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This paper presents fundamental researches based on the electronic structure calculations and X absorption spectroscopy, allowing the knowledge on nuclear fuels at an atomic scale. They bring a better understanding of these material behavior to accurate the macroscopic simulation. The calculation methods, the experimental techniques of validation and the ab initio calculations results are detailed. (A.L.B.)

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Energy Technology Data Exchange (ETDEWEB)

We present a formulation of ab initio electronic structure calculations in a finite magnetic field, which retains the simplicity and efficiency of techniques widely used in first principles molecular dynamics simulations, based on plane-wave basis sets and Fourier transforms. In addition we discuss results obtained with this method for the energy spectrum of interacting electrons in quantum wells, and for the electronic properties of dense fluid deuterium in a uniform magnetic field.

Energy Technology Data Exchange (ETDEWEB)

This conference was held December 4--8, 1994 in Asilomar, California. The purpose of this meeting was to provide a forum for exchange of state-of-the-art information concerning the prediction of protein structure. Attention if focused on the following: comparative modeling; sequence to fold assignment; and ab initio folding.

UK PubMed Central (United Kingdom)

Electronic and structural properties of antiphase boundaries in group III-V semiconductor compounds have been receiving increased attention due to the potential to integration of optically-active III-V...Full Text Available

International Nuclear Information System (INIS)

Ab initio total-energy calculations, based on the exact muffin-tin orbital method, are used to determine the elastic properties of Pd1-xAgx random alloys in the face-centered-cubic crystallographic phase. The compositional disorder is treated within the coherent-potential approximation. The single crystal and polycrystalline elastic constants and the Debye temperature are calculated for the whole range of concentration, 0?x?1. It is shown that the variation in the elastic parameters of Pd-Ag alloys with chemical composition strongly deviates from a simple linear or parabolic trend. The complex electronic origin of these anomalies is demonstrated.

International Nuclear Information System (INIS)

By using a variational Monte Carlo method, we examine an effective low-energy model for LaFeAsO derived from an ab initio downfolding scheme. We show that quantum and many-body fluctuations near the antiferromagnetic (AF) quantum critical point largely reduce the antiferromagnetic ordered moment. Our derived model not only quantitatively reproduces the small ordered moment in LaFeAsO, but also accounts for the diversity from LaFePO, BaFe_2As_2 to FeTe. Electron correlation is found to determine the observed material dependence. We also find that LaFeAsO is subject to large orbital fluctuations, sandwiched by the AF Mott insulator and weakly correlated metals. The orbital fluctuations and Dirac-cone dispersion hold keys for the diverse magnetic properties. (author)

International Nuclear Information System (INIS)

The structure of ammonium azide (NH_4)N_3 was (re-)determined ab initio from x-ray powder diffraction experiment using synchrotron radiation. We tried to detail and comment the different steps involved in the structure determination. The compound crystallize in the orthorhombic Pmna space group (no.53) with a = 8.937(1) A, b= 3.8070(5) A, c = 8.664(1) A, V = 294.79(7) A"3; Z= 4. It was possible to locate and refine the hydrogen coordinates, in two different approaches, and to establish the H-bonds. The final structural parameters are in good agreement with previous results based on three-dimensional neutron diffraction. (Author)

Science.gov (United States)

Ab initio lattice dynamics based on linear response method are performed for high pressure phase of yttrium to describe electron-phonon coupling and subsequent superconducting behavior. The critical temperature Tc in fcc-Y increases monotonically with pressure up to 9.25 K at 31 GPa, which is quantitatively in excellent agreement with two quasihydrostatic experiments and is qualitatively compatible with recent experiments. The excellent agreement with experiments gives us a better understanding of the effective pseudopotential ?* as well as spectral function ?2(?)F(?) in yttrium. These results demonstrate that there exists strong electron-phonon coupling in Y within the studied pressure regime, and for lower pressure electron correlation becomes stronger. Generally, it is found that superconductivity in yttrium under pressure can be described quantitatively within standard theory of phonon-mediated superconductivity.

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Ab initio planewave pseudopotential method is used to study carbon diffusion and pairing in crystalline silicon. The calculation is performed with a 40 Ry planewave cutoff and 2x2x2 special k-point sampling with a supercell of 64 atoms. It is found that substitutional carbon attracts interstitial Si forming a <001> C interstitial with a large binding energy of 1.45 eV. The interstitial carbon is mobile and can migrate with a migration energy of 0.5 eV. The interstitial carbon can bind further to another substitutional carbon forming a substitutional carbon-interstitutional carbon pair with a binding energy of 1.0 eV. This model is used to understand the effect of high C concentration on the transient enhanced diffusion in Si.

Energy Technology Data Exchange (ETDEWEB)

This book examines some of the basic principles behind chemical reactions kinetics. Topics considered include ab initio determination of potential energy for chemical reactions; semi-empirical potential energy surfaces; general theory of reactive scattering: different equation approach; and integral equation approach to reactive scattering.

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We have measured the oxygen positions in LaNiO{sub 3} films to elucidate the coupling between epitaxial strain and oxygen octahedral rotations. The oxygen positions are determined by comparing the measured and calculated intensities of half-order Bragg peaks, arising from the octahedral rotations. Combining ab initio density-functional calculations with these experimental results, we show how strain systematically modifies both bond angles and lengths in this functional perovskite oxide.

International Nuclear Information System (INIS)

Using ab initio (SCF/6-31G) method, mechanisms of proton migrations in methaboric acid dimers have studied. It is shown that in all the dimers considered a cooperative transfer of protons occurs. The calculated values of activation barriers of cooperative proton transfer reactions in the dimers are equal to 28.6 kcal/mol.

Energy Technology Data Exchange (ETDEWEB)

The ab initio pseudopotential method is used to study transient-enhanced-diffusion (TED) related processes. The electronic degrees of freedom are included explicitly, together with the fully self-consistent treatment of the electron charge density. A large supercell and a fine k-point mesh are used to ensure numerical convergence. Such method has been demonstrated to give quantitative description of defect energetic. We will show that boron diffusion is significantly enhanced in the presence of the Si interstitial due to the substantial lowering of the migrational barrier through a kick-out mechanism. The resulting mobile boron can also be trapped by another substitutional boron, forming an immobile and elect rically inactive two-boron pair. Similarly, carbon diffusion is also enhanced significantly due to the pairing with Si interstitial. However, carbon binds to Si interstitial much more strongly than boron does, taking away most Si ...

International Nuclear Information System (INIS)

In this thesis, a new ab-initio method for molecular dynamics within the framework of density functional theory was developed and implemented. It is strongly related to the projector-augmented-wave method (PAW) by P. Bloechl, but also includes elements of a pseudocharge method proposed by M. Weinert for the full-potential linearized augmented plane wave method (FLAPW). Like the FLAPW-method, the PAW-method is an all-electron method. In the later case, the hamiltonian takes quite a simple form similar to the one obtained when using normconserving Kleinman-Bylander-type pseudopotentials or ultrasoft Vanderbilt pseudopotentials. The PAW-method allows for an efficient calculation of systems containing virtually any element of the periodic table, including those which require high numerical effort when treated using normconserving pseudopotentials (e.g. 2p-elements like oxygen or 3d-transitional metals like copper). In addition, a higher accuracy compared to the ...

CERN Document Server

Over the last decade {\\it ab initio} modeling of material properties has become widespread in diverse fields of research. It has proved to be a powerful tool for predicting various properties of matter under extreme conditions. We apply modern computational chemistry and materials science methods, including density functional theory (DFT), to solve lingering problems in the modeling of the dense atmospheres of cool white dwarfs ($T_{\\rm eff}\\rm <7000 \\, K$). Our work on the revision and improvements of the absorption mechanisms in the hydrogen and helium dominated atmospheres resulted in a new set of atmosphere models. By inclusion of the Ly-$\\rm \\alpha$ red wing opacity we successfully fitted the entire spectral energy distributions of known cool DA stars. In the subsequent work we fitted the majority of the coolest stars with hydrogen-rich models. This finding challenges our understanding of the spectral evolution of cool white ...

CERN Document Server

The nature of the first generation of stars in the Universe remains largely unknown. Observations imply the existence of massive primordial stars early in the history of the universe, and the standard theory for the growth of cosmic structure predicts that structures grow hierarchically through gravitational instability. We have developed an ab initio computer simulation of the formation of primordial stars that follows the relevant atomic and molecular processes in a primordial gas in an expanding universe. The results show that primeval density fluctuations left over from the Big Bang can drive the formation of a tiny protostar with a mass of just one percent that of the sun. The protostar is a seed for the subsequent formation of a massive primordial star.

Energy Technology Data Exchange (ETDEWEB)

We present ab-initio calculations of the electronic structure of small Fe clusters (1-9 atoms) on Ni(001), Ni(111), Cu(001) and Cu(111) surfaces. Our focus is on the spin moments and their dependence on cluster size and shape. We derive a simple quantitative rule that relates the moment of each Fe atom linearly to its coordination number. Thus, for an arbitrary Fe cluster the spin moment of the cluster and of the individual Fe atoms can be readily found if the positions of the atoms are known. (orig.)

British Library Electronic Table of Contents (United Kingdom)

By means of ab-initio electronic structure calculation and one-dimensional Boltzmann transport equation solution, we investigate the size dependent thermoelectric (TE) properties of n-type ZnO nanowires (NWs) and surface passivation effects. As demonstrated by our calculations, largest figure of merit ZT achievable in thin NWs is larger than that in wide NWs, whereas being restrained by higher demand of n-type doping. Moreover, bare NWs are superior in TE application comparing with the passivated. To compete with conventional TE materials, lattice thermal conductivity of ZnO NWs should be at least 2 orders of magnitude lower than bulk value.

International Nuclear Information System (INIS)

We present results from a kinetic Monte Carlo simulation of boron transient enhanced diffusion (TED) in silicon. Our approach avoids the use of phenomenological fits to experimental data by using a complete and self-consistent set of values for defect and dopant energetics derived mostly from ab initio calculations. The results predict that, during annealing of 40 keV B-implanted Si at 800 degree C, there exists a time window during which all the implanted boron atoms are substitutional. At earlier or later times, the interactions between free silicon self-interstitials and boron atoms drive the growth of boron clusters and result in an inactive boron fraction. The results show that the majority of boron TED takes place during the growth period of interstitial clusters and not during their dissolution. copyright 1998 American Institute of Physics.

Energy Technology Data Exchange (ETDEWEB)

A first-principles quasiparticle approach to the electronic excitation energies in crystals and at surfaces is described. The quasiparticle energies are calculated within the GW approximation for comparison with photoemission and other spectroscopic experiments. Applications of the method to bulk semiconductors and the Si(111)2[times]l, Ge(111)2[times]l. and H/Si(III) surfaces are presented. In both cases, significant self-energy corrections arising from many-electron effects to the excitation energies are found. Using atomic positions from total energy minimization, the calculated excitation energies explain quantitatively the experimental spectra. This approach thus provides an ab initio means for analyzing and predicting results from spectroscopic probes.

Energy Technology Data Exchange (ETDEWEB)

By ab-initio calculation we show that the (Ga,Fe)N ground state may be changed from anti-ferromagnetic to ferromagnetic by acceptor defect like Ga vacancies. The electronic structures are calculated by using the Korringa-Kohn-Rostoker (KKR) method combined with coherent potential approximation (CPA). We show that we can increase the magnetic moment of Fe in p-type GaN by oxygen co-doping. Mechanism of exchange interactions between magnetic ions in p-type (Ga,Fe)N is also studied. The effect of external magnetic field on the electronic structure of (Ga, Fe)N and p-type (Ga, Fe)N is investigated.

British Library Electronic Table of Contents (United Kingdom)

The transformation mechanism of hexagonal delta phase from the disordered bcc gamma phase has not been reported before in the Zr-rich U-Zr alloy system. With the help of X-ray diffraction, transmission electron microscopy (TEM) and high-resolution TEM analyses it was shown that the gamma to delta conversion takes place by the lattice collapse mechanism of omega transformation. It was also ascertained that a higher aging temperature or time promotes the growth of all four variants of the delta phase within a parent gamma grain. In addition, ab initio electronic structure calculations showed that the bcc to hexagonal transformation, involving partial ordering of the parent bcc phase followed by (111) plane collapse, is energetically favorable.

British Library Electronic Table of Contents (United Kingdom)

In order to obtain the electronic structure of leucine (Leu) in aqueous solution, we studied three systems: Leu+7H2O, Leu+8H2O and Leu+9H2O. The results indicated that the system Leu+8H2O was the only choice which was both acceptable and doable: its computational effort was affordable, and it could simulate a main part of the solvent effect on the electronic structure of Leu in solution. Based on the system Leu+8H2O, all-electron, ab initio calculations were performed to construct an equivalent potential of water for the electronic structure of Leu with dipoles. The results showed that the main effect of water on the electronic structure of Leu was raising the occupied states about 0.0824 Ry on average, and broadening the energy gap by 11%. The water effect on the electronic structure of L...

Energy Technology Data Exchange (ETDEWEB)

We have developed a kinetic Monte Carlo (kMC) simulator that links atomic migration and binding energies determined primarily from first principles calculations to macroscopic phenomena and laboratory time scales. Input for the kMC simulation is obtained from a combination of ab initio planewave pseudopotential calculations, molecular dynamics simulations, and experimental data. The simulator is validated against an extensive series of experimental studies of the diffusion of B spikes in self-implanted Si. The implant energy, dose, and dose rate, as well as the detailed thermal history of the sample, are included. Good agreement is obtained with the experimental data for temperatures between 750 and 950 C and times from 15 to 255 s. At 1050o C we predict too little diffusion after 105 s compared to experiment: apparently, some mechanism which is not adequately represented by our model becomes important at this temperature. Below 1050o C, the ...

Energy Technology Data Exchange (ETDEWEB)

(12/11)CASSCF and (12/11)CASPT2 ab initio electronic structure calculations with both the cc-pVDZ and cc-pVTZ basis sets find that there is a barrier to the very exothermic hydrogen shift that converts singlet methylnitrene, CH{sub 3}N, to methyleneimine, H{sub 2}C{double{underscore}bond}NH. These two energy minima are connected by a transition structure of C{sub s} symmetry, which is computed to lie 3.8 kcal/mol above the reactant at the (12/11)CASPT2/cc-pVTZ//(12/11)CASSCF/cc-pVTZ level of theory. The (12/11)CASSCF/cc-pVTZ value for the lowest frequency vibration in the transition structure is 854 cm{sup {minus}1}, and CASPT2 calculations concur that this a{double{underscore}prime} vibration does indeed have a positive force constant. Thus, there is no evidence that this geometry is actually a mountain top, rather than a transition structure, on the global potential energy surface or that a C{sub 1} pathway of lower energy connects the ...

Energy Technology Data Exchange (ETDEWEB)

Use of hydrogen absorbing alloys in various practical applications is always connected with the problem of production of starting alloys. The transition from laboratory samples to small-scale production involves the change of furnace and its operation mode and this has an effect on the preparation method of mixture of starting metal. Also, for some applications such as thermosorption compressors the exact values of thermodynamical parameters of reaction are needed. In the present work we present the results of investigation of series Laves phase hydrogen-absorbing alloys which can be promising in for use in different devices. 1 ref.

British Library Electronic Table of Contents (United Kingdom)

We carried out theoretical analyses based on ab initio calculations incorporates in which free energy of the vapor phase is incorporated in order to determine the initial growth kinetics of c-GaN on GaN(001)-(4x1). The feasibility of the theoretical approach had been confirmed by calculations of Ga adsorption-desorption transition temperature and transition beam equivalent pressures on the GaAs(001)-(4x2)b2 surface in our previous work [Y. Kangawa, T. Ito, A. Taguchi, K. Shiraishi, T. Ohachi, Surf. Sci. 493 (2001) 178]. The results of calculations suggest that no Ga adsorption occurs on the initial surface under typical growth conditions but that a Ga adsorption site appears after N adsorption on GaN(001)-(4x1). That is, in the initial growth stage of c-GaN on GaN(001)-(4x1), a N-adsorbed ...

International Nuclear Information System (INIS)

We report ab initio calculations of positron wave functions in the high-T/sub c/ superconductors YBa_2Cu_3O_7, Bi_2Sr_2CaCu_2O_8, and Tl_2Ba_2CaCu_2O_8 using the general potential linearized augmented plane-wave method. The calculated positron wave functions are fairly insensitive to whether or not electron-positron correlation is included in the calculation for YBa_2Cu_3O_7 and Tl_2Ba_2CaCu_2O_8, but the calculated positron density is quite sensitive to correlation in Bi_2Sr_2CaCu_2O_8. While the positron wave function samples primarily the chain region in YBa_2Cu_3O_7, the results indicate that positrons should be good probes of the Cu-O layer-derived electronic states near the Fermi energy in Tl_2Ba_2CaCu_2O_8 since a large overlap with these states is predicted.

British Library Electronic Table of Contents (United Kingdom)

Some kind of one-dimensional (1D) peanut-shaped fullerene polymers (PSFPs) exhibit metallic properties, but their occurrence conditions are not yet clarified. By using the VASP (Vienna ab-initio simulation package) with density functional theory (DFT) and projector augmented wave (PAW) method, we have performed first-principles electronic structure calculations of four basic 1D PSFPs, T1, T2, T6, and T7 (the name of T1-T6 is the same as that of Wang et al. [9]) and two associated 1D PSFPs, T1SW1 and T6SW that are created by generalized Stone-Wales transformation (GSW) from T1 and T6. We found that almost regular six-membered rings connected throughout the tube are necessary to get metallic properties for the 1D PSFPs, although there may be several other conditions to expect metallic proper...

International Nuclear Information System (INIS)

We have measured the lattice relaxation around As in Si at a homogeneous As concentration of 4x10"1"8 cm"-"3 by EXAFS spectroscopy. From the absorption spectra, distances up to the 4th shell could be extracted. A sizeable misfit due to an increased distance is only observed for the 1st shell. Complementing our experimental work we have performed ab initio calculations based on the density functional theory with the WIEN97 package which uses the linearised augmented plane wave method and with the FHI96md program which uses first-principles pseudo-potentials and a plane wave basis set to investigate the size dependence of the super-cells constructed around one substitutional As atom. The calculations yielded good agreement with our EXAFS experiment so that the determined relaxations can be used as a solid basis for further interpretations of derived parameters such as hyperfine interaction parameters in defect complexes.

Energy Technology Data Exchange (ETDEWEB)

The IR double-resonance techniques IR/R2PI (infrared/resonant 2-photon ionization), IR/PIRI (infrared-photo-induced Rydberg ionization) and IR-photodissociation spectroscopy are valuable tools to investigate structure, vibrations, and dynamical processes of neutral and ionic hydrogen-bonded clusters containing aromatic molecules. In this paper we report on the application of the IR double-resonance techniques to determine the NH and OH stretching vibrations of 4-aminophenol and 4-aminophenol(H{sub 2}O){sub 1}, both in the neutral (S{sub 0}) and ionic (D{sub 0}) ground state. All vibrational frequencies obtained for 4-aminophenol and the cluster are compared with the values obtained from ab initio and DFT calculations. In the S{sub 0} state, a trans-linear arrangement of 4-aminophenol(H{sub 2}O){sub 1} is obtained containing an O-H. O hydrogen bond. In the D{sub 0} state an overlay of two spectra can be observed resulting from the trans-linear ...

International Nuclear Information System (INIS)

The atomic structures of calcium sialons Ca_xSi_1_2_-_mAl_mN_1_6 (m = 0.5, 1, 2, 4) with the #alpha#- or #beta#-Si_3N_4-type structure were calculated, using the ab initio DFT approach, including relaxations of both lattice parameters and positions of the atoms. For all m values the #alpha#-Si_3N_4-type structure has a lower energy than the #beta#-type. For m = 1, 2 and 4 the #alpha#-type structure is also stable against decomposition into the metal nitrides, in agreement with experimental data. For m = 0.5 stability becomes uncertain. Al ions prefer positions close to Ca. Rather strong structural relaxations occur around the Ca ion.

Energy Technology Data Exchange (ETDEWEB)

We demonstrate tuning of Schottky energy barriers in organic electronic devices by utilizing chemically tailored electrodes. The Schottky energy barrier of Ag on poly[2-methoxy], 5-(2{prime}-ethyl-hexyloxy)- 1,4-phenylene was tuned over a range of more than 1 eV by using self-assembled monolayers (SAM{close_quote}s) to attach oriented dipole layers to the Ag prior to device fabrication. Kelvin probe measurements were used to determine the effect of the SAM{close_quote}s on the Ag surface potential. {ital Ab} {ital initio} Hartree-Fock calculations of the molecular dipole moments successfully describe the surface potential changes. The chemically tailored electrodes were then incorporated in organic diode structures and changes in the metal/organic Schottky energy barriers were measured using an electroabsorption technique. These results demonstrate the use of self-assembled monolayers to control metal/organic interfacial electronic properties. ...

CERN Document Server

We show that accretion disks, both in the subcritical and supercritical accretion rate regime, may exhibit significant amplitude luminosity oscillations. The luminosity time behavior has been obtained by performing a set of time-dependent 2D SPH simulations of accretion disks with different values of alpha and accretion rate. In this study, to avoid any influence of the initial disk configuration, we produced the disks injecting matter from an outer edge far from the central object. The period of oscillations is 2 - 50 s respectively for the two cases, and the variation amplitude of the disc luminosity is 10^38 - 10^39 erg/s. An explanation of this luminosity behavior is proposed in terms of limit cycle instability: the disk oscillates between a radiation pressure dominated configuration (with a high luminosity value) and a gas pressure dominated one (with a low luminosity value). The origin of this instability is the difference between the heat produced by viscosity and the energy ...

CERN Document Server

Without using any moduli, sheaves, stacks, nor any analytic, nor category-type arguments, we exhibit an analogue to Geometric Langlands Theory in an entirely model-independent, non-perturbative,purely smooth topological context in Artin Presentation Theory. A basic initial feature is that AP Theory, as a whole, is already, ab initio, a universal canonical 2D sigma-model, targeting smooth, compact, simply-connected 4-manifolds with a connected boundary, and its topological Planckian quantum starting point, as well as its cone-like, infinitely-generated at each stage, graded group of homology-preserving, but topology-changing transitions/interactions, exhibit the most general qualitative S-duality. We first point out the numerous mathematically rigorous, model-free, (i.e., intrinsic), topological AP analogues with the heuristic Kapustin-Witten version of Geometric Langlands theory, as well as the crucial differences between the two theories. The ...

Energy Technology Data Exchange (ETDEWEB)

Increased nitrogen levels have been correlated with decreased ductility and elevated ductile-to-brittle transition temperature in pressure vessel steels [1]. However, the exact role played by nitrogen in the embrittlement of steels remains unclear. Miller and Burke have reported atom probe ion microscopy findings from neutron-irradiated low-alloy pressure vessel steel showing the presence of a 1 to 2 ruonolayer thick film of Mo, N, and C at prior austenitic grain boundaries (GB's) [2], suggesting a role for nitrogen as an intergranular embrittler. It is of interest for the development of mitigation strategies whether nitrogen must combine with other impurities to form nitride precipitates in order to exert an embrittling effect. Briant et al [1] have associated the embrittling effect of N in steels exclusively with intergranular nitride formation. This association suggests that high nitrogen levels may be acceptable if nitride precipitation at grain boundaries is suppressed. ...

Science.gov (United States)

The gas-phase reaction of benzene with O(3P) is of considerable interest for modeling of aromatic oxidation, and also because there exist fundamental questions concerning the prominence of intersystem crossing in the reaction. While its overall rate constant has been studied extensively, there are still significant uncertainties in the product distribution. The reaction proceeds mainly through the addition of the O atom to benzene, forming an initial triplet diradical adduct, which can either dissociate to form the phenoxy radical and H atom, or undergo intersystem crossing onto a singlet surface, followed by a multiplicity of internal isomerizations, leading to several possible reaction products. In this work, we examined the product branching ratios of the reaction between benzene and O(3P) over the temperature range of 300 to 1000 K and pressure range of 1 to 10 Torr. The reactions were initiated by pulsed-laser photolysis of NO2 in the presence of benzene and helium buffer in a ...

Energy Technology Data Exchange (ETDEWEB)

Noncollinear (NC) magnetism is common in nature, especially when there exist geometrical frustration and chemical imparity in the system. In this work we studied the NC magnetism and the response to external magnetic fields in surfaces and interfaces of transition metals by using an semi-empirical tight-binding (TB) method that parameterized to the ab initio TB-LMTO calculations. We implemented this method to study two systems. The first one is the system of 6 Mn monolayers on Fe(001) substrate. Due to the complex structure and magnetic properties of Mn, we found 23 collinear magnetic configurations but only one NC configuration. The collinear ground state has a layered antiferromagnetic (AFM) coupling which agrees with previous experiments and calculations. In the NC configuration the local AFM coupling in the Mn layers is preserved, but the surface is 90 degree coupled to the substrate. Similar to the experiment in CdCr{sub 2}O{sub 4}, we ...

Energy Technology Data Exchange (ETDEWEB)

Infrared spectra of bicyclo[1.1.1]pentane (C5H8) have been recorded at a resolution (0.0015 cm-1) sufficient to resolve for the first time individual rovibrational lines. This initial report presents the ground state constants for this molecule determined from the detailed analysis of three of the ten infrared-allowed bands, v14(e?) at 540 cm-1, v17(a2?) at 1220 cm-1, v18(a2?) at 832 cm-1, and a partial analysis of the v11(e?) band at 1237 cm-1. The upper states of transitions involving the lowest frequency mode, v14(e?), show no evidence of rovibrational perturbations but those for the v17 and v18 (a2?) modes give clear indication of Coriolis coupling to nearby e? levels. Accordingly, ground state constants were determined by use of the combination-difference method for all three bands. The assigned frequencies provided over 3300 consistent ground state difference values, yielding the following constants for the ground state (in units of cm-1): B0 = 0.2399412(2), DJ = 6.024(6) x 10-8, ...

Energy Technology Data Exchange (ETDEWEB)

A massively-parallel ab initio computer code, which uses Gaussian bases, pseudopotentials, and the local density approximation, permits the study of transition-metal systems with literally hundreds of atoms. We present total energies and relaxed geometries for Ru, Pd, and Ag clusters with N = 55, 135, and 140 atoms; we also used the DMOL code to study 13-atom Pd and Cu clusters, with and without hydrogen. The N = 55 and 135 clusters were chosen because of simultaneous cubo-octahedral (fcc) and icosahedral (icos) sub-shell closings, and we find icos geometries are preferred. Remarkably large compressions of the central atoms are observed for the icos structures (up to 6% compared with bulk interatomic spacings), while small core compressions ({approx} 1 %) are found for the fcc geometry. In contrast, large surface compressive relaxations are found for the fcc clusters ({approx} 2-3% in average nearest neighbor spacing), while the icos surface ...

International Nuclear Information System (INIS)

Ab initio total energy calculations within the framework of density functional theory have been performed for water molecule adsorption on the (0001) surface of double hexagonal packed americium using a full-potential all-electron linearized augmented plane wave plus local orbitals method (FP-L/APW+lo). Subsequent partial dissociation (OH+H) and complete dissociation (H+O+H) of the water molecule have been examined. The completely dissociated H+O+H configuration exhibit the strongest binding with the surface (3.35 eV), followed by partially dissociated species OH+H (2.23 eV), with all molecular H_2O configurations showing weak physisorption (0.366 eV). For molecular adsorptions, the flat lying orientation of the water molecule if found to be more favorable for majority of the cases. In the case of partial dissociation (OH+H), the vertical orientation of OH molecule with O facing the surface adsorbed at a h3 adsorption site and the H atom ...

International Nuclear Information System (INIS)

Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorption on the (0001) surface of double hexagonal packed (dhcp) americium using a full-potential all-electron linearized augmented plane wave plus local orbitals method. Chemisorption energies were optimized with respect to the distance of the adatom from the relaxed surface for three adsorption sites, namely top, bridge, and hollow hcp sites, the ad-layer structure corresponding to the coverage of a 0.25 monolayer in all cases. Chemisorption energies were computed at the scalar-relativistic level (no spin-orbit coupling NSOC) and at the fully relativistic level (with spin-orbit coupling SOC). The two-fold bridge adsorption site was found to be the most stable site for O at both the NSOC and SOC theoretical levels with chemisorption energies of 8.204 eV and 8.368 eV respectively, while the three-fold ...

Energy Technology Data Exchange (ETDEWEB)

An essential issue in gallium (Ga)-stabilized fcc-phase plutonium ({delta}-Pu) is the formation of helium (He) voids and bubbles emanating from the radiolytic decay of the Pu. The rate of formation of He voids and bubbles is related to the He-defect formation energies and their associated migration barriers. The size and shape distributions of the bubbles are coupled to these critical migration processes. The values of the defect formation energies, internal pressure, and migration barriers can be estimated from atomistic calculations. Complicating this picture is the destruction of He-filled voids and bubbles by subsequent radiolytic decay events. The present study concerns the construction of the necessary potential energy surfaces for the Pu-He and He-He interactions within the modified embedded atom method (MEAM). Once fully tested, the potentials will be used to estimate the He-defect formation energies and barriers to the migration of these defects for both interstitial and ...

International Science & Technology Center (ISTC)

Thermodynamic Stable Metal Compositions for Improvement of an Operational Safety of Constructional Materials under Conditions of Multifactor Loadings of an Aggressive Environment

UK PubMed Central (United Kingdom)

Abs are central to malaria immunity, which is only acquired after years of exposure to Plasmodium falciparum (Pf). Despite the enormous worldwide burden of malaria,...Full Text Available

Wastenet

... Thermodynamics & Fluid - EA BOOKS About us | My EA Books | Contact us | Authors Home page Currently ...Electronics Environmental Management Mechanical Multi-disciplinary Quality Railways Structural Water CATEGORIES Books Mechanical Thermodynamics & Fluid Thermodynamics & Fluid Display: 10 results ... Display product Add to shopping basket Engineering Thermodynamics: A Computer Approach, 3rd Edition AU$99.09 ex-GST Terms and Conditions A ...textbook for applied or engineering thermodynamics, or as a reference for practicing engineers, the book uses extensive in-text, solved examples and ...

UK PubMed Central (United Kingdom)

This paper describes a thermodynamic analysis of multivalent interactions, with the goal of clarifying the influence of the linker on the enhancement in avidity due to multivalency. The use...Full Text Available

British Library Electronic Table of Contents (United Kingdom)

In this study acrylonitrile-butadiene-styrene (ABS) terpolymer was reinforced with HNO3-treated short carbon fibers (HCFs). The effects of HCF concentration on the tensile properties of the composites were examined. Increasing the HCF concentration in the ABS matrix from 10 wt% to 30 wt% resulted in improved tensile strength and tensile modulus. To obtain a strong interaction at the interface, polyamide-6 (PA6) at varying concentrations was introduced into the ABS/10 wt% HCF composite. The incorporation and increasing amount of PA6 in the composites increased tensile properties of the ABS/PA6/HCF systems due to the improved adhesion at the interface, which was confirmed by the ratio of tensile strength as an adhesion parameter. These results were also supported by scanning electron microgr...

International Nuclear Information System (INIS)

We present a general procedure to construct the first law of thermodynamics on the apparent horizon and illustrate its validity by examining it in some extended gravity theories. Applying this procedure, we can describe the thermodynamics on the apparent horizon in Randall-Sundrum braneworld imbedded in a nontrivial bulk. We discuss the mass-like function which was used to link Friedmann equation to the first law of thermodynamics and obtain its special case which gives the generalized Misner-Sharp mass in Lovelock gravity.

UK PubMed Central (United Kingdom)

Computational methods for determining the secondary structure of RNA sequences from given alignments are currently either based on thermodynamic folding, compensatory base pair substitutions or both....Full Text Available

UK PubMed Central (United Kingdom)

BackgroundIn this study we investigated the predictability of three thermodynamic quantities related to complex formation. As a model system we chose the host-guest complexes of...Full Text Available

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This paper consists of two parts. Part 1 deals with the thermodynamic and thermoeconomic methodology of a trigeneration (TRIGEN) system with a rated output of 6.5 MW gas-diesel engine while the application of the methodology is presented in Part 2. The system has been installed in the Eskisehir Industry Estate Zone in Turkey. Thermodynamic methodology includes the relations and performance parameters for energy and exergy analysis, while thermoeconomic methodology covers the cost balance relations, cost of products and thermodynamic inefficiencies, relative cost difference and exergoeconomic factor. (author)

UK PubMed Central (United Kingdom)

The multidrug efflux transporter AcrAB-TolC is known to pump out a diverse range of antibiotics, including β-lactams. However, the kinetic constants of the efflux process, needed for the quantitative...Full Text Available

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Ammonia borane (AB) and sodium borohydride (SBH) are candidate materials for on-board hydrogen storage that can be dehydrogenated upon demand. The rheological properties of the dehydrogenated by-products are important to quantify their removal and transportability from the hydrogen storage system. This paper presents visco-elastic property (elastic stiffness and viscous damping) measurements of the spent fuels obtained from AB hydrolysis, hydrothermolysis and thermolysis; and SBH hydrolysis. Smaller stiffness and larger mobility (or smaller viscous damping) indicate better transportability of the spent fuel. In addition, flow property (dynamic angle of repose and avalanching time) measurements for the hydrolysis spent fuels of AB and SBH are also presented. Comparing with the SBH hydrolysis spent fuel, the AB hydrolysis spent fuel had a lower stiffness and larger mobility, as well as lower angles of ...

British Library Electronic Table of Contents (United Kingdom)

Interactions between cationic dye-cationic surfactant and anionic dye-cationic surfactant systems were investigated in aqueous solutions using spectrophotometric method at 288.15, 298.15, 308.15 and 318.15K. C.I. Basic Red 9 (BR9) and C.I. Acid Blue 25 (AB25) were used as cationic and anionic dyes, respectively, and hexadecyltrimethylammonium bromide (HDTMABr) was selected as cationic surfactant in this study. Although there was an interaction between the AB25 and the HDTMABr molecules, an interaction between the BR9 and HDTMABr did not occur due to the electrostatic repulsion forces. Binding constants and partition coefficients between the micellar and the bulk water phases for the AB25-HDTMABr system were calculated from the changes in absorbance values and the critical micelle concentra...

CERN Document Server

We complete the effective potential calculation of the two-loop, top/bottom Yukawa corrections to the Higgs boson masses in the Minimal Supersymmetric Standard Model, by computing the O(at^2 + at*ab + ab^2) contributions for arbitrary values of the bottom Yukawa coupling. We also compute the corrections to the minimization conditions of the effective potential at the same perturbative order. Our results extend the existing O(at^2) calculation, and are relevant in regions of the parameter space corresponding to tan(beta) >> 1. We extend to the Yukawa corrections a convenient renormalization scheme, previously proposed for the O(ab*as) corrections, that avoids unphysically large threshold effects associated with the bottom mass and absorbs the bulk of the corrections into the one-loop expression. For large values of tan(beta), the new contributions can account for a variation of several GeV in the lightest Higgs boson ...

British Library Electronic Table of Contents (United Kingdom)

The main objective of this work was to investigate the biosorption performance of unmodified and Cetylpyridinium chloride (CPC)-modified biomass of Penicillium YW 01 for Acid Blue 25 (AB 25). Maximum biosorption capacity of AB 25 onto CPC-modified biosorbent was 118.48mgg^-^1 under phosphoric-phosphate buffer with initial dye concentration of 200mgL^-^1 at 30^oC. The biosorption pattern of AB 25 onto unmodified biosorbent in aqueous solution and phosphoric-phosphate buffer was well fitted with both Langmuir and Freundlich isotherm models. While the equilibrium data of CPC-modified biosorbent in aqueous solution and phosphoric-phosphate buffer failed to fit the Freundlich isotherm model, indicating the monolayer biosorption formed onto CPC-modified biosorbent. The values of initial biosorpt...

UK PubMed Central (United Kingdom)

Pathogenic strains of Vibrio cholerae are lysogens of the filamentous phage CTXφ, which carries the genes for cholera toxin (ctxAB). We found that the titers...Full Text Available

Science.gov (United States)

To study the effects of atmospheric species on the fatigue crack growth behavior of an a+B titanium

UK PubMed Central (United Kingdom)

Despite the demonstrated clinical efficacy of CD20 monoclonal antibody (mAb) for lymphoma therapy, the in vivo mechanisms of tumor depletion remain controversial and variable. To identify the molecular...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

Air conditioning of urban electric cars by Peltier effect is simulated. Advantages (noise, simplicity of construction and of regulation, good heating performances...) and disadvantages (cooling performances lower than actual compressors, actual costs...) are presented. (A.B.). 8 refs., 5 figs.

UK PubMed Central (United Kingdom)

A DNA fragment located on the 3' side of the Coxiella burnetii htpAB operon was determined by Southern blotting to exist in approximately 19 copies in the Nine Mile I genome. The DNA sequences of this...Full Text Available

British Library Electronic Table of Contents (United Kingdom)

Solution and dilution enthalpies of aqueous solutions of potassium diclofenac salt (K_DC) were measured by an isoperibolic calorimeter at 298.15 and 318.5?K. Heat capacities of the solutions with concentrations 0.002?0.09?mol?kg?1 were obtained at the temperature interval of 288.15?318.15?K using a scanning adiabatic microcalorimeter. The virial coefficients were derived from Pitzer?s model, and the excess thermodynamic functions of both the solvent and the solute of the solution were calculated. The concentration and temperature dependencies of thermodynamic characteristics of the solution were analyzed and discussed.

British Library Electronic Table of Contents (United Kingdom)

The thermodynamic characteristics of adsorption of iodobenzene, 2-iodothiophene, and 1- and 2-iodoadamantanes on the surface of graphitized thermal carbon black were determined experimentally. The influence of the special features of the molecular structure of the adsorbates on the thermodynamic characteristics of adsorption was studied. The atom-atom approximation of the semiempirical molecular-statistical theory of adsorption was used to calculate the thermodynamic characteristics of adsorption of the adsorbates using the newly determined potential function parameters of pair intermolecular interaction (?(r)) of I with C atoms of the basal graphite face. For the example of isostructural monohalogenated benzenes, thiophenes, and adamantanes, a comparative analysis of the contributions of ...

International Nuclear Information System (INIS)

A #lambda#gt11 cDNA library was constructed from poly(U)-Spharose-selected Entamoeba histolytica trophozoite RNA in order to clone and identify surface antigens. The library was screened with rabbit polyclonal anti-E. histolytica serum. A 700-base-pair cDNA insert was isolated and the nucleotide sequence was determined. The deduced amino acid sequence of the cDNA revealed a cysteine-rich protein. DNA hybridizations showed that the gene was specific to E. histolytica since the cDNA probe reacted with DNA from four axenic strains of E. histolytica but did not react with DNA from Entamoeba invadens, Acanthamoeba castellanii, or Trichomonas vaginalis. The insert was subcloned into the expression vector pGEX-1 and the protein was expressed as a fusion with the C terminus of glutathione S-transferase. Purified fusion protein was used to generate 22 monoclonal antibodies (mAbs) and a mouse polyclonal antiserum specific for the E. histolytica portion of the fusion protein. ...

Science.gov (United States)

... Chem. Res., in press, 2006. 8. Smith, BL, Bruno, TJ, Advanced distillation curve measurement with a model predictive temperature controller. Int. ...

CERN Document Server

In order to describe quantum heat engines, here we systematically study isothermal and isochoric processes for quantum thermodynamic cycles. Based on these results the quantum versions of both the Carnot heat engine and the Otto heat engine are defined without ambiguities. We also study the properties of quantum Carnot and Otto heat engines in comparison with their classical counterparts. Relations and mappings between these two quantum heat engines are also investigated by considering their respective quantum thermodynamic processes. In addition, we discuss the role of Maxwell's demon in quantum thermodynamic cycles. We find that there is no violation of the second law, even in the existence of such a demon, when the demon is included correctly as part of the working substance of the heat engine.

International Nuclear Information System (INIS)

The properties of the ideal gas of classical (nonquantum) tachyons are considered. Starting from the definition of thermodynamic functions for this system, it may be found that tachyons and bradyons gases are similar. (AA).

Science.gov (United States)

The thermodynamic characteristics of adsorption of iodobenzene, 2-iodothiophene, and 1- and 2-iodoadamantanes on the surface of graphitized thermal carbon black were determined experimentally. The influence of the special features of the molecular structure of the adsorbates on the thermodynamic characteristics of adsorption was studied. The atom-atom approximation of the semiempirical molecular-statistical theory of adsorption was used to calculate the thermodynamic characteristics of adsorption of the adsorbates using the newly determined potential function parameters of pair intermolecular interaction (?( r)) of I with C atoms of the basal graphite face. For the example of isostructural monohalogenated benzenes, thiophenes, and adamantanes, a comparative analysis of the contributions of the F, Cl, Br, and I atoms to the thermodynamic characteristics of adsorption was performed for the nonspecific ...

Energy Technology Data Exchange (ETDEWEB)

Theoretical thermodynamical calculations for the ZrO/sub 2/- Al/sub 2/O/sub 3/-SiO/sub 2/ system are given to expose the regions of the most chemically stable products of crystallization. It is established that ceramics on the base of mullite with zircon addition and containing the minimum quantity of glass phase should be preferably used in chemical media containing HCl.

Science.gov (United States)

The primary of this thesis is the derivation of nonisothermal equations for isotropic viscoelastic materials with the help of the thermodynamics. Because the description of all phenomena would be too ambitious for one thesis, the area of investigation has...

Energy Technology Data Exchange (ETDEWEB)

The operating histories and performance of a large (180 MWsub(e)) central condensing plant and five small (5 MWsub(e)) wellhead backpressure power plants are presented. The thermodynamic performance of the central plant is compared with an estimated possible performance based upon the work of Michaelides. Both types of plant have been shown to be reliable despite some problems due to the contaminants which are associated with geothermal steam.

International Nuclear Information System (INIS)

Three new rare earth metal-rich compounds, Gd_6MTe_2 (M=Co, Ni) and Er_6RuTe_2, were synthesized in direct reactions between the R, R_3M, and R_2Te_3 (R=Gd, Er, M=Co, Ni, Ru). These materials all adopt the same Zr_6CoAl_2 structure type with space group P6-bar 2m (No. 189, Z=1). Single crystal structures of Gd_6CoTe_2 and Er_6RuTe_2 were determined and lattice parameters are a=b=8.3799(5), c=3.9801(4) A, and a=b=8.1473(5) A, c=3.9962(4) A, respectively. Gd_6NiTe_2 was characterized by X-ray powder diffraction; lattice parameters are a=b=8.412(2), c=3.9577(9) A. Metal-metal bonding correlations were analyzed using the empirical Pauling bond order concept.

International Nuclear Information System (INIS)

In this study, SnO2 thin films have been grown using spray pyrolysis technique on glass substrates under a substrate temperature (Ts = 440 oC). The precursors were methanol CH4O and anhydrous tin tetrachloride. XRD analyses yielded strong (1 1 0)-(1 0 1)-(2 0 0) X-ray diffraction peaks which are characteristics to tetragonal crystals. Atomic Force Microscopy (AFM) analyses showed the existence of clusters with particular pyramidal shapes. The main part of this study concerns the optical measurements of transmittance T(?) and reflectance R(?) spectra inside 250-1800 nm domain. Conjoint optical and thermal properties were deduced using the Amlouk-Boubaker Opto-Thermal Expansivity ?AB. The obtained value: ?AB ? 23.4 m3 s-1 helped situating the performance of the as-grown SnO2 compound among most known PV-T oxides like ZnO and TiO2.

British Library Electronic Table of Contents (United Kingdom)

Amyloid precursor protein (APP), a key protein in pathogenesis of Alzheimer's disease (AD), is a type I transmembrane protein which can be cleaved by b- and g-secretase to release the amyloidogenic b-amyloid peptides (Ab) and the APP intracellular domain (AICD). While Ab has been widely believed to initiate pathogenic cascades culminating AD, the physiological functions and regulations of AICD remain elusive. In present study, endogenous AICD was demonstrated to be increased by canonical Wnt signal. Instead of due to g-secretase activity, enhanced AICD expression was found due to the increased protein stability by Wnt/b-catenin. b-Catenin was demonstrated to be an associating partner of AICD, capable of promoting AICD mediated transcriptional activity. Investigation by AICD mutants proved ...

British Library Electronic Table of Contents (United Kingdom)

Alzheimer's disease (AD) is a neurodegenerative disorder for which the research of new treatments is highly challenging. Since the fibrillogenesis of amyloid-b peptide 1-42 (Ab1-42) peptide is considered as a major cause of neuronal degeneration, specific interest has been focused on aromatic molecules for targeting this peptide. In this paper, the synthesis of selegiline-functionalized and fluorescent poly(alkyl cyanoacrylate) nanoparticles (NPs) and their evaluation for the targeting of the Ab1-42 peptide are reported. The synthetic strategy relied on the design of amphiphilic copolymers by tandem Knoevenagel-Michael addition of cyanoacetate derivatives, followed by their self-assembly in aqueous solutions to give the corresponding NPs. Different cyanoacetates were used: (i) hexadecyl cy...

British Library Electronic Table of Contents (United Kingdom)

Using the peptide hormone glucagon and Ab(1-40) as model systems, we have sought to elucidate the mechanisms by which fibrils grow and multiply. We here present real-time observations of growing fibrils at a single-fibril level. Growing from preformed seeds, glucagon fibrils were able to generate new fibril ends by continuously branching into new fibrils. To our knowledge, this is the first time amyloid fibril branching has been observed in real-time. Glucagon fibrils formed by branching always grew in the forward direction of the parent fibril with a preferred angle of 35-40degree. Furthermore, branching never occurred at the tip of the parent fibril. In contrast, in a previous study by some of us, Ab(1-40) fibrils grew exclusively by elongation of preformed seeds. Fibrillation kinetics i...

CERN Document Server

The unavoidable irreversible losses of power in a heat engine are found to be of quantum origin. Following thermodynamic tradition a model quantum heat engine operating by the Otto cycle is analyzed. The working medium of the model is composed of an ensemble of harmonic oscillators. A link is established between the quantum observables and thermodynamical variables based on the concept of canonical invariance. These quantum variables are sufficient to determine the state of the system and with it all thermodynamical variables. Conditions for optimal work, power and entropy production show that maximum power is a compromise between the quasistatic limit of adiabatic following on the compression and expansion branches and a sudden limit of very short time allocation to these branches. At high temperatures and quasistatic operating conditions the efficiency at maximum power coincides with the endoreversible result. The optimal ...

British Library Electronic Table of Contents (United Kingdom)

The molten salt reactor (MSR), which is one of the generation IV reactors, can meet the demand of transmutation and breeding. The thermodynamic properties of the molten salt system like LiF-NaF-BeF2 influence the design and construction of the fuel salt and coolant in the MSR for the new generation. In this paper, the equation of state of the ternary system 15%LiF-58%NaF-27%BeF2, over the temperature range from 873.15 to 1 073.15 K at one atmosphere pressure, is described using a modified Peng-Robinson (PR) equation. The densities of the ternary system and its components are estimated by this equation directly, and compared with the experimental data. Based on the equation of state, the other thermodynamic properties such as the enthalpy, entropy and heat capacity at constant pressure are ...

UK PubMed Central (United Kingdom)

Uracil appears in DNA as a result of cytosine deamination and by incorporation from the dUTP pool. As potentially mutagenic and deleterious for cell regulation, uracil must be removed from DNA....Full Text Available

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Experimental results are presented for a new and unique heat transfer augmentation technique in tubes. The technique consists of inserting a porous mesh structure into the flow passage of the tube. Due to the increased degree of turbulence, both the singl...

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We present experimental evidence for self-organization of nickel microparticles in silicon under certain thermodynamic conditions of nickel diffusion doping. The concentration and distribution of the microparticles in silicon are very uniform. Additional anneals lead to self-ordering of the impurity microparticles.

UK PubMed Central (United Kingdom)

Numerous studies have noted that the evolution of new enzymatic specificities is accompanied by loss of the protein's thermodynamic stability (ΔΔG), thus suggesting...Full Text Available

Science.gov (United States)

Use of geothermal resources for generating electricity is briefly analyzed. Results obtained from optimization of the thermodynamic cycle implemented in the secondary coolant circuit of a binary geothermal power station and the parameters of its primary heat carrier circuit are presented.

UK PubMed Central (United Kingdom)

The functional and thermodynamic characteristics of the ubiquinolcytochrome (Cyt) c oxidoreductase in a Cyt b/c₁-enriched fraction (defined...Full Text Available

Science.gov (United States)

This project addresses the problem of flue gas desulfurization (FGD) sludge disposal to land. Specifically, the chemical species of FGD sludge constituents are thermodynamically modeled using the equilibrium constant approach, in an attempt to predict the constituent concentratio...

DEFF Research Database (Denmark)

The thermodynamic framework that was developed in a previous work [Vrachnos et al. Ind. Eng. Chem. Res. 2004, 43, 2798] for the description of chemical and vapor-liquid equilibria of carbon dioxide, hydrogen sulfide, and their mixtures in aqueous methyldiethanolamine (MDEA) solutions is revised and extended in this study to the absorption of carbon dioxide into aqueous monoethanolamine (MEA) solutions and aqueous MDEA-MEA blends. The results of the model are compared with experimental data taken from the literature. Very satisfactory predictions of acidic gas vapor-liquid equilibrium over MDEA, MEA, and their blends at various concentrations, acidic gas loadings, and temperatures are obtained.

Energy Technology Data Exchange (ETDEWEB)

The evaluation of radon concentration measurements in newly developing geothermal reservoirs with the objective of determining the ability of measured changes in noncondensible gas components, such as radon, to predict changes in the thermodynamic properties of the reservoir is described. This ability would be especially useful in liquid-dominated resources, where changes in steam fraction are sensitive to changes in reservoir temperature and fluid enthalpy. Radon measurements were made in samples separated by phase at the outlets of a prototype rotary separator turbine. The data were examined in relation to the thermodynamic properties of the geofluids supplied by the test well.

International Nuclear Information System (INIS)

A thermodynamic model was used to estimate enthalpy of solution of carbon dioxide (CO_2) in methyldiethanolamine (MDEA) aqueous solutions. The model was based on a set of equations for chemical equilibria, phase equilibria, charge, and mass balances. Non-ideality in the liquid phase was taken into account by interaction parameters fitted to (vapor + liquid) equilibrium data. The enthalpies of solution of CO_2 were derived from the model using classical thermodynamic relations and were compared to experimental values obtained in previous works.

Science.gov (United States)

The zinc-blende (ZB) and wurtzite (W) structures are the most common crystal forms of binary octet semiconductors. In this work we have developed a simple scaling that systematizes the {ital T}=0 energy difference {Delta}{ital E}{sub W{minus}ZB} between W and ZB for all simple binary semiconductors. We have first calculated the energy difference {Delta}{ital E}{sub W{minus}ZB}{sup LDF}({ital AB}) for AlN, GaN, InN, AlP, AlAs, GaP, GaAs, ZnS, ZnSe, ZnTe, CdS, C, and Si using a numerically precise implementation of the first-principles local-density formalism (LDF), including structural relaxations. We then find a {ital linear} scaling between {Delta}{ital E}{sub W{minus}ZB}{sup LDF}({ital AB}) and an atomistic orbital-radii coordinate {ital {tilde R}}({ital A},{ital B}) that depends only on the properties of the free atoms {ital A} and {ital B} making up the binary compound {ital AB}. Unlike classical structural coordinates ...

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The subject of this volume is remote sensing for environmental monitoring and resource management. This session is divided in eight parts. First part is on general topics, methodology and meteorology. Second part is on geology, environment and land cover. Third part is on disaster monitoring. Fourth part is on operational status of remote sensing. Fifth part is on coastal zones and inland waters. Sixth and seventh parts are on forestry and agriculture. Eighth part is on instrumentation and systems. (A.B.). refs., figs., tabs.

Energy Technology Data Exchange (ETDEWEB)

We show that the relation between D-branes and noncommutative tachyons leads very naturally to the relation between D-branes and K-theory. We also discuss some relations between D-branes and K-homology, provide a noncommutative generalization of the ABS construction, and give a simple physical interpretation of Bott periodicity. In addition, a framework for constructing Neveu--Schwarz fivebranes as noncommutative solitons is proposed.

International Nuclear Information System (INIS)

Papers presented at a meeting on indoor and outdoor climates on sites polluted with volatile organic chemicals. The papers deal with the subject of evaporation of organic chemicals on the polluted sites in relation to the influence on indoor and outdoor climates. Themes dealt with are diffusion through soils and transport of pollutants from the soil into buildings. (AB).

UK PubMed Central (United Kingdom)

In this study we show the effect of anti-sulfatide (RmAb) antibodies and inflammatory cytokines, TNF-α and IFN-γ in inducing myelin basic protein (MBP) degradation in myelin...Full Text Available

CERN Document Server

The disk around AB Aur was imaged and resolved at 24.6\\,$\\mu$m using the Cooled Mid-Infrared Camera and Spectrometer on the 8.2m Subaru Telescope. The gaussian full-width at half-maximum of the source size is estimated to be 90 $\\pm$ 6 AU, indicating that the disk extends further out at 24.6\\,$\\mu$m than at shorter wavelengths. In order to interpret the extended 24.6\\,$\\mu$m image, we consider a disk with a reduced surface density within a boundary radius $R_c$, which is motivated by radio observations that suggest a reduced inner region within about 100 AU from the star. Introducing the surface density reduction factor $f_c$ for the inner disk, we determine that the best match with the observed radial intensity profile at 24.6\\,$\\mu$m is achieved with $R_c$=88 AU and $f_c$=0.01. We suggest that the extended emission at 24.6\\,$\\mu$m is due to the enhanced emission from a wall-like structure at the boundary radius (the inner edge of the outer disk), which ...

CERN Document Server

Let A and B be two affinely generating sets of (Z_2)^n. As usual, we denote their Minkowski sum by A+B. How small can A+B be, given the cardinalities of A and B? We give a fairly tight answer to this question. Our bound is attained when both A and B are unions of cosets of a certain subgroup of (Z_2)^n. These cosets are arranged as Hamming balls, the smaller of which has radius 1. By similar methods, we reprove the Freiman-Ruzsa theorem in (Z_2)^n, with an optimal upper bound. Denote by F(K) the maximal spanning constant || / |A|, over all subsets A of (Z_2)^n with doubling constant |A+A| / |A| < K. We explicitly calculate F(K), and in particular show that 4^K / 4K < F(K) (1+o(1)) < 4^K / 2K. This improves the estimate F(K) = poly(K) 4^K, found recently by Green and Tao and by Konyagin.

British Library Electronic Table of Contents (United Kingdom)

Previous research utilizing the AcB/BcA recombinant congenic strains (RCS) of mice mapped provisional quantitative trait loci (QTLs) for the psychostimulant effects of nicotine to multiple regions on chromosomes 7, 11, 12, 14, 16, and 17. The current study was designed to confirm these QTLs in an A/J (A)??C57Bl/6J (B6) F2 cross and a panel of B6.A chromosome substitution strains (CSS). The panel of B6.A CSS consists of 21 strains, each carrying a different A/J chromosome on a B6 background. The A??B6 F2, CSS, A, and B6 mice were tested for sensitivity to the effects of nicotine on locomotor activity using a computerized open-field apparatus. In A??B6 F2 mice two QTLs were identified which confirm those previously observed in the AcB/BcA RCS. Significant differences in the expression of ...

Science.gov (United States)

Our research in the general area of acid catalysis involves the characterization of solid acidity and the corresponding assessment of catalytic performance of acidic materials. Acid characterization studies are required to provide essential information about the type of acid site (i.e., Lewis versus Bronsted), the strength of the sites, and the mobility of molecules adsorbed on the acid sites. An accurate measure of acid strength is given by the heat of adsorption of a basic probe molecule on the acid site. A thermodynamic representation of the mobility of adsorbed species on these sites is given by the entropy of adsorption. Important techniques used in these acid site characterization studies include microcalorimetry, thermogravimetric measurements, temperature programmed desorption, infrared spectroscopy and solid state nuclear magnetic resonance. The combination of these acid site characterization studies with reaction kinetics measurements of selected ...

Energy Technology Data Exchange (ETDEWEB)

Biosorption has been developed as an effective and economic method to treat wastewater containing low concentrations of metal pollutants. In this study, a bacterium, Citrobacter freudii, was used as a biosorbent to adsorb uranium ions. The thermodynamics and kinetics of this adsorption, as well as its mechanism, were investigated. The results indicated that the biosorption rate could be better described by a pseudo 2nd-order model than a pseudo 1st-order model. The adsorption of U (VI) proceeded very rapidly in the first 30 min and subsequently slowed down continuously for a long period. The biosorption isotherm of uranium by C. freudii could be described well by the Langmuir or Freundlich isotherm, and the latter was better. The thermodynamics parameters, {delta}H{sup o}, {delta}G{sup o}, and {delta}S{sup o} were calculated according to the results of the experiment, which showed this biosorption as being endothermic and spontaneous. The ...

International Nuclear Information System (INIS)

The static thermodynamic properties of the molten salt system like LiF-NaF-BeF_2 influence the design and construction of the fuel salt and coolant in the Molten Salt Reactor for the new generation. In this paper, the equation of state of the ternary system 15%LiF-58%NaF-27%BeF_2, over the temperature range of 873.15K to 1073.15K at one atmosphere pressure, is described using Peng-Robinson equation modified by us. And the density of the ternary system is evaluated by this equation directly, and compared with the experimental data. Base on the equation of state, the other static thermodynamic properties such as the enthalpy, entropy and heat capacity at constant pressure are estimated by the residual function method and the fugacity coefficient method respectively. The density calculated by Peng-Robinson equation is in highly agreement with the experimental data, and the enthalpy, entropy and heat capacity evaluated by such two different methods ...

Energy Technology Data Exchange (ETDEWEB)

The isotherms, kinetics and thermodynamics of Cd(II), Zn(II) and Pb(II) biosorption by Penicillium simplicissimum were investigated in a batch system. The effects of pH, initial metal ions concentration, biomass dose, contact time, temperature and co-ions on the biosorption were studied. Adsorption data were well described by both the Redlich-Peterson and Langmuir model. Chemical ion-exchange was found to be an important process based on free energy value from Dubini-Radushkevich isotherm for all metal ions. The results of the kinetic studies of all metal ions at different temperature showed that the rate of adsorption followed the pseudo second-order kinetics well. The thermodynamics constants {delta}G{sup o}, {delta}H{sup o} and {delta}S{sup o} of the adsorption process showed that biosorption of Cd(II), Zn(II) and Pb(II) ions on Penicillium simplicissimum were endothermic and spontaneous.

Energy Technology Data Exchange (ETDEWEB)

In the present dissertation, a hierarchical multiscale approach for modeling FePt nanoparticles by atomistic computer simulations is developed. By describing the interatomic interactions on different levels of sophistication, various time and length scales can be accessed. Methods range from static quantum-mechanic total-energy calculations of small periodic systems to simulations of whole particles over an extended time by using simple lattice Hamiltonians. By employing these methods, the energetic and thermodynamic stability of non-crystalline multiply twinned FePt nanoparticles is investigated. Subsequently, the thermodynamics of the order-disorder transition in FePt nanoparticles is analyzed, including the influence of particle size, composition and modified surface energies by different chemical surroundings. In order to identify processes that reduce or enhance the rate of transformation from the disordered to the ordered state, the ...

Science.gov (United States)

t5I gU9S y`xmRv A'b9 (RW$ F]>H ?ts6@ Snnl yHl$- #|t_C 6G8@ u,H8 3($ds #~^iy { aN2s VFR@1 zs|9n] %pyNv Z{+; !C 1cs= ||8_ 6r$0j n9X 8n`@ ,FH8S hg3` TBq*p UP09 ...

Energy Technology Data Exchange (ETDEWEB)

Partial oxidation of 2-propanol was carried out on AB{sub 1-x}B`{sub x}O{sub 3} (A=Ba, B=Pb, Ce, Ti; B`=Bi, Sb and Cu) type perovskite oxides. Acetone was the major product observed on all the catalysts. All the catalysts underwent partial reduction during the reaction depending on the composition of the reactant, nature of the B site cation and the extent of substitution at B site. The catalytic activity has been correlated with the reducibility of the perovskite oxides determined from Temperature Programmed Reduction (TPR) studies. (orig.)

CERN Document Server

We review an analysis of a consistent renormalization of the top and bottom quark/squark sector of the MSSM with complex parameters (cMSSM). Various renormalization schemes are defined, analyzed analytically and tested numerically in the decays Stop_2 -> Sbottom_i H^+/W^+ (i = 1,2). No scheme is found that produces numerically acceptable results over all the cMSSM parameter space, where problems occur mostly already for real parameters. Some numerical examples for Gamma(Stop_2 -> Sbottom_1 H^+) in our preferred scheme, "m_b, A_b DRbar" are shown.

International Nuclear Information System (INIS)

Tumor-targeted monoclonal antibodies (mAb) might be useful as diagnostic or therapeutic agents when linked to cytotoxic or imaging reagents. Our group is working to test this hypothesis by linking cytocidal and image-producing isotopes to mAb and testing the utility of the radioimmunoconjugates formed in animal model systems. Radioiodines were first employed for these purposes,but unfavorable nuclear properties (half-lives, #gamma#-ray and #beta#-particle energies) and chemical reactivity (deiodination in vivo) limit their utility. Labeling immunoproteins with metallic radionuclides offers more versatility in that the selection of potentially useful radiometals spans the periodic table.Of the metallic radionuclides with physical properties most suited for use with mAb in nuclear medicine, few are more available or desirable than those of bismuth ("2"1"2Bi) and lead ("2"0"3Pb, "2"1"2Pb), as listed in Table 1. "2"1"2Bi or ...

British Library Electronic Table of Contents (United Kingdom)

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-pro...

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This renewal request for DOE grant DE-FG02-86ER45238, is dedicated to providing a complete thermodynamic profile of solids fluids, and fluid mixtures, over a wide range of temperatures and pressures. We are partially motivated by technological interest in detonation, combustion, superhard high pressure materials, and high temperature superconductors, which are important components of interest of various DOE laboratories. Our work on fluids and solids, composed of simple molecules, involves the determination of structures, phase transitions, pressure-volume relations, phonon, vibron, and libron modes of excitation, sound velocities, specific heats, thermal expansion, virial coefficients, sublimation energies, and orientational translational, and magnetic correlations. We hope that the study of these systems under extreme thermodynamic conditions will lead to exotic new materials of value, as well as enhanced fundamental understanding.

British Library Electronic Table of Contents (United Kingdom)

The thermodynamic characteristics of adsorption (TCA) on the basal face of graphite have been calculated in terms of the semiempirical molecular statistical theory of adsorption for molecules of O-, S-, and Se-containing heteroadamantanes of different structure and isostructural cyclohexane derivatives. The influence of the nature, number, and position of heteroatoms in the adamantane framework on the TCA values was studied in detail, which made it possible to predict the retention of the compounds considered on the surface of graphitized thermal carbon black under the conditions of equilibrium gas adsorption chromatography. The introduction of each subsequent heteroatom into a polyheteroadamantane molecule makes a non-additive contribution to the TCA values. The contributions of various f...

British Library Electronic Table of Contents (United Kingdom)

In this article, the thermodynamic analysis of the existing diesel engine cogeneration system is performed. All necessary data are obtained from the actual diesel engine cogeneration plant located at Gaziantep, Turkey. The exergy analysis is aimed to evaluate the exergy destruction in each component as well as the exergetic efficiencies. The thermodynamic performance of a 25.32MW electricity and 8.1tons/h steam capacity diesel engine cogeneration system at full load conditions is analyzed. The thermal efficiency of the overall plant is found to be 44.2% and the exergetic efficiency is 40.7%. The exergy balance equations developed in this paper may also be utilized in the exergoeconomic analysis to estimate the production costs depending on various input costs in a diesel cogeneration syste...

Energy Technology Data Exchange (ETDEWEB)

It is the intention of this paper to point to some of the problems due to molecular motion and to suggest a few solutions to those problems. A few examples will be presented of model systems which demonstrate the effects of motion on the NMR spectroscopy and a very qualitative example of severe spectral distortion in fulvic acids will be shown. In the following discussions we will use concepts derived from the oft repeated thermodynamic picture shown in figure 1. When dealing with a homogeneous, pure compound this picture is sufficient but in a heterogeneous mixture, it is likely that there will be different compounds and different domains all with slightly different versions of figure 1 with poor thermodynamic contact between them. Thus optimal conditions for cross polarization in one domain may be totally inappropriate for another. 59 refs., 10 figs.

Energy Technology Data Exchange (ETDEWEB)

A whole sequence of the parameters of the combined heat and power system (KWK) is described which enables a comparison between the electricity and heat demand of a consumer and the energy availability through a combined heat and power system. Proceeding from this, a thermodynamic model of a steam and gas process with combined heat and power is introduced which is based on an exergetic balancing of the subsystems of the process. In this way, the varying thermodynamic quality of the energy flows occuring in the process will be taken into consideration so that the results of the model correspond in any case with the second law of thermodynamics. (orig.) [Deutsch] Es wird ein vollstaendiger Satz von Kenngroessen der Kraft-Waerme-Kopplung (KWK) beschrieben, mit dessen Hilfe der Strom- und Waermebedarf eines Verbrauchers mit der Energiebereitstellung durch eine KWK-Anlage verglichen werden kann. Darauf aufbauend wird ein ...

Energy Technology Data Exchange (ETDEWEB)

Equations are derived to calculate the work required for the isentropic compression of a 2-phase fuel-air mixture. Methanol evaporation during compression substantially reduces compression work and improves cycle efficiency and maximum power. Effects of evaporative cooling in the intake manifold are calculated. Energy d. of methanol and gasoline fuel-air charges are compared. The phase equilibrium and evaporation rate are causes of the poor cold-starting performance of methanol.

Energy Technology Data Exchange (ETDEWEB)

The paper is Part 2 of the study on the thermodynamic and thermoeconomic analyses of trigeneration system with a gas-diesel engine. In Part 1, thermodynamic and thermoeconomic methodologies for such a comprehensive analysis were provided, while this paper applies the developed methodology to an actual TRIGEN system with a rated output of 6.5 MW gas-diesel engine installed in the Eskisehir Industry Estate Zone, Turkey. Energy and exergy efficiencies, equivalent electrical efficiency, the Public Utility Regulatory Policies Act (PURPA) efficiency, fuel energy saving ratio, fuel exergy saving ratio and other thermodynamic performance parameters are determined for the TRIGEN system. The efficiencies of energy, exergy, PURPA and equivalent electrical efficiency of the entire system are found to be 58.97%, 36.13%, 45.7% and 48.53%, respectively. For the whole system and its components, exergetic cost allocations and various ...

International Nuclear Information System (INIS)

To further optimize thermo-hydraulic capability of HCSB-TBM, two different thermo-hydraulic schemes would be proposed and investigated by relevant calculating and simulating of thermo-dynamics in normal and peak heat flux condition. With computational fluid dynamics (CFD) code FLUENT, the actual temperature distribution of key components of HCSB-TBM is simulated. (authors)

Science.gov (United States)

The thermodynamic characteristics of adsorption on the surface of graphitized thermal carbon black at 300 K were determined by the molecular statistical method for three phenylalklylamines. The influence of the intramolecular H-bond on the conformation of the molecules compared with structurally related n-alkyl-benzenes was considered. It was shown that the conformations of the molecules could influence chromatographic retention. Conformational isomers stabilized by intramolecular H-bonds were found to retain their structure in adsorption on graphitized thermal carbon black.

Science.gov (United States)

The thermodynamic characteristics of adsorption of sulfur-containing amino acids and their derivatives on the surface of graphitized thermal carbon black were calculated by the molecular statistical method. The parameters of the atom-atom potential function of intermolecular interaction between the S atom in amino acids and the graphite C atom were determined. It was shown that an intramolecular H-bond influenced the adsorption of amino acids on the surface of graphitized thermal carbon black.

Energy Technology Data Exchange (ETDEWEB)

Using the PMR method the interaction of zirconium and hafnium tetrachlorides with tri.tet.butylphenyl ester of 1,2- naphthoquinonediazide (2)-5-sulfonic acid is studied. The formation of MCl/sub 4/xNQD complexes is established, the equilibrium constants and thermodynamic parameters of complexing reaction are determined. The presence of rapid ligand exchange, proceeding according to associative mechanism, is detected. The rate constants and activation energies of the exchange reaction are calculated.

International Nuclear Information System (INIS)

Momentum- and speed-dependent Maxwell-Boltzmann equilibrium distributions have been derived for tachyons and compared with the corresponding relativistic distributions. This is followed by a calculation of the mean, most probable and r.m.s. speeds for both the relativistic and tachyonic distributions. The ideal gas of tachyons is discussed, including calculations of the internal energy and entropy. In each case a comparison is made with the corresponding bradyonic results. It is found that tachyons behave just like bradyons in the high-temperature limit, but have markedly different behaviour at low temperatures.

CERN Document Server

By using a laser and maser in tandem, it is possible to obtain laser action in the hot exhaust gases involved in heat engine operation. Such a "quantum afterburner" involves the internal quantum states of working gas atoms or molecules as well as the techniques of cavity quantum electrodynamics and is therefore in the domain of quantum thermodynamics. As an example, it is shown that Otto cycle engine performance can be improved beyond that of the "ideal" Otto heat engine.

British Library Electronic Table of Contents (United Kingdom)

The thermodynamic characteristics of adsorption of proline and its hydroxy derivatives on the surface of graphitized thermal carbon black (GTCB) were calculated. The arrangement of hydroxyl groups in the amino acid molecule was shown to influence their adsorption on GTCB. The influence of internal rotation angles in proline and its hydroxy derivative molecules on their adsorption on GTCB was studied.

International Nuclear Information System (INIS)

The complexing of paramagnetic salts of molybdenum and tungsten with tri-tert-butylphenyl ester of 1,2-naphthoquinone-diazide-(2)-5-sulfochloride is studied by PMR and EPR methods. From the changes of half-widths of lines in PMR spectra and analysis of g-factor in EPR spectra, the kinetic and thermodynamic parameters of the complexing are determined, and the composition of the complexes formed is established, and the schemes of their formation are suggested.

Energy Technology Data Exchange (ETDEWEB)

X-ray results on the lattice parameters, molar volume and thermal expansion coefficients of solid ortho-deuterium for the region from 2 K to the melting point are reported. It is found that the thermal expansion of ortho-deuterium crystals, similarly to parahydrogen is essentially anisotropic near the melting temperature. The vacancy density at the triple point is estimated. Some thermodynamic characteristics of ortho-deuterium are calculated and temperature dependences of heat capacity at constant volume, isothermal compressibility and Gruneisen constant are analyzed.

Energy Technology Data Exchange (ETDEWEB)

Thermodynamic analysis of dissolution processes of tungsten minerals in citric acid solutions in the absence and in the presence of hydrochloric acid has been carried out by means of calculation of Gibbs energy of the chemical reactions. Kinetic characteristics, such as specific dissolution rates and activation energies, are determined. It is established that the dissolution reactions studied take place in kinetic region. A possibility of scheelite selective dissolution in the presence of other tungsten minerals is shown.

International Nuclear Information System (INIS)

Results are presented of an empirical analysis of the global thermodynamical requirements of the winds in the outer atmospheres of a representative sample of red giant stars of low- and intermediate-mass range. Results indicate that the mass-loss rates in these stars are not strongly dependent on the actual physical processes driving the winds. It is suggested that nonlinear processes act to regulate wind energy fluxes. Possible mechanisms responsible for the chromospheric heating and the mass loss in the low- and intermediate-mass giant stars are discussed. 151 refs.

International Nuclear Information System (INIS)

The first-principles energetics of the constituent elements Ca and Mg and the Mg_2Ca C14 laves phase (C14) in the Ca-Mg binary system were used in the computational thermodynamic modeling, with models for the Gibbs energy of individual phases. C14 was modeled as (Ca,Mg)_2(Ca,Mg)_1 with four end-members. The first-principles calculations were performed using two computer codes: (i) WIEN2K based on the full-potential linearized augmented plane-wave (FLAPW) method and (ii) VASP based on the pseudo-potentials and a plane wave basis set. The total energies of the pure Ca and Mg in the fcc, bcc, and hcp structures, three laves phase structures of Mg_2Ca, and the four end-members of C14 were calculated at 0 K. The enthalpies of formation of the four end-members were obtained accordingly and used as input data in evaluating the Gibbs energy functions of C14. The entropy contribution in the Gibbs energy function for C14 was obtained through its liquidus data. Special ...

UK PubMed Central (United Kingdom)

The values of the second dissociation constant pK₂ and related thermodynamic quantities of the ampholyte 3-(N-morpholino)-2-hydroxypropanesulfonic acid (MOPSO) have...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

This bibliography contains citations concerning theoretical aspects and industrial applications of activated charcoal. Topics include absorption capacity and mechanism studies, kinetic and thermodynamic aspects, and properties descriptions and evaluations. Applications include utilzation in water analyses and waste treatment, air pollution control and measurement, and in nuclear facilities. (This updated bibliography contains 160 citations, 14 of which are new entries to the previous edition.)

Science.gov (United States)

We describe the Hubble Space Telescope (HST) Wide Field Camera 3 (WFC3) Early Release Science (ERS) observations in the GOODS-South field. The new WFC3 ERS data provide calibrated, drizzled mosaics with FHWM=0.07--0.15" in the near-UV (filters F225W, F275W, and F336W) and near-IR (F098W, F125W, and F160W) in typically 2 orbits per filter. Together with the existing HST/ACS GOODS-S mosaics in the BVi'z' filters, the 10-band ERS data cover 40-50 sq. arcmin to AB=26-27.0 mag (10-sigma for point sources). In this poster, we describe the: (1) scientific rationale, data taking and reduction procedures of the WFC3 ERS mosaics; (2) object cataloging and star-galaxy separation techniques used in these 10 different filters; (3) reliability and completeness of the 10-band object catalogs from the ERS mosaics; (4) object counts in 10 different filters from 0.2-1.7 microns to AB=26.0-27.0 mag; and (5) the full-color 10-band ERS images. We discuss the ...

British Library Electronic Table of Contents (United Kingdom)

Tungsten, in the form of tungstate, polymerizes with phosphate, and as extensive polymerization occurs, cellular phosphorylation and dephosphorylation reactions may be disrupted, resulting in negative effects on cellular functions. A series of studies were conducted to evaluate the effect of tungsten on several phosphate-dependent intracellular functions, including energy cycling (ATP), regulation of enzyme activity (cytosolic protein tyrosine kinase [cytPTK] and tyrosine phosphatase), and intracellular secondary messengers (cyclic adenosine monophosphate [cAMP]). Rat noncancerous hepatocyte (Clone-9), rat cancerous hepatocyte (H4IIE), and human cancerous hepatocyte (HepG2) cells were exposed to 1-1000 mg/l tungsten (in the form of sodium tungstate) for 24 h, lysed, and analyzed for the ab...

Energy Technology Data Exchange (ETDEWEB)

The human articular cartilagineous proteoglycans (PG) R.I.A. is highly specific. The PG used as the standard and the /sup 125/I labelled molecule appear to be pure. Under these conditions, all the potential interfering substances which have been tested show no cross reaction. For instance, the Ag-Ab equilibrium is not affected by adding human IgG, human albumin, hyaluronic acid, chondroitin sulfate, rat type II collagen or total human serum proteins. This R.I.A. also exhibits a species spcificity since there is no cross reaction with rat PG and negligible cross section with dog PG. The results obtained after addition of enzymes to the antigen demonstrate that the antigenic sites are localized on the protein region and not on the glycosaminoglycan region of the molecule.

Energy Technology Data Exchange (ETDEWEB)

A survey was undertaken of literature on the conversion of coke-fired cupola furnaces so that they can be fuelled, either wholly or partially, with natural gas. The aim was to determine the most suitable method for a specific furnace. Substitution with natural gas can result in speedier adjustment and control of the smelting process and in addition operational costs are reduced as natural gas is a cheaper fuel. The payback period would be one year. Pollutive emissions would be reduced. It was concluded that the most satisfactory solution would be that 3-4 gas burners should be placed immediately above the smelting zone in the furnace. Each burner should be placed in a separate combustion box in which the complete combustion process could take place. The burners should be placed symmetrically about the furnace, pointing at a small degree downwards. In this way the combustion chamber will not be filled with materials from the furnace and the burners will not be damaged. ...

British Library Electronic Table of Contents (United Kingdom)

A new chemical reactor, the Open Plate Reactor, is being developed by Alfa Laval AB. It combines good mixing with high heat transfer capacity into one operation. With the new concept, highly exothermic reactions can be produced using more concentrated reactants. A nonlinear model of the reactor is derived and a control system is developed. For temperature control a cooling system is designed and experimentally verified, which uses a mid-ranging control structure to increase the operating range of the hydraulic equipment. A Model Predictive Controller is proposed to maximize the conversion under hard input and state constraints. An extended Kalman filter is designed to estimate unmeasured concentrations and parameters. Simulations show that the designed control system gives high conversion ...

Energy Technology Data Exchange (ETDEWEB)

ABB High Voltage Cables AB started the MPS (More Power Submarine cables) project in 1993 with a view to exploring new technology opportunities. The goal is to design and type test a submarine HVDC cable for a capacity of 1200 MW at 600 kV. On the day before ABB announced its success in winning the contract for the world`s largest ever submarine HVDC link project for the gigantic Bakun project in Malaysia, ABB Power Systems described progress to date at a symposium in Karlskrona. The proceedings included a test demonstration on an extruded cable which eventually broke down at a stress of over 935 kV -not in the insulation itself but in the end terminations. The electric field was in excess of 200 kV/mm which is higher than ever before reported. (UK)

British Library Electronic Table of Contents (United Kingdom)

2-methylpropan-1-ol (isobutanol) is a leading candidate biofuel for the replacement or supplementation of current fossil fuels. Recent work has demonstrated glucose to isobutanol conversion through a modified amino acid pathway in a recombinant organism. Although anaerobic conditions are required for an economically competitive process, only aerobic isobutanol production has been feasible due to an imbalance in cofactor utilization. Two of the pathway enzymes, ketol-acid reductoisomerase and alcohol dehydrogenase, require nicotinamide dinucleotide phosphate (NADPH); glycolysis, however, produces only nicotinamide dinucleotide (NADH). Here, we compare two solutions to this imbalance problem: (1) over-expression of pyridine nucleotide transhydrogenase PntAB and (2) construction of an NADH-de...

Energy Technology Data Exchange (ETDEWEB)

The overall aim is to develope programme modules for a Danish integrated computer system for projecting buildings and to ensure that Danish programmes are compatible with international systems. The programmes to be integrated here were AutoCAD and SCRIBE-Models and the simulation programme tsbi3 for the calculation of indoor climate conditions, power demand and energy consumption in buildings. For the calculation of humidity and temperature conditions in constructions a certain amount of integration is carried out with the MATCH programme (Moisture And Temperature calculations for Constructions of Hygroscopic materials). The activities embodied in the pilot projects are described in this working report in addition to individual computer programmes and prototypes, and examples and diagrams are presented. The programmes described deal with handling design elements in relation to AutoCAD designs, and the formatting of a building`s data from AutoCAD to tsbi3 format. ...

International Nuclear Information System (INIS)

A thermodynamic model for predicting the distribution coefficients has been developed by taking into account the extraction mechanism and the chloride complexation when Sm, Eu, Gd, Tb, Dy and Ho for single component systems are extracted from acidic chloride solutions by di-2-ethylhexyl ester in kerosene, respectively. The model equation includes two constants, of which one corresponds to the apparent extraction equilibrium constant and the other is due to the variation of the activity coefficients of organic species. These values are determined from a few experimental data by the curve fitting method. Then, the distribution coefficients under untried calculations, Bromley's formulation is used to estimate the activity coefficients of aqueous species and the interaction parameters for some rare earth chlorides are reported in terms of morality and molarity using data from Spedding et al. According to the authors the validity of this method has been confirmed by ...

International Nuclear Information System (INIS)

When liquids are confined in nano-scopic dimensions, their properties differ from the corresponding bulk liquid, due to their reduced dimensionality and surface effects. Phase transition temperatures and pressures are often shifted from the bulk values and new phases can appear due to the strong interactions of the molecules with the confining walls. We have studied the structural and dynamical properties of aromatic liquids such as benzene, toluene, and ortho-terphenyl confined in nano-porous materials, MCM-41 and SBA-15, synthesized and characterized in our laboratory. A non-trivial dependence of the glass transition temperature, Tg, on the pore size and surface treatment of nano-porous materials is confirmed and interpreted as resulting from a competition between the fluid-wall and fluid-fluid intermolecular interactions. An increase of Tg is observed for small pore sizes and attractive surface while Tg decreases for non attractive surface, whatever the pore size. For a pore size of ...

British Library Electronic Table of Contents (United Kingdom)

Solar syngas production from CO"2 and H"2O is considered in a two-step thermochemical cycle via Zn/ZnO redox reactions, encompassing: 1) the ZnO thermolysis to Zn and O"2 using concentrated solar radiation as the source of process heat, and 2) Zn reacting with mixtures of H"2O and CO"2 yielding high-quality syngas (mainly H"2 and CO) and ZnO; the ZnO is recycled to the first, solar step, resulting in net reaction @bCO"2 + (1 - @b)H"2O -> @bCO + (1 - @b)H"2. Syngas is further processed to liquid hydrocarbon fuels via Fischer-Tropsch or other catalytic processes. Second-law thermodynamic analysis is applied to determine the cycle efficiencies attainable with and without heat recuperation for varying molar fractions of CO"2:H"2O and solar reactor temperatures in the range 1900-2300 K. Conside...

Energy Technology Data Exchange (ETDEWEB)

Properly quantified performance of a solar-thermal cavity receiver must not only account for the energy gains and losses as dictated by the First Law of thermodynamics, but it must also account for the quality of that energy. However, energy quality can only be determined from the Second Law. In this paper an equation for the Second-Law efficiency of a cavity receiver is derived from the definition of available energy or availability (occassionally called exergy), which is a thermodynamic property that measures the maximum amount of work obtainable when a system is allowed to come into unrestrained equilibrium with the surrounding environment. The fundamental concepts of the entropy and availability of radiation are explored from which a convenient relationship among the reflected cone half angle, the insolation, and the concentrator geometric characteristics is developed as part of the derivation of the Second-Law efficiency. A comparison is ...

Energy Technology Data Exchange (ETDEWEB)

Our goal was a process to convert methane to higher hydrocarbons oxidatively, since this circumvents thermodynamic yield limits of a strictly degydrogenative process. Keller and Bhasin converted thermodynamic yield limits of a strictly dehydrogenative process. Keller and Bhasin converted methane to higher hydrocarbons by using metal oxides as oxidants, without co-fed oxygen. They stated that selectivity is necessarily poor if gaseous oxygen is present. Jones and Sofranko have also used reducible metal oxides as oxidants in a group of their parents, but later used some of those materials with continuous O{sub 2} feed without much loss of selectivity. Baerns, Lunsford and Otsuka have shown that high selectivity could be possible with co-fed O{sub 2} at least for low O{sub 2} partial pressures, over PbO-A1{sub 2}O{sub 3}, Li-MgO and rare earths. The performance of a group of multicomponent oxide catalysts, containing lead and magnesium oxides, for ...

Energy Technology Data Exchange (ETDEWEB)

The biosorption of lead (II) and copper (II) ions, single component and binary systems, by dried P. putida was investigated in a batch system. The effects of initial pH, temperature, initial single and binary mixture concentrations on the biosorption kinetics and equilibrium uptake of each component, both single and binary mixtures were investigated. The bacterial biomass exhibited the highest single and binary lead (II) and copper (II) ions uptake capacity at 25 and 30 deg. C, respectively, the initial pH value of 5.5 and at the initial metal ions concentration of 100 mg dm{sup -3}. The Freundlich and Langmuir adsorption models were used for the mathematical description of the biosorption equilibrium and isotherm constants were evaluated at different temperatures. Adsorption data were well described by the Langmuir model, although they could be modeled by the Freundlich equation. The thermodynamics constants of the adsorption process: {delta}H{sup o}, {delta}S{sup ...

Energy Technology Data Exchange (ETDEWEB)

Theoretical work supported by this grant has lead to the concept of the specific pinning force Q and the development of new methods to sum elementary interaction forces to find Q. Pinning due to changes in transition temperature or thermodynamic critical field in thin layers (e.g., a grain boundary), is greatly reduced due to the proximity effect and the stress field interaction due to the dislocations in the grain boundary has been shown to be negligible. The crystalline anisotropy (CA) and electron scattering (ES) interactions have been computed for the first time for an arbitrary boundary. Experiments on niobium bicrystals, polycrystalline niobium thin foils doped with oxygen, lead-bismuth alloy thin films and lead-bismuth alloy films in which either lead or thallium has been allowed to diffuse down the grain boundaries and out into the grains provide evidence that confirms the predictions of the theory. These results suggest that further improvements in grain ...

Energy Technology Data Exchange (ETDEWEB)

This study focused on the biosorption of total chromium onto red algae (Ceramium virgatum) biomass from aqueous solution. Experimental parameters affecting biosorption process such as pH, contact time, biomass dosage and temperature were studied. Langmuir, Freundlich and Dubinin-Radushkevich (D-R) models were applied to describe the biosorption isotherms. Langmuir model fitted the equilibrium data better than the Freundlich isotherm. The biosorption capacity of C. virgatum biomass for total chromium was found to be 26.5 mg/g at pH 1.5 and 10 g/L biomass dosage, 90 min equilibrium time and 20 deg. C. From the D-R isotherm model, the mean free energy was calculated as 9.7 kJ/mol, indicating that the biosorption of total chromium was taken place by chemisorption. The calculated thermodynamic parameters ({delta}G{sup o}, {delta}H{sup o}and {delta}S{sup o}) showed that the biosorption of total chromium onto C. virgatum biomass was feasible, spontaneous and exothermic at ...

International Nuclear Information System (INIS)

Thermodynamic data has been selected for solids and aqueous species of technetium. Equilibrium constants have been calculated in the temperature range 0 to 300 deg C at a pressure of 1 bar for T<100 deg C and at the steam saturated pressure at higher temperatures. For aqueous species, the revised Helgeson-Kirkham-Flowers model is used for temperature extrapolations. The data base contains a large amount of estimated data, and the methods used for these estimations are described in detail. A new equation is presented that allows the estimation of #DELTA#_rCdeg_p_m values for mononuclear hydrolysis reactions. The formation constants for chloro complexes of Tc(V) and Tc(IV), whose existence is well established, have been estimated. The majority of entropy and heat capacity values in the data base have also been estimated, and therefore temperature extrapolations are largely based on estimations. The uncertainties derived from these calculations are described. Using ...

DEFF Research Database (Denmark)

In fluid bed processing in the chemical, food or pharmaceutical industries, pneumatic nozzles are typically used to convert binder or coating liquids into droplets. Producing fine droplets from liquids in a gas phase is termed atomisation, and it involves complex phenomena which are not yet fully understood. This paper provides a systematic and up-to-date review of two-fluid nozzle designs and principles together with a presentation of nozzle fundamentals introducing basic nozzle theory and thermodynamics. Correlations for the prediction of mean droplet diameters are reviewed, compared and accompanied by a discussion of their use.

International Nuclear Information System (INIS)

Based on the generalized gradient approximation (GGA) of density functional theory (DFT) and the full-potential linearized augmented plane wave (FLAPW) at the level including all electrons, the lattice parameters of graphite are calculated and optimized. Some elastic wave velocities transmitted in graphite are deduced. Using the methods of elastic wave velocity method and the atomic displacement method, the Debye frequency of graphite is obtained. The standard heat capacity, entropy, sublimation enthalpy of graphite is deduced at 289.5 k and 1 atm. The calculated results are discussed and compared with experimental data. (authors)

International Nuclear Information System (INIS)

The formalism of statistical mechanics of particles slower than light has been considered from the point of view of the application of this formalism for the description of tachyons. Properties of ideal gases of tachyons have been discussed in detail. After finding general formulae for quantum, Bose and Fermi gases the classical limit has been considered. It has been shown that Bose-Einstein condensation occurs. The tachyon gas of bosons violates the third principle of thermodynamics. Degenerated Fermi gas has been considered and in this case the entropy vanishes at zero temperature. Difficulties of formulating covariant statistical mechanics have been discussed.

Energy Technology Data Exchange (ETDEWEB)

This book is not a traditional handbook. Engineers in industry need up-to-date, accessible information on the applications of heat and mass transfer. This book is the answer. Contents include: (1) emphasis on applications in thermal design and computer solutions of thermal engineering problems; (2) an introduction to the use of the Second Law of Thermodynamics in analysis, optimization, and economics; (3) information on topics of current interest--in a form convenient and accessible to the average engineer; (4) three chapters of background material--enough to review the basic principles needed to understand specific thermal applications; and (5) extensive treatment of computational tools and numerical analysis.

Energy Technology Data Exchange (ETDEWEB)

Due to the general market conditions, the construction of steam turbines was greatly reduced in 1987. As in 1986, it came to a downward movement. This situation will heighten in the coming years. The exploitation of devices, which are available by way of the development of EDP in computation, construction, production and operation, leads to considerable improvements. These improvements can only be employed gradually, due to the reduction in production. However, technological progress can be used economically in part in the restoration of old installations. Here turbine construction, the thermodynamical interpretation of gas and steam turbines, developments in the field of conduction technology, piping and materials are described. Also improvements in operation security and operation supervision of the installations is treated, as well as service and maintenance of the plants. (BR) With 131 refs.

International Nuclear Information System (INIS)

The heat transfer characteristics of a newly developed transport and storage cask for vitrified heat-producing radioactive waste from reprocessing are described. The theoretical layout of the cask was tested by measurements on a prototype cask of the scale 1:1. These measurements confirmed the theoretical thermodynamic layout data. They can be described by the function Nu=CxRa"m, with the constant C, but not the constant m, differing for a vertical and a horizontal position of the cask. The measured velocity and temperature profiles of the cask were verified with an existing code for the calculation of heat transfer from finned horizontal cylinders by natural convection. (orig.).

Science.gov (United States)

The authors suggest a method of calculation of the isotherms of the spinodal and the heterogeneous equilibria in four-component systems in the framework of a unified thermodynamic model of the solution. The results of their calculations predict the existence of extended regions of immiscibility in the solid phase in the interval of temperatures usually used to obtain epitaxial layers of InAs/sub x/P/sub y/Sb/sub 1-x-y/ and AlAs/sub x/P/sub y/Sb/sub 1-x-y/.

Energy Technology Data Exchange (ETDEWEB)

Knock limitations are investigated using natural gas, with diesel pilot ignition, as a fuel for the 3406 DI-TA Caterpillar diesel engine. Thermodynamic properties at TDC are generated by computer and compared with experimental results. Exhaust emissions are analyzed. A comparison is made of dual-fuel operation relative to diesel. Observations are made to determine the onset of knock. The onset of knock is characterized as a function of engine speed, load, inlet manifold temperature, and air-fuel ratio (A/F). The conditions at the inset of knock are determined using cylinder pressure data. The most efficient operating range is determined with knock avoidance as a prime parameter.

CERN Document Server

By employing the higher dimensional version of the Wu-Yang Ansatz we obtain magnetically charged new black hole solutions in the Einstein-Yang-Mills-Lovelock (EYML) theory with second ($\\alpha2$) and third ($\\alpha3$)order parameters. These parameters, where $\\alpha2$ is also known as the Gauss-Bonnet parameter, modify the horizons (and the resulting thermodynamical properties) of the black holes. It is shown also that asymptotically, these parameters contribute to an effective cosmological constant -without cosmological constant- so that the solution behaves de-Sitter (Anti de-Sitter) like.

International Nuclear Information System (INIS)

With the help of heat balance equation and high temperature thermodynamic function, the calibration relation of jet temperature with discharge power, gas flow rate was obtained for nitrogen thermal plasma. It was shown that the results were agreed with the principle of similarity. The jet temperature was a function of Peff/f, instead of a general two variables function of Peff and f, which were effective discharge power and working gas flow rate, respectively. A related discussion has been given; it will be referable to thermal plasma applications. (authors)

British Library Electronic Table of Contents (United Kingdom)

We discuss the feasibility of a hierarchical protocol whereby the description and prediction of adsorbed fluids in confined systems at the mesoscopic scale is achieved by use of interface potentials that are obtained from raw molecular simulation data. Starting from a microscopic description of a fluid?s interface on a flat substrate, we attempt to extract the minimum information that is required in order to predict the behavior of that fluid at larger length scales from coarse grained surface Hamiltonians. A critical assessment of this procedure hinges on controversial aspects of wetting behavior and more generally on the meaning of metastability and instability of thermodynamic systems.

Energy Technology Data Exchange (ETDEWEB)

The objective of this work is to improve the process for CO{sub 2} capture by alkanolamine absorption/stripping by developing an alternative solvent, aqueous K{sub 2}CO{sub 3} promoted by piperazine. Progress has been made in this reporting period on three subtasks. A simple thermodynamic model has been developed to represent the CO{sub 2} vapor pressure and speciation of the new solvent. A rate model has been formulated to predict the CO{sub 2} flux with these solutions under absorber conditions. A process and instrumentation diagram and process flow diagram have been prepared for modifications of the existing pilot plant system.

Science.gov (United States)

The adsorption properties of four samples of ..cap alpha..-BN were studied by means of gas chromatography. The particles of ..cap alpha..-BN particles, according to data obtained by electron microscopy, have the shape of thin platelets. A sample of ..cap alpha..-BN prepared from magnesium polyboride was found to be the most nearly homogeneous adsorbent. For a number of n-alkanes, benzene, and alkylbenzenes, data have been obtained on the retention volumes (Henry constants) and the differential heats of adsorption for surface coverages approaching zero. These thermodynamic data on the adsorption showed that ..cap alpha..-BN, like graphitized thermal carbon black, is a nonspecific adsorbent.

British Library Electronic Table of Contents (United Kingdom)

The adsorption of benzyl alcohol and 1-phenylethanol on graphitized thermal carbon black at 300 K is investigated. Thermodynamic characteristics of the adsorption of conformers stable in the gas phase and in the adsorbed state are determined by a molecular statistics method. The geometry of the molecules is optimized using the MP2 and B3LYP methods with a 6-311++G(d,p) basis set. Using the PBE0/6-31G(d) method, it is established that, in the adsorption of benzyl alcohol, two types of interactions, CH?O and OH??GTCB, occur. It is shown that, in 1-phenylethanol, intramolecular interactions are maintained.

International Nuclear Information System (INIS)

The new nonlinear optical crystal Rb3V5O14 has been synthesized by solid state reaction and characterized by single-crystal X-ray diffraction, IR and thermogravimetric analysis. The crystal Rb3V5O14 crystallizes in the trigonal system with space P31m (No. 157), a=b=8.7134(12) A, c=5.2807(11) A and ?=90o, ?=90o, ?=120o, Z=1, ?=3.516 g/cm3. It is a layered structure that is very flat and strongly parallel to c. The V5O14 layer structure consists of corner-linked square and triangular pyramids. The layers are separated by Rb+ ions, which fit equally well on the V5O14 layer. The Kurtz powder SHG measurement, using 1064 nm radiation, showed that the second-harmonic generation efficiency of Rb3V5O14 is about two times that of KDP. -- Graphical abstract: The new nonlinear optical crystal Rb3V5O14 has been synthesized by solid state reaction and characterized by single-crystal X-ray diffraction, IR and thermogravimetric analysis. The crystal Rb3V5O14 crystallizes in the ...

International Nuclear Information System (INIS)

Radioisotopes of Pb(II) have been of some interest in radioimmunotherapy and radioimmunoimaging (RII). However, the absence of a kinetically stable bifunctional chelating agent for Pb(II) has hampered its use for these applications. "2"0"3Pb (T_1_/_2=52.02 h) has application potential in RII, with a #gamma#-emission that is ideal for single photon emission computerized tomography, whereas "2"1"2Pb (T_1_/_2=10 h) is a source of highly cytotoxic #alpha#-particles via its decay to its "2"1"2Bi (T_1_/_2=60 min) daughter. The synthesis of the novel bifunctional chelating agent 2-(4-isothiocyanotobenzyl)-1,4,7,10-tetraaza-1,4,7,10-tetra-(2-carbamoyl methyl)-cyclododecane (4-NCS-Bz-TCMC) is reported herein. The Pb[TCMC]"2"+ complex was less labile to metal ion release than Pb[DOTA]"2"- at pH 3.5 and below in isotopic exchange experiments. In addition to increased stability to Pb"2"+ ion release at low pH, the bifunctional TCMC ligand was found to have many other advantages over the ...

Science.gov (United States)

The complexity and diversity of the microbial communities in biogranules from an upflow anaerobic sludge blanket (UASB) bioreactor were determined in response to short-term changes in substrate feeds. The reactor was fed simulated brewery wastewater (SBWW) (70% ethanol, 15% acetate, 15% propionate) for 1.5 months (phase 1), acetate / sulfate for 2 months (phase 2), acetate-alone for 3 months (phase 3), and then a return to SBWW for 2 months (phase 4). Performance of the reactor remained relatively stable throughout the experiment as shown by COD removal and gas production. 16S rDNA, methanogen-associated mcrA and sulfate reducer-associated dsrAB genes were PCR amplified, then cloned and sequenced. Sequence analysis of 16S clone libraries showed a relatively simple community composed mainly of the methanogenic Archaea (Methanobacterium and Methanosaeta), members of the Green Non-Sulfur (Chloroflexi) group of Bacteria, followed by fewer numbers of Syntrophobacter, ...

Energy Technology Data Exchange (ETDEWEB)

Calls for containers to transport compressed natural gas, and a ship or barge to house some 200 employees in the Terra Nova offshore oilfield while the oil field's floating production, storage and offloading (FPSO) system is undergoing a major overhaul, are attracting attention on Canada's east coast offshore oilpatch. The FPSO is located offshore, 350 km east of St. John's, Newfoundland. Petro-Canada, operators of the FPSO anticipate that by having all required personnel nearby, the total shutdown time for the overhaul could be minimized. The CNG container was designed by Trans Ocean Gas Inc. in response to an invitation by Husky Oil and Petro-Canada, the White Rose field partners. Trans Ocean Gas strongly believes that CNG will become the technology of choice for getting natural gas ashore and to markets from stranded hydrocarbon pools in Atlantic Canada and the rest of the world where pipeline systems would be too expensive to build and maintain. Trans ...

Energy Technology Data Exchange (ETDEWEB)

We have studied the dissolution behavior of uraninite, becquerelite, schoepite and uranophane. The information obtained under a variety of experimental conditions has been combined with extensive solid phase characterizations, performed in both leached and unleached samples. The overall objective is to construct a thermodynamic and kinetic model for the long-term oxidation alteration of UO{sub 2}(s), as an analogy of the spent nuclear fuel matrix. We have determined the solubility product for becquerelite (logK{sub s0} 32.7{+-}1.3) and uranophane (logK{sub s0} = 7.8{+-}0.8). In some experiments, the reaction progress has shown initial dissolution of uranophane followed by precipitation of a secondary solid phase, characterized as soddyite. The solubility production for this phase has been determined (logK{sub s0} = 3.0{+-}2.9). We have studied the kinetics of dissolution of uraninite, uranophane and schoepite under oxidizing conditions in synthetic granitic ...

International Nuclear Information System (INIS)

This third tome about energy systems completes the two previous ones by showing up advanced thermodynamical cycles, in particular having a low environmental impact, and by dealing with two other questions linked with the study of systems with a changing regime operation: - the time management of energy, with the use of thermal and pneumatic storage systems and time simulation (schedule for instance) of systems (solar energy type in particular); - the technological dimensioning and non-nominal regime operation studies. Because this last topic is particularly complex, new functionalities have been implemented mainly by using the external classes mechanism, which allows the user to freely personalize his models. This tome is illustrated with about 50 examples of cycles modelled with Thermoptim software. Content: foreword; 1 - generic external classes; 2 - advanced gas turbine cycles; 3 - evaporation-concentration, mechanical steam compression, desalination, hot gas ...

International Nuclear Information System (INIS)

Since the 1970s, Danish electricity supply has been dependent on imported coal. This has lead to greater reliability of supply, as could be seen during the Gulf War when Danish electricity prices remained stable in contrast to conditions in other countries. The disadvantage is the air pollution caused by coal combustion. This is regulated, it is stated, by several international laws and agreements, and these are named here. The nature of this form of pollution is explained in relation to actual Danish power plants and their efforts to reduce emissions of sulphur dioxide and nitrogen oxides. Carbon dioxide, which is a greenhouse gas, is also emitted. Danish environmental policy concentrates on these problems. The efforts of the electric power companies to reduce air pollution are detailed, both nationally and internationally, and their positive consequences are described. Desulphurization and denitrification costs are claimed to be 4.6 Danish oere and 1.9 Danish oere per year per kWh ...

CERN Document Server

The influence of extended convective mixing (overshoot) on asymptotic giant branch stellar evolution is investigated in detail. The extended mixing is treated time-dependently, and the efficiency declines exponentially with the geometric distance from the convective boundary. It has been considered at all convective boundaries, including the He-flash convection zone in the intershell region which forms during the thermal pulses. Both the structural and the chemical evolution are affected by the inclusion of overshoot. The main results include a very efficient third dredge-up which leads to the formation of carbon stars of low mass and luminosity. A C13 pocket which may serve as a neutron source for the s-process can form after the third dredge-up has reached into the C12 rich intershell. Overshoot applied to the pulse-driven convective zone during the He-flash leads to a deeper penetration of the bottom of this convective zone into the C/O core below the He-burning shell. This in turn ...

Energy Technology Data Exchange (ETDEWEB)

Vaarst Vestervang (Denmark) comprises 16 villas and 1 communal building. The complex was designed by the inhabitants themselves with the aim of polluting the environment as little as possible. The land area constitutes 69.000 square meters where it is possible to grass animals. The document reports a measuring programme concerning the overall heat consumption as one of the main aims of the inhabitants is to save energy and thus contribute to the protection of the environment. The capacity of the solar collectors predominantly used in the building complex was 235 kWh/m{sup 2}. Supplementary heating is provided by boilers fired with wood. The measuring system is described in detail. Tables show the influence of heat transmission losses, ventilation, airing out of rooms, the angle of the sun`s rays within the buildings and heating needs on energy consumption. Energy consumption data is presented in relation to the forms of space and water heating utilized. Daily measurements were also ...

Energy Technology Data Exchange (ETDEWEB)

A century of technical development put steam turbines on a high level regarding efficiency and reliability. This procedure is still ongoing. The technological-commercial point of view - influenced intensively by liberalisation of the energy-market - makes great demands on field services. Well suited concepts in service and modernization are the solutions, as shown in NPP Emsland upgrade. [German] Ein Jahrhundert technischer Entwick lung brachte Dampfturbinen auf ein hohes Niveau bezueglich Effizienz und Zuverlaessigkeit. Dieser Vorgang ist auch in der heutigen Zeit nicht ab geschlossen. Die technologisch-wirtschaftliche Betrachtungs weise '' von der Liberalisierung des Strommarktes intensiv beeinflusst '' stellt dementsprechend hohe Anforderungen auch an den Kraftwerksservice. Massgeschneiderte Modernisierungs- und Servicekonzepte sind die Antwort, wie das Beispiel Kernkraftwerk Emsland zeigt. (orig.)

International Nuclear Information System (INIS)

To define the prognostic factors after surgical resection and evaluate the effectiveness of Post Operative Radiotherapy (PORT) in cases with cholangiocarcinoma, 44 cases with proximal cholangiocarcinoma were examined. The mean observation period was 20.6 months, and the survival rates 1, 3 and 5 years after the resection were 79.9%, 59.8% and 39.3%, respectively. Univariate analysis revealed that the presence of lymph node metastasis and absence of PORT were significant poor prognostic factors. Multivariate analysis revealed that the absence of PORT was a significant poor prognostic factor. The survival rates for 1 and 3 years after the resection were 80.0% and 40.0% in the curable A/B and PORT (-) group, and 100% and 53.3% in curable C and PORT (+) group. There were no local reccurences in the pathologically classified hm2 and em2 patients who underwent PORT. Even when the surgical margin is positive for the carcinoma pathologically, it is possible to avoid local ...

CERN Document Server

Context. The I(15.01 A)/I(16.78 A) emission line intensity ratio in Fe XVII has been reported to deviate from its theoretical value in solar and stellar X-ray spectra. This is attributed to opacity in the 15.01 A line, leading to a reduction in its intensity, and was interpreted in terms of a geometry in which the emitters and absorbers are spatially distinct. Aims. We study the I(15.01 A)/I(16.78 A) intensity ratio for the active cool dwarf EV Lac, in both flare and quiescent spectra. Methods. The observations were obtained with the Reflection Grating Spectrometer on the XMM-Newton satellite. The emission measure distribution versus temperature reconstruction technique is used for our analysis. Results. We find that the 15.01 A line exhibits a significant enhancement in intensity over the optically thin value. To our knowledge, this is the first time that such an enhancement has been detected on such a sound statistical basis. We interpret this enhancement in terms of a geometry in ...

British Library Electronic Table of Contents (United Kingdom)

Abstract Background & aims: Hepatitis B or C virus infection is considered to be the main cause of hepatocellular carcinoma (HCC) in Japan. Aflatoxin B1 (AFB1) is a carcinogen associated with HCC in regions with high exposure. Mutations in codon 249, exon 7 are a hallmark of AFB1 exposure. Therefore, to clarify the role of AFB1 in hepatocarcinogenesis, we examined AFB1-DNA in liver tissue and sequenced TP53 in Japanese patients with HCC. Methods: Hepatocyte AFB1-DNA adducts were determined immunohistochemically and direct sequencing of TP53 was done to determine mutations in 188 of 279 patients who underwent hepatic resection for HCC. We assessed hepatitis C virus antibodies (HCV Ab) and HBSAg expression; patients without either were defined as having non-B non-C hepatocellular carcinoma (...

Energy Technology Data Exchange (ETDEWEB)

Light increased the rate of LHCP synthesis as measured by pulse-labeling with /sup 35/SO/sub 4/ and immunoprecipitation with antibody specific for Euglena LHCP. In addition to the mature LHCP, 26,000 daltons, the LHCP specific antibody immunoprecipitated large amounts of several proteins having molecular weights of approximately 100,000. On immunoblots of immunoprecipitated unlabeled protein, the antibody only detected the mature LHCP suggesting that the high molecular weight proteins are not LHCP aggregates produced during immunoprecipitation. After a 10 min pulse with /sup 35/SO/sub 4/, the 100,000 dalton proteins constituted over 80% of the immunoprecipitated material. In a subsequent chase, the radioactivity in the 100,000 dalton proteins decreased and the radioactivity in the mature LHCP increased suggesting a precursor-product relationship. After a 35 minute chase, the mature LHCP was the major radioactive protein immunoprecipitated. Peptide mapping and in vitro translation are ...

British Library Electronic Table of Contents (United Kingdom)

Forty synthetic food colors were determined in drinks and candies by reversed-phase high-performance liquid chromatography with photodiode array detection. The following food colors were analyzed within 19min using a short analytical column (50mmx4.6mm i.d., 1.8mm) at 50degreeC with gradient elution: Ponceau 6R, Tartrazine, Fast yellow AB, Amaranth, Indigotine, Naphthol yellow S, Chrysoine, Ponceau 4R, Sunset yellow FCF, Red 10B, Orange G, Acid violet 7, Brilliant black PN, Allura red AC, Yellow 2G, Red 2G, Uranine, Fast red E, Green S, Ponceau 2R, Azorubine, Orange I, Quinoline yellow, Martius yellow, Ponceau SX, Ponceau 3R, Fast green FCF, Eosine, Brilliant blue FCF, Orange II, Orange RN, Acid blue 1, Erythrosine, Amido black 10B, Acid red 52, Patent blue V, Acid green 9, Phloxine B, Ben...

Energy Technology Data Exchange (ETDEWEB)

The overall aim is to develope programme modules for a Danish integrated computer system for projecting buildings and to ensure that Danish programmes are compatible with international systems. The programmes to be integrated here were AutoCAD and SCRIBE-models and the simulation programme tsbi3 for the calculation of indoor climate conditions, power demand and energy consumption in buildings. For the calculation of humidity and temperature conditions in constructions a certain amount of integration is carried out with the MATCH programme (Moisture And Temperature calculations for Constructions of Hygroscopic materials). The activities embodied in the pilot projects are described in this working report in addition to the individual computer programmes and prototypes, and examples and diagrams are presented. The programmes included are a geometry programme for the calculation of areas, lengths and volumes, a programme for the calculation of heat losses in buildings and for moisture in ...

Energy Technology Data Exchange (ETDEWEB)

The aim was to gain experience on how to produce Alkali Metal Thermo-Electric-Converter (AMTEC) cells, for the demonstration of their principles and potentials, as a basis for future commercialization. These cells should be able to present an efficient and direct conversion of thermal energy to electric energy. The system is based on an electro-chemical concentration cell built around a {beta}`` aluminium oxide membrane that separates the two chambers. This material is a good conductor of sodium and a bad conductor of electrons, and it is this property which is taken advantage of. In the two chambers of the cell is found saturated sodium vapour at two temperatures. The motive power is the expansion over the membrane where the sodium ions are transported through it whilst the electrons are forced through the outer cycle. This concept is described in detail in addition to the choice of materials, performance testing and results. It was found possible to produce AMTEC electrodes via ...

Energy Technology Data Exchange (ETDEWEB)

The molar heat capacities (C{sub p,m}) of crystalline potassium dichromate (K{sub 2}Cr{sub 2}O{sub 7} (cr)) and aqueous K{sub 2}Cr{sub 2}O{sub 7} solution (0.1699 mol.kg{sup -1}) were measured in the temperature range from 100 to 390 K and from 80 to 370 K by an automatic adiabatic calorimeter equipped with a small cell of internal volume of 6 cm{sup 3}, respectively. No phase transition took place in the temperature range from 100 to 390 K for K{sub 2}Cr{sub 2}O{sub 7} (cr). The relationships of C{sub p,m} of K{sub 2}Cr{sub 2}O{sub 7} (cr) with respect to T were established to be C{sub p,m} 177.53 + 161.92 X - 138.14 X{sup 2} - 209.67 X{sup 3} + 160.35 X{sup 4} + 137.44 X{sup 5} - 41.291 X{sup 6} and C{sub p,m} 177.52 + 171.66 X -149.59 X{sup 2} - 246.17 X{sup 3} + 194.79 X{sup 4} + 167.30 X{sup 5} - 64.368 X{sup 6} (X=(T-245.00)/145.00) for Series 1 and Series 2 experiments, respectively. No phase transition took place for the solution from 80 to 270 K. The function of C{sub p,m} of ...

Energy Technology Data Exchange (ETDEWEB)

The objective of this manuscript is to fully derive a geophysical multiphase model able to ''accommodate'' different multiphase turbulence approaches; viz., the Reynolds Averaged Navier-Stokes (RANS), the Large Eddy Simulation (LES), or hybrid RANSLES. This manuscript is the first part of a larger geophysical multiphase project--lead by LANL--that aims to develop comprehensive modeling tools for large-scale, atmospheric, transient-buoyancy dusty jets and plume (e.g., plinian clouds, nuclear ''mushrooms'', ''supercell'' forest fire plumes) and for boundary-dominated geophysical multiphase gravity currents (e.g., dusty surges, diluted pyroclastic flows, dusty gravity currents in street canyons). LES is a partially deterministic approach constructed on either a spatial- or a temporal-separation between the large and small scales of the flow, whereas RANS is an entirely probabilistic ...

Energy Technology Data Exchange (ETDEWEB)

This study compares the microstructure and mechanical properties of plain and 0.9 or 3.6 wt% VC- or Cr{sub 3}C{sub 2}-doped WC-12 wt% Co hardmetals with 40 wt% NbC, prepared by pulsed electric current sintering (PECS) in the solid state for 4 min at 1240 deg. C and conventional pressureless liquid phase sintering (CS) for 1 h at 1420 deg. C. The addition of VC or Cr{sub 3}C{sub 2} was found to inhibit grain growth of the residual WC grains, whereas the size of the solid solution (Nb,W,V/Cr)C grains was hardly influenced. The type of grain growth inhibitor and densification temperature however, strongly influenced the composition of the NbC solid solution formed, which was thermodynamically and experimentally assessed.

Energy Technology Data Exchange (ETDEWEB)

Microstructure characterization is important for controlling the quality of laser welding. In the present work, a detailed microstructure characterization by transmission electron microscopy was carried out on the laser welding cast Ni-based superalloy K418 turbo disk and alloy steel 42CrMo shaft and an unambiguous identification of phases in the weldment was accomplished. It was found that there are {gamma}-FeCrNiC austenite solid solution dendrites as the matrix, (Nb, Ti) C type MC carbides, fine and dispersed Ni{sub 3} Al {gamma}' phase as well as Laves particles in the interdendritic region of the seam zone. A brief discussion was given for their existence based on both kinetic and thermodynamic principles.

International Nuclear Information System (INIS)

Heat capacities and densities of aqueous MgCl/sub 2/, CaCl/sub 2/, and SrCl/sub 2/ from the accompanying paper are combined with literature data up to 473 K to yield temperature-dependent equations by using the ion-interaction model of Pitzer. These heat capacity equations have been integrated to yield the enthalpy and the Gibbs energy. The enthalpy parameters for 298 K are evaluated in separate calculations using published high-temperature osmotic data as well as heats of dilution, while the Gibbs energy parameters for 298 K are taken from the literature. The range of validity of the final equations is described.

Energy Technology Data Exchange (ETDEWEB)

Molar excess volumes have been determined by means of a vibrating-tube densimeter for binary liquid mixtures of cycloalkanones (cyclopentanone and cyclohexanone) + cyclohexane, + benzene, and + tetrachloromethane. The V/sup E/ data are reported over the complete mole fraction range at 288.15, 298.15, and 308.15{Kappa}. The obtained excess volumes are positive for mixtures of cyclopentanone with cyclohexane and are negative for mixtures of the cycloalkanones with benzene and tetrachloromethane; for the system cyclohexanone-cyclohexane the V/sup E/ values are positive for a wide range of mole fraction, but at very low cyclohexane mole fraction an inversion of the sign of V/sup E/ is observed. The data show that in the considered range of temperature the values of the temperature coefficient ({partial derivative}V/sup E//{partial derivative}T) are negative for mixtures of the cycloalkanones with benzene and are almost zero for mixtures with cyclohexane and with tetrachloromethane.

International Nuclear Information System (INIS)

The introduction of oxygen in the vicinity of a metallic target surface, bombarded with positive argon ions of twenty kiloelectron-volts, increases the number of sputtered atoms in the excited state. This phenomenon of exaltation, very sensitive in the case of nickel and aluminium, is much less marked in the case of molybdenum. Moreover, the emission of excited particles coming from the beam's ions is not modified. A quantum-mechanical model of a kinetic emission process, which permits the interpretation of the clean metallic target's emission phenomena, seems insufficient to explain all of the results obtained in the presence of oxygen. In this last case one can therfore use a thermodynamic model in which excited metallic particles can be formed directly by chemical surface reactions of neutralization or reduction. (orig.).

British Library Electronic Table of Contents (United Kingdom)

The analysis of complex fluids such as crude oils, fuels, vegetable oils and mixed waste streams poses significant challenges arising primarily from the multiplicity of components, the different properties of the components (polarity, polarizability, etc.) and matrix properties. We have recently introduced an analytical strategy that simplifies many of these analyses, and provides the added potential of linking compositional information with physical property information. This aspect can be used to facilitate equation of state development for the complex fluids. In addition to chemical characterization, the approach provides the ability to calculate thermodynamic properties for such complex heterogeneous streams. The technique is based on the advanced distillation curve (ADC) metrology, wh...

Energy Technology Data Exchange (ETDEWEB)

In this work, the pulse plasma nitriding process of pure iron is modelled using a kinetic model derived from the Fick's laws. This approach based on the error function model allows to simulate the growth kinetics of a biphase configuration consisting of {gamma}'-Fe{sub 4}N{sub 1-x} and {epsilon}-Fe{sub 2-3}N iron nitrides under specified conditions. By coupling the kinetics data about the diffusivities of nitrogen in {alpha}-Fe, {gamma}' and {epsilon} phases to the thermodynamic description of the Fe-N phase diagram, it is possible to evaluate the kinetic constant at each growing phase interface, the thickness of nitrided layer, and predict the nitrogen concentration profiles. The comparison between the experimental and theoretical results shows the reliability of the simulation results.

Energy Technology Data Exchange (ETDEWEB)

In-situ TEM investigations during thermal treatment of amorphous Pd{sub 81}Si{sub 19} have been performed. It was found that crystalline nuclei are formed near the perforation edge of the hole produced by electrochemical polishing. After impinging with neighboring crystals, a crystallization front formed which was aligned parallel to the perforation edge. The crystallization front moved in the direction perpendicular to the perforation edge. Crystal growth was found to proceed faster in thinner parts of the specimen than in thicker parts. The results are described qualitatively within a thermodynamic model taking into account volume-, surface- and interfacial free energies and an appropriate specimen geometry.

British Library Electronic Table of Contents (United Kingdom)

Classical methods for the study of complex fluid phase behavior include static and dynamic equilibrium cells that usually require vapor and liquid recirculation. These are sophisticated, costly apparatus that require highly trained operators, usually months of labor-intensive work per mixture, and the data analysis is also rather complex. Simpler approaches to the fundamental study of azeotropes are highly desirable, even if they provide only selected cuts through the phase diagram. Recently, we introduced an advanced distillation curve measurement method featuring: (1) a composition explicit data channel for each distillate fraction (for both qualitative and quantitative analysis), (2) temperature measurements that are true thermodynamic state points that can be modeled with an equation o...

International Nuclear Information System (INIS)

With the preeminence of A-15 superconducting multifilamentary wires in magnet technology, it has become important to understand the thermodynamic factors influencing the formation of these compounds under solid-state reaction conditions. The six systems Nb--Sn, Nb--Ga, Nb--Ge, Nb--Al, V--Si, and V--Ga were prepared as single filament bronze wires and heat treated in an attempt to precipitate the appropriate A-15 compound. The compounds observed to form were categorized using a formation temperature ratio (stability index) based on the melting temperatures of the constituents which make up the single filament composites. This study has led to several predictions regarding the formation of A-15 compounds using a solid-state bronze diffusion technique. The results of experimentation based on these predictions are presented.

British Library Electronic Table of Contents (United Kingdom)

The potential of waste seashells powder, as a new adsorbent for Brilliant Red HE-3B reactive dye removal from aqueous solutions, was examined by the batch technique. The Freundlich, Langmuir, and Dubinin-Radushkevich adsorption models were applied to describe the equilibrium sorption data and to determine the corresponding isotherm constants. The values of the thermodynamic parameters, ?G, ?H, and ?S, indicate that the sorption of reactive dye is a spontaneous and endothermic process. The kinetic data evaluated by pseudo-first order, pseudo-second order, and intraparticle diffusion kinetic models suggested that the sorption of reactive dye onto seashell is a complex process and both surface sorption and intraparticle diffusion contributes to the rate limiting step.

International Nuclear Information System (INIS)

The electrochemical/spectroscopic integrated measurement system was designed and set up for spectro-electrochemical measurements of lanthanide and actinide ions in high temperature molten salt media. A compact electrochemical cell and electrode system was also developed for the minimization of reactants, and consequently minimization of radioactive waste generation. By applying these equipment, oxidation and reduction behavior of lanthanide and actinide ions in molten salt media have been made. Also, thermodynamic parameter values are determined by interpreting the results obtained from electrochemical measurements. Several lanthanide ions exhibited fluorescence properties in molten salt. Also, UV-VIS measurement provided the detailed information regarding the oxidation states of lanthanide and actinide ions in high temperature molten salt media

British Library Electronic Table of Contents (United Kingdom)

Complex fluids have long posed a significant challenge in our ability to characterize and model fluid properties. Here, we consider complex fluids to be mixtures with many components that can differ significantly in polarity and polarizability. The penultimate complex fluid is crude oil, although many other fluids such as finished fuels are also highly complex. We have recently introduced a measurement strategy that can simplify these efforts and provides the added potential of linking chemical composition (i.e. analytical) information with physical property information. In addition to chemical characterization, the approach provides the ability to calculate thermodynamic and transport properties for such complex heterogeneous streams. The technique is based on the advanced distillation cu...

International Nuclear Information System (INIS)

Nuclear battery produces electricity by converting radiation energy into electrical energy. Energy carried by particles emitted by a radioisotope nuclei is much higher than that released in chemical reaction. Reaction with nuclei can potentially produce electricity thousand to million times higher than that of chemical reaction. Unlike NPP that produces large scale alternating current using thermodynamic cycle such as Rankine or Brayton cycles, nuclear battery is designed like other battery or fuel cell, to produce direct current (DC). However, both battery utilize the energy or particles radiating from nuclei of a radioisotope. In this paper, several types of nuclear battery as an energy converter are discussed, including their working mechanisms and examples. Nuclear battery is potential to become a long-life power source for use in wide range of applications, including in medical areas and for instruments in remote areas and outer space.

British Library Electronic Table of Contents (United Kingdom)

This paper presents a theoretical analysis based on the second law of thermodynamics for estimating the minimum work required for air dehumidification process to produce potable water in a humidification-dehumidification (HD) desalination cycle. The general air dehumidification process is analyzed through an equivalent path consisting of an isothermal dehumidification followed by a sensible cooling Dehumidification is treated as separation process of an ideal mixture consisting of two components, namely air and water vapor. The present analysis assumes the dead state to be the dry ambient and the final state for complete dehumidification to be saturated air at 0.01?C. Contours of the minimum work are plotted on psychrometric chart and presented as a handy engineering tool to estimate the p...

Energy Technology Data Exchange (ETDEWEB)

The performance of spherical Resorcinol-Formaldehyde ion-exchange resin for the removal of cesium from alkaline radioactive waste solutions has been investigated through computer modeling. Cesium adsorption isotherms were obtained by fitting experimental data using a thermodynamic framework. Results show that ion-exchange is an efficient method for cesium removal from highly alkaline radioactive waste solutions. On average, two 1300 liter columns operating in series are able to treat 690,000 liters of waste with an initial cesium concentration of 0.09 mM in 11 days achieving a decontamination factor of over 50,000. The study also tested the sensitivity of ion-exchange column performance to variations in flow rate, temperature and column dimensions. Modeling results can be used to optimize design of the ion exchange system.

CERN Document Server

The interaction energies between the different types of bases of a single strand of DNA molecule have been calculated. Using these original values of energies the harmonic behavior of a number of base patterns of DNA has been studied. In view of the great interest aroused by the discovery of the role of the telomere segment of the DNA in the replication process and its possible link with the aging process, we have investigated, with simple models, the harmonic behavior of the telomeric pattern of bases as well as the thermodynamic response in the biological system. With these results a conclusion on the probable role of the telomeric pattern on aging has also been drawn. Here the calculated values of harmonic frequencies of the telomeric pattern of bases and of other possible patterns show that the telomeric pattern is associated with the highest vibrational frequency among all patterns of base combinations at the replication end of DNA. This seems to suggest that ...