Steam turbine coupling misalignment detection by vibrational analysis

International Nuclear Information System (INIS)

Behzad, M.; Asoyesh, M.

2001-01-01

Machinery troubleshooting and diagnostics via vibration analysis have historically been proven, and once again become enlightened topics with the recent popularity of predictive maintenance programs. Among several causes of vibration of turbomachinery, coupling misalignment plays an important role.The results of a theoretical analysis of coupling misalignment and its frequency spectrum characteristics, which can be used for predictive maintenance programs, are compared with other numerical investigations and practical results. The analytical method used in this research is very straightforward and does not need any computer programming

Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum-mechanical methods

DEFF Research Database (Denmark)

Pomogaev, Vladimir; Pomogaeva, Anna; Avramov, Pavel

2011-01-01

Three polycyclic organic molecules in various solvents focused on thermo-dynamical aspects were theoretically investigated using the recently developed statistical quantum mechanical/classical molecular dynamics method for simulating electronic-vibrational spectra. The absorption bands of estradiol...

Active Control of Parametric Vibrations in Coupled Rotor-Blade Systems

DEFF Research Database (Denmark)

Christensen, Rene Hardam; Santos, Ilmar

2003-01-01

of modes. The designed control scheme is applied to a coupled rotor-blade system and dynamic responses are numerically evaluated. Such responses show that the vibrations are efficiently reduced. Frequency response diagrams demonstrate that both basis and parametric vibration modes are significantly...... the model becomes periodic-variant. In order to reduce basis as well as parametric vibrations by means of active control in such systems a time-variant control strategy has to be adopted. This paper presents a methodology for designing an active controller to reduce vibrations in a coupled rotor......-blade system. The main aim is to control blade as well as hub vibrations in such a system by means of active control with focus on reducing the parametric vibration. A periodic state feedback controller is designed by transforming the system into a linear time-invariant form. Using this a controller...

Application of Enzyme Coupling Reactions to Shift Thermodynamically Limited Biocatalytic Reactions

DEFF Research Database (Denmark)

Abu, Rohana; Woodley, John M.

2015-01-01

, it can be challenging to combine several engineered enzymes in vitro for the conversion of non-natural substrates. In this mini-review we focus on enzyme coupling reactions as a tool to alleviate thermodynamic constraints in synthetically useful biocatalytic reactions. The implications of thermodynamic...... shift the equilibrium of otherwise thermodynamically unfavourable reactions to give a higher conversion of the target product. By coupling an energetically unfavourable reaction with a more favourable one, the multi-enzyme cascade mimics the approach taken in nature in metabolic pathways. Nevertheless...

Strong Coupling Corrections in Quantum Thermodynamics

Science.gov (United States)

Perarnau-Llobet, M.; Wilming, H.; Riera, A.; Gallego, R.; Eisert, J.

2018-03-01

Quantum systems strongly coupled to many-body systems equilibrate to the reduced state of a global thermal state, deviating from the local thermal state of the system as it occurs in the weak-coupling limit. Taking this insight as a starting point, we study the thermodynamics of systems strongly coupled to thermal baths. First, we provide strong-coupling corrections to the second law applicable to general systems in three of its different readings: As a statement of maximal extractable work, on heat dissipation, and bound to the Carnot efficiency. These corrections become relevant for small quantum systems and vanish in first order in the interaction strength. We then move to the question of power of heat engines, obtaining a bound on the power enhancement due to strong coupling. Our results are exemplified on the paradigmatic non-Markovian quantum Brownian motion.

Vibrationally coupled electron transport through single-molecule junctions

Energy Technology Data Exchange (ETDEWEB)

Haertle, Rainer

2012-04-26

vibrational effects have a profound influence on the transport characteristics of a single-molecule contact and play therefore a fundamental role in this transport problem. Our findings demonstrate that vibrationally coupled electron transport through a molecular junction involves two types of processes: (i) transport processes, where an electron tunnels through the molecular bridge from one lead to the other, and (ii) electron-hole pair creation processes, where an electron tunnels from one of the leads onto the molecular bridge and back to the same lead again. Transport processes directly contribute to the electrical current flowing through a molecular contact and involve both excitation and deexcitation processes of the vibrational modes of the junction. Electron-hole pair creation processes do not directly contribute to the electrical current and typically involve only deexcitation processes. Nevertheless, they constitute a cooling mechanism for the vibrational modes of a single-molecule junction that is as important as cooling by transport processes. As the level of vibrational excitation determines the efficiency of electron transport processes, they have an indirect influence on the electrical current flowing through the junction. As we show, however, this influence can be substantial, in particular, if the molecule is coupled asymmetrically to the leads. Accounting for all these processes and their complex interrelationship, we analyze a number of intriguing transport phenomena, including rectification, negative differential resistance, anomalous peak broadening, mode-selective vibrational excitation and vibrationally induced decoherence. Moreover, we show that higher levels of vibrational excitation are obtained for weaker electronic-vibrational coupling. Thus, based on physical grounds, we establish a relation between the weak electronic-vibrational coupling limit and the limit of large bias voltages, where the level of vibrational excitation in a molecular junction

Friction-induced vibrations and self-organization mechanics and non-equilibrium thermodynamics of sliding contact

CERN Document Server

Nosonovsky, Michael

2013-01-01

Many scientists and engineers do not realize that, under certain conditions, friction can lead to the formation of new structures at the interface, including in situ tribofilms and various patterns. In turn, these structures-usually formed by destabilization of the stationary sliding regime-can lead to the reduction of friction and wear. Friction-Induced Vibrations and Self-Organization: Mechanics and Non-Equilibrium Thermodynamics of Sliding Contact combines the mechanical and thermodynamic methods in tribology, thus extending the field of mechanical friction-induced vibrations to non-mechanical instabilities and self-organization processes at the frictional interface. The book also relates friction-induced self-organization to novel biomimetic materials, such as self-lubricating, self-cleaning, and self-healing materials. Explore Friction from a Different Angle-as a Fundamental Force of Nature The book begins with an exploration of friction as a fundamental force of nature throughout the history of science....

Mechanisms of Coupled Vibrational Relaxation and Dissociation in Carbon Dioxide.

Science.gov (United States)

Armenise, Iole; Kustova, Elena

2018-05-21

A complete vibrational state-specific kinetic scheme describing dissociating carbon dioxide mixtures is proposed. CO 2 symmetric, bending and asymmetric vibrations and dissociation-recombination are strongly coupled through inter-mode vibrational energy transfers. Comparative study of state-resolved rate coefficients is carried out; the effect of different transitions may vary considerably with temperature. A non-equilibrium 1-D boundary layer flow typical to hypersonic planetary entry is studied in the state-to-state approach. To assess the sensitivity of fluid-dynamic variables and heat transfer to various vibrational transitions and chemical reactions, corresponding processes are successively included to the kinetic scheme. It is shown that vibrational-translational (VT) transitions in the symmetric and asymmetric modes do not alter the flow and can be neglected whereas the VT 2 exchange in the bending mode is the main channel of vibrational relaxation. Inter-mode vibrational exchanges affect the flow implicitly, through energy redistribution enhancing VT relaxation; the dominating role belongs to near-resonant transitions between symmetric and bending modes as well as between CO molecules and CO 2 asymmetric mode. Strong coupling between VT 2 relaxation and chemical reactions is emphasized. While vibrational distributions and average vibrational energy show strong dependence on the kinetic scheme, the heat flux is more sensitive to chemical reactions.

Stochastic and Macroscopic Thermodynamics of Strongly Coupled Systems

Directory of Open Access Journals (Sweden)

Christopher Jarzynski

2017-01-01

Full Text Available We develop a thermodynamic framework that describes a classical system of interest S that is strongly coupled to its thermal environment E. Within this framework, seven key thermodynamic quantities—internal energy, entropy, volume, enthalpy, Gibbs free energy, heat, and work—are defined microscopically. These quantities obey thermodynamic relations including both the first and second law, and they satisfy nonequilibrium fluctuation theorems. We additionally impose a macroscopic consistency condition: When S is large, the quantities defined within our framework scale up to their macroscopic counterparts. By satisfying this condition, we demonstrate that a unifying framework can be developed, which encompasses both stochastic thermodynamics at one end, and macroscopic thermodynamics at the other. A central element in our approach is a thermodynamic definition of the volume of the system of interest, which converges to the usual geometric definition when S is large. We also sketch an alternative framework that satisfies the same consistency conditions. The dynamics of the system and environment are modeled using Hamilton’s equations in the full phase space.

Thermodynamic laws for generalized f(R) gravity with curvature-matter coupling

International Nuclear Information System (INIS)

Wu Yabo; Zhao Yueyue; Cai Ronggen; Lu Jianbo; Lu Junwang; Gao Xiaojing

2012-01-01

The first law and the generalized second law (GSL) of thermodynamics for the generalized f(R) gravity with curvature-matter coupling are studied in the spatially homogeneous, isotropic FRW universe. The research results show that the field equations of the generalized f(R) gravity with curvature-matter coupling can be cast to the form of the first law of thermodynamics with the so-called the entropy production terms dS ¯ and the GSL can be given by considering the FRW universe filled only with ordinary matter enclosed by the dynamical apparent horizon with the Hawking temperature. Furthermore, as a concrete example, by utilizing the GSL the constraints on the gravitational model with f 1 (R)=R+αR l and f 2 (R)=R m are also discussed. It is worth noting these results given by us are quite general and can degenerate to the ones in Einstein's general relativity and pure f(R) gravity with non-coupling and non-minimal coupling as special cases. Comparing with the case of Einstein's general relativity, the appearance of the entropy production term dS ¯ in the first law of thermodynamics demonstrates that the horizon thermodynamics is non-equilibrium one for generalized f(R) gravity with curvature-matter coupling, which is consistent with the arguments given in Akbar and Cai (2007) [13] and Eling et al. (2006) [18].

Relaxation dynamics and coherent energy exchange in coupled vibration-cavity polaritons (Conference Presentation)

Science.gov (United States)

Simpkins, Blake S.; Fears, Kenan P.; Dressick, Walter J.; Dunkelberger, Adam D.; Spann, Bryan T.; Owrutsky, Jeffrey C.

2016-09-01

Coherent coupling between an optical transition and confined optical mode have been investigated for electronic-state transitions, however, only very recently have vibrational transitions been considered. Here, we demonstrate both static and dynamic results for vibrational bands strongly coupled to optical cavities. We experimentally and numerically describe strong coupling between a Fabry-Pérot cavity and carbonyl stretch ( 1730 cm 1) in poly-methylmethacrylate and provide evidence that the mixed-states are immune to inhomogeneous broadening. We investigate strong and weak coupling regimes through examination of cavities loaded with varying concentrations of a urethane monomer. Rabi splittings are in excellent agreement with an analytical description using no fitting parameters. Ultrafast pump-probe measurements reveal transient absorption signals over a frequency range well-separated from the vibrational band, as well as drastically modified relaxation rates. We speculate these modified kinetics are a consequence of the energy proximity between the vibration-cavity polariton modes and excited state transitions and that polaritons offer an alternative relaxation path for vibrational excitations. Varying the polariton energies by angle-tuning yields transient results consistent with this hypothesis. Furthermore, Rabi oscillations, or quantum beats, are observed at early times and we see evidence that these coherent vibration-cavity polariton excitations impact excited state population through cavity losses. Together, these results indicate that cavity coupling may be used to influence both excitation and relaxation rates of vibrations. Opening the field of polaritonic coupling to vibrational species promises to be a rich arena amenable to a wide variety of infrared-active bonds that can be studied in steady state and dynamically.

Quantum thermodynamics of the resonant-level model with driven system-bath coupling

Science.gov (United States)

Haughian, Patrick; Esposito, Massimiliano; Schmidt, Thomas L.

2018-02-01

We study nonequilibrium thermodynamics in a fermionic resonant-level model with arbitrary coupling strength to a fermionic bath, taking the wide-band limit. In contrast to previous theories, we consider a system where both the level energy and the coupling strength depend explicitly on time. We find that, even in this generalized model, consistent thermodynamic laws can be obtained, up to the second order in the drive speed, by splitting the coupling energy symmetrically between system and bath. We define observables for the system energy, work, heat, and entropy, and calculate them using nonequilibrium Green's functions. We find that the observables fulfill the laws of thermodynamics, and connect smoothly to the known equilibrium results.

Theoretical and Experimental Study on Electromechanical Coupling Properties of Multihammer Synchronous Vibration System

Directory of Open Access Journals (Sweden)

Xin Lai

2016-01-01

Full Text Available Industrial simulation of real external load using multiple exciting points or increasing exciting force by synchronizing multiple exciting forces requires multiple vibration hammers to be coordinated and work together. Multihammer vibration system which consists of several hammers is a complex electromechanical system with complex electromechanical coupling. In this paper, electromechanical coupling properties of such a multihammer vibration system were studied in detail using theoretical derivation, numerical simulation, and experiment. A kinetic model of multihammer synchronous vibration system was established, and approximate expressions for electromechanical coupling strength were solved using a small parameter periodic averaging method. Basic coupling rules and reasons were obtained. Self-synchronization and frequency hopping phenomenon were also analyzed. Subsequently, numerical simulations were carried out and electromechanical coupling process was obtained for different parameters. Simulation results verify correctness of the proposed model and results. Finally, experiments were carried out, self-synchronization and frequency hopping phenomenon were both observed, and results agree well with theoretical deduction and simulation results. These results provide theoretical foundations for multihammer synchronous vibration system and its synchronous control.

Thermodynamics in f(T Gravity with Nonminimal Coupling to Matter

Directory of Open Access Journals (Sweden)

Tahereh Azizi

2017-01-01

Full Text Available In the present paper, we study the thermodynamics behavior of the field equations for the generalized f(T gravity with arbitrary coupling between matter and the torsion scalar. In this regard, we explore the verification of the first law of thermodynamics at the apparent horizon of the Friedmann-Robertson-Walker universe in two different perspectives, namely, the nonequilibrium and equilibrium descriptions of thermodynamics. Furthermore, we investigate the validity of the second law of thermodynamics for both descriptions of this scenario with the assumption that the temperature of matter inside the horizon is similar to that of horizon.

Coupling of Waves, Turbulence and Thermodynamics Across the Marginal Ice Zone

Science.gov (United States)

2015-09-30

1 DISTRIBUTION STATEMENT A. Approved for public release; distribution is unlimited. Coupling of Waves, Turbulence and Thermodynamics across...developing Thermodynamically Forced Marginal Ice Zone. Submitted to JGR. Heiles,A. S., NPS thesis, Sep. 2014 Schmidt, B. K., NPS thesis March 2012 Shaw

Similarity-transformed equation-of-motion vibrational coupled-cluster theory

Science.gov (United States)

Faucheaux, Jacob A.; Nooijen, Marcel; Hirata, So

2018-02-01

A similarity-transformed equation-of-motion vibrational coupled-cluster (STEOM-XVCC) method is introduced as a one-mode theory with an effective vibrational Hamiltonian, which is similarity transformed twice so that its lower-order operators are dressed with higher-order anharmonic effects. The first transformation uses an exponential excitation operator, defining the equation-of-motion vibrational coupled-cluster (EOM-XVCC) method, and the second uses an exponential excitation-deexcitation operator. From diagonalization of this doubly similarity-transformed Hamiltonian in the small one-mode excitation space, the method simultaneously computes accurate anharmonic vibrational frequencies of all fundamentals, which have unique significance in vibrational analyses. We establish a diagrammatic method of deriving the working equations of STEOM-XVCC and prove their connectedness and thus size-consistency as well as the exact equality of its frequencies with the corresponding roots of EOM-XVCC. We furthermore elucidate the similarities and differences between electronic and vibrational STEOM methods and between STEOM-XVCC and vibrational many-body Green's function theory based on the Dyson equation, which is also an anharmonic one-mode theory. The latter comparison inspires three approximate STEOM-XVCC methods utilizing the common approximations made in the Dyson equation: the diagonal approximation, a perturbative expansion of the Dyson self-energy, and the frequency-independent approximation. The STEOM-XVCC method including up to the simultaneous four-mode excitation operator in a quartic force field and its three approximate variants are formulated and implemented in computer codes with the aid of computer algebra, and they are applied to small test cases with varied degrees of anharmonicity.

Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

Energy Technology Data Exchange (ETDEWEB)

Adam, Ahmad Y.; Jensen, Per, E-mail: jensen@uni-wuppertal.de [Fakultät Mathematik und Naturwissenschaften, Physikalische und Theoretische Chemie, Bergische Universität Wuppertal, D-42097 Wuppertal (Germany); Yachmenev, Andrey; Yurchenko, Sergei N. [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom)

2015-12-28

We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH{sub 3} radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH{sub 3} in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in very good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant’s equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.

Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

Science.gov (United States)

Adam, Ahmad Y.; Yachmenev, Andrey; Yurchenko, Sergei N.; Jensen, Per

2015-12-01

We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH3 radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH3 in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in very good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant's equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.

Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

International Nuclear Information System (INIS)

Adam, Ahmad Y.; Jensen, Per; Yachmenev, Andrey; Yurchenko, Sergei N.

2015-01-01

We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH 3 radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH 3 in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in very good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant’s equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role

Space robots with flexible appendages: Dynamic modeling, coupling measurement, and vibration suppression

Science.gov (United States)

Meng, Deshan; Wang, Xueqian; Xu, Wenfu; Liang, Bin

2017-05-01

For a space robot with flexible appendages, vibrations of flexible structure can be easily excited during both orbit and/or attitude maneuvers of the base and the operation of the manipulators. Hence, the pose (position and attitude) of the manipulator's end-effector will greatly deviate from the desired values, and furthermore, the motion of the manipulator will trigger and exacerbate vibrations of flexible appendages. Given lack of the atmospheric damping in orbit, the vibrations will last for quite a while and cause the on-orbital tasks to fail. We derived the rigid-flexible coupling dynamics of a space robot system with flexible appendages and established a coupling model between the flexible base and the space manipulator. A specific index was defined to measure the coupling degree between the flexible motion of the appendages and the rigid motion of the end-effector. Then, we analyzed the dynamic coupling for different conditions, such as modal displacements, joint angles (manipulator configuration), and mass properties. Moreover, the coupling map was adopted and drawn to represent the coupling motion. Based on this map, a trajectory planning method was addressed to suppress structure vibration. Finally, simulation studies of typical cases were performed, which verified the proposed models and method. This work provides a theoretic basis for the system design, performance evaluation, trajectory planning, and control of such space robots.

Coupled bending and torsional vibration of a rotor system with nonlinear friction

International Nuclear Information System (INIS)

Hua, Chunli; Cao, Guohua; Zhu, Zhencai; Rao, Zhushi; Ta, Na

2017-01-01

Unacceptable vibrations induced by the nonlinear friction in a rotor system seriously affect the health and reliability of the rotating ma- chinery. To find out the basic excitation mechanism and characteristics of the vibrations, a coupled bending and torsional nonlinear dynamic model of rotor system with nonlinear friction is presented. The dynamic friction characteristic is described with a Stribeck curve, which generates nonlinear friction related to relative velocity. The motion equations of unbalance rotor system are established by the Lagrangian approach. Through numerical calculation, the coupled vibration characteristics of a rotor system under nonlinear friction are well investigated. The influence of main system parameters on the behaviors of the system is discussed. The bifurcation diagrams, waterfall plots, the times series, orbit trails, phase plane portraits and Poincaré maps are obtained to analyze dynamic characteristics of the rotor system and the results reveal multiform complex nonlinear dynamic responses of rotor system under rubbing. These analysis results of the present paper can effectively provide a theoretical reference for structural design of rotor systems and be used to diagnose self- excited vibration faults in this kind of rotor systems. The present research could contribute to further understanding on the self-excited vibration and the bending and torsional coupling vibration of the rotor systems with Stribeck friction model.

Coupled bending and torsional vibration of a rotor system with nonlinear friction

Energy Technology Data Exchange (ETDEWEB)

Hua, Chunli; Cao, Guohua; Zhu, Zhencai [China University of Mining and Technology, Xuzhou (China); Rao, Zhushi; Ta, Na [Shanghai Jiao Tong University, Shanghai (China)

2017-06-15

Unacceptable vibrations induced by the nonlinear friction in a rotor system seriously affect the health and reliability of the rotating ma- chinery. To find out the basic excitation mechanism and characteristics of the vibrations, a coupled bending and torsional nonlinear dynamic model of rotor system with nonlinear friction is presented. The dynamic friction characteristic is described with a Stribeck curve, which generates nonlinear friction related to relative velocity. The motion equations of unbalance rotor system are established by the Lagrangian approach. Through numerical calculation, the coupled vibration characteristics of a rotor system under nonlinear friction are well investigated. The influence of main system parameters on the behaviors of the system is discussed. The bifurcation diagrams, waterfall plots, the times series, orbit trails, phase plane portraits and Poincaré maps are obtained to analyze dynamic characteristics of the rotor system and the results reveal multiform complex nonlinear dynamic responses of rotor system under rubbing. These analysis results of the present paper can effectively provide a theoretical reference for structural design of rotor systems and be used to diagnose self- excited vibration faults in this kind of rotor systems. The present research could contribute to further understanding on the self-excited vibration and the bending and torsional coupling vibration of the rotor systems with Stribeck friction model.

The development of flux-split algorithms for flows with non-equilibrium thermodynamics and chemical reactions

Science.gov (United States)

Grossman, B.; Cinella, P.

1988-01-01

A finite-volume method for the numerical computation of flows with nonequilibrium thermodynamics and chemistry is presented. A thermodynamic model is described which simplifies the coupling between the chemistry and thermodynamics and also results in the retention of the homogeneity property of the Euler equations (including all the species continuity and vibrational energy conservation equations). Flux-splitting procedures are developed for the fully coupled equations involving fluid dynamics, chemical production and thermodynamic relaxation processes. New forms of flux-vector split and flux-difference split algorithms are embodied in a fully coupled, implicit, large-block structure, including all the species conservation and energy production equations. Several numerical examples are presented, including high-temperature shock tube and nozzle flows. The methodology is compared to other existing techniques, including spectral and central-differenced procedures, and favorable comparisons are shown regarding accuracy, shock-capturing and convergence rates.

Microscopic theory of particle-vibration coupling

Energy Technology Data Exchange (ETDEWEB)

Colo, Gianluca; Bortignon, Pier Francesco [Dipartimento di Fisica, Universita degli Studi di Milano and INFN, Sez. di Milano, via Celoria 16, 20133 Milano (Italy); Sagawa, Hiroyuki [Center for Mathematics and Physics, University of Aizu, Aizu-Wakamatsu, Fukushima 965-8560 (Japan); Moghrabi, Kassem; Grasso, Marcella; Giai, Nguyen Van, E-mail: colo@mi.infn.it [Institut de Physique Nucleaire, Universite Paris-Sud, IN2P3-CNRS, 91406 Orsay Cedex (France)

2011-09-16

Some recent microscopic implementations of the particle-vibration coupling (PVC) theory for atomic nuclei are briefly reviewed. Within the nonrelativistic framework, the results seem to point to the necessity of fitting new effective interactions that can work beyond mean field. In keeping with this, the divergences which arise must be cured. A method is proposed, and the future perspectives that are opened are addressed.

Microscopic theory of particle-vibration coupling

International Nuclear Information System (INIS)

Colo, Gianluca; Bortignon, Pier Francesco; Sagawa, Hiroyuki; Moghrabi, Kassem; Grasso, Marcella; Giai, Nguyen Van

2011-01-01

Some recent microscopic implementations of the particle-vibration coupling (PVC) theory for atomic nuclei are briefly reviewed. Within the nonrelativistic framework, the results seem to point to the necessity of fitting new effective interactions that can work beyond mean field. In keeping with this, the divergences which arise must be cured. A method is proposed, and the future perspectives that are opened are addressed.

VIBRATION ANALYSIS OF TURBINE BASED ON FLUID-STRUCTURE COUPLING

Institute of Scientific and Technical Information of China (English)

LIU Demin; LIU Xiaobing

2008-01-01

The vibration of a Francis turbine is analyzed with the additional quality matrix method based on fluid-structure coupling (FSC). Firstly, the vibration frequency and mode of blade and runner in air and water are calculated. Secondly, the influences to runner frequency domain by large flow, small flow and design flow working conditions are compared. Finally the influences to runner modes by centrifugal forces under three rotating speeds of 400 r/min, 500 r/min and 600 r/min are compared. The centrifugal force and small flow working condition have greatly influence on the vibration of small runner. With the increase of centrifugal force, the vibration frequency of the runner is sharply increased. Some order frequencies are even close to the runner natural frequency in the air. Because the low frequency vibration will severely damage the stability of the turbine, low frequency vibration of units should be avoided as soon as possible.

Thermodynamical properties and thermoelastic coupling of complex macroscopic structure

International Nuclear Information System (INIS)

Fabbri, M.; Sacripanti, A.

1996-11-01

Gross qualitative/quantitative analysis about thermodynamical properties and thermoelastic coupling (or elastocaloric effect) of complex macroscopic structure (running shoes) is performed by infrared camera. The experimental results showed the achievability of a n industrial research project

Coupled vibrations in horizontal and vertical rotor-bearings systems

OpenAIRE

Luneno, Jean-Claude

2010-01-01

For dynamical systems having several degrees of freedom, motion in one direction can induce motion in the other and/or vice versa. This means that there is a certain coupling between these two motions. Coupling can in some cases be a source of instability that causes self-excited vibrations in rotating machinery. In modeling hydropower rotors, couplings other than those that are the result of gyroscopic effect are normally not considered. This is due to the complexity of the reasons for coupl...

Coupled vibrations in horizontal and vertical rotor-bearing systems

OpenAIRE

Luneno, Jean-Claude

2011-01-01

For dynamical systems having several degrees of freedom, motion in one direction can induce motion in the other. This means that there is a certain coupling between these two motions. Coupling can in some cases be a source of instability that causes self-excited vibrations in rotating machinery. In classical modeling of rotor systems, couplings other than those that are the result of gyroscopic effect are normally not considered. This is due to thecomplexity of the reasons for coupling which ...

Vibrational analysis and thermodynamic properties of C120 nanotorus: a DFT study

International Nuclear Information System (INIS)

López-Chávez, Ernesto; Cruz-Torres, Armando; Landa Castillo-Alvarado, Fray de; Ortíz-López, Jaime; Peña-Castañeda, Yésica A.; Martínez-Magadán, José Manuel

2011-01-01

Density functional theory (DFT) computational methods are applied to a C 120 carbon nanotorus studied as an isolated molecular species, using the functional GGA PW91. This toroidal form of carbon contains five fold, six fold, and sevenfold rings. The calculated cohesive energy of the nanotorus, indicates that the ground state of this structure is energetically more stable than that of fullerene C 60 . Geometry and stability, Raman and IR vibrational analysis and thermodynamic properties have been reported and compared to the values obtained by other authors.

Methodology for Analysing Controllability and Observability of Bladed Disc Coupled Vibrations

DEFF Research Database (Denmark)

Christensen, Rene Hardam; Santos, Ilmar

2004-01-01

to place sensors and actuators so that all vibration levels can be monitored and controlled. Due to the special dynamic characteristics of rotating coupled bladed discs, where disc lateral motion is coupled to blade flexible motion, such analyses become quite complicated. The dynamics is described...... by a time-variant mathematical model, which presents parametric vibration modes and centrifugal stiffening effects resulting in increasing blade natural frequencies. In this framework the objective and contribution of this paper is to present a methodology for analysing the modal controllability...

Thermodynamic ocean-atmosphere Coupling and the Predictability of Nordeste rainfall

Science.gov (United States)

Chang, P.; Saravanan, R.; Giannini, A.

2003-04-01

The interannual variability of rainfall in the northeastern region of Brazil, or Nordeste, is known to be very strongly correlated with sea surface temperature (SST) variability, of Atlantic and Pacific origin. For this reason the potential predictability of Nordeste rainfall is high. The current generation of state-of-the-art atmospheric models can replicate the observed rainfall variability with high skill when forced with the observed record of SST variability. The correlation between observed and modeled indices of Nordeste rainfall, in the AMIP-style integrations with two such models (NSIPP and CCM3) analyzed here, is of the order of 0.8, i.e. the models explain about 2/3 of the observed variability. Assuming that thermodynamic, ocean-atmosphere heat exchange plays the dominant role in tropical Atlantic SST variability on the seasonal to interannual time scale, we analyze its role in Nordeste rainfall predictability using an atmospheric general circulation model coupled to a slab ocean model. Predictability experiments initialized with observed December SST show that thermodynamic coupling plays a significant role in enhancing the persistence of SST anomalies, both in the tropical Pacific and in the tropical Atlantic. We show that thermodynamic coupling is sufficient to provide fairly accurate forecasts of tropical Atlantic SST in the boreal spring that are significantly better than the persistence forecasts. The consequences for the prediction of Nordeste rainfall are analyzed.

Performance of a Kilowatt-Class Stirling Power Conversion System in a Thermodynamically-Coupled Configuration

Science.gov (United States)

Geng, S. M.; Briggs, M. H.; Hervol, D. S.

A pair of 1kWe free-piston Stirling power convertors has been modified into a thermodynamically coupled configuration, and performance map testing has been completed. This is the same configuration planned for the full-scale 12 kWe power conversion unit (PCU) that will be used in the Fission Power System Technology Demonstration Unit (TDU). The 1-kWe convertors were operated over a range of conditions to evaluate the effects of thermodynamic coupling on convertor performance and to identify any possible control challenges. The thermodynamically coupled convertor showed no measurable difference in performance from the baseline data collected when the engines were separate and no major control issues were encountered during operation. The results of this test are guiding controller development and instrumentation selection for the TDU.

Influence of Ultrasonic Vibrations on the Static Friction Characteristics of a Rubber/Aluminum Couple

International Nuclear Information System (INIS)

Cheng Ting-Hai; Gao Han; Bao Gang

2011-01-01

A novel ultrasonic vibration approach is introduced into a chloroprene rubber/aluminum friction couple for improving the static friction properties between rubber and metal. Compared to the test results without vibrations, the static friction force of a chloroprene rubber/aluminum couple decreases observably, leading to the ultimate displacement of rubber. The values of the static friction force and ultimate displacement can be ultimately reduced to 23.1% and 50% of those without ultrasonic vibrations, respectively. (fundamental areas of phenomenology(including applications))

New insights for mesospheric OH: multi-quantum vibrational relaxation as a driver for non-local thermodynamic equilibrium

Directory of Open Access Journals (Sweden)

K. S. Kalogerakis

2018-01-01

Full Text Available The question of whether mesospheric OH(v rotational population distributions are in equilibrium with the local kinetic temperature has been debated over several decades. Despite several indications for the existence of non-equilibrium effects, the general consensus has been that emissions originating from low rotational levels are thermalized. Sky spectra simultaneously observing several vibrational levels demonstrated reproducible trends in the extracted OH(v rotational temperatures as a function of vibrational excitation. Laboratory experiments provided information on rotational energy transfer and direct evidence for fast multi-quantum OH(high-v vibrational relaxation by O atoms. We examine the relationship of the new relaxation pathways with the behavior exhibited by OH(v rotational population distributions. Rapid OH(high-v + O multi-quantum vibrational relaxation connects high and low vibrational levels and enhances the hot tail of the OH(low-v rotational distributions. The effective rotational temperatures of mesospheric OH(v are found to deviate from local thermodynamic equilibrium for all observed vibrational levels. Dedicated to Tom G. Slanger in celebration of his 5 decades of research in aeronomy.

Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on Lornoxicam by density functional theory

Science.gov (United States)

Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G. R.

2015-11-01

The Fourier transform infrared (FT-IR) and FT-Raman spectra of Lornoxicam were recorded in the region 4000-450 cm-1 and 4000-50 cm-1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameters, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p) and 6-31++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the Vibrational modes calculated using Vibrational Energy Distribution Analysis (VEDA 4) program. The oscillator's strength calculated by TD-DFT and Lornoxicam is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis and the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like Entropy, Enthalpy, Specific heat capacity and zero vibrational energy have been calculated. Besides, molecular electrostatic potential (MEP) was investigated using theoretical calculations.

SOPPA and CCSD vibrational corrections to NMR indirect spin-spin coupling constants of small hydrocarbons

Energy Technology Data Exchange (ETDEWEB)

Faber, Rasmus; Sauer, Stephan P. A. [Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø (Denmark)

2015-12-31

We present zero-point vibrational corrections to the indirect nuclear spin-spin coupling constants in ethyne, ethene, cyclopropene and allene. The calculations have been carried out both at the level of the second order polarization propagator approximation (SOPPA) employing a new implementation in the DALTON program, at the density functional theory level with the B3LYP functional employing also the Dalton program and at the level of coupled cluster singles and doubles (CCSD) theory employing the implementation in the CFOUR program. Specialized coupling constant basis sets, aug-cc-pVTZ-J, have been employed in the calculations. We find that on average the SOPPA results for both the equilibrium geometry values and the zero-point vibrational corrections are in better agreement with the CCSD results than the corresponding B3LYP results. Furthermore we observed that the vibrational corrections are in the order of 5 Hz for the one-bond carbon-hydrogen couplings and about 1 Hz or smaller for the other couplings apart from the one-bond carbon-carbon coupling (11 Hz) and the two-bond carbon-hydrogen coupling (4 Hz) in ethyne. However, not for all couplings lead the inclusion of zero-point vibrational corrections to better agreement with experiment.

Vibrational Averaging of the Isotropic Hyperfine Coupling Constants for the Methyl Radical

Science.gov (United States)

Adam, Ahmad; Jensen, Per; Yachmenev, Andrey; Yurchenko, Sergei N.

2014-06-01

Electronic contributions to molecular properties are often considered as the major factor and usually reported in the literature without ro-vibrational corrections. However, there are many cases where the nuclear motion contributions are significant and even larger than the electronic contribution. In order to obtain accurate theoretical predictions, nuclear motion effects on molecular properties need to be taken into account. The computed isotropic hyperfine coupling constants for the nonvibrating methyl radical CH_3 are far from the experimental values. For CH_3, we have calculated the vibrational-state-dependence of the isotropic hyperfine coupling constant in the electronic ground state. The vibrational wavefunctions used in the averaging procedure were obtained variationally with the TROVE program. Analytical representations for the potential energy surfaces and the hyperfine coupling constant surfaces are obtained in least-squares fitting procedures. Thermal averaging has been carried out for molecules in thermal equilibrium, i.e., with Boltzmann-distributed populations. The calculation methods and the results will be discussed in detail.

Coupled thermodynamic-dynamic semi-analytical model of free piston Stirling engines

Energy Technology Data Exchange (ETDEWEB)

Formosa, F., E-mail: fabien.formosa@univ-savoie.f [Laboratoire SYMME, Universite de Savoie, BP 80439, 74944 Annecy le Vieux Cedex (France)

2011-05-15

Research highlights: {yields} The free piston Stirling behaviour relies on its thermal and dynamic features. {yields} A global semi-analytical model for preliminary design is developed. {yields} The model compared with NASA-RE1000 experimental data shows good correlations. -- Abstract: The study of free piston Stirling engine (FPSE) requires both accurate thermodynamic and dynamic modelling to predict its performances. The steady state behaviour of the engine partly relies on non linear dissipative phenomena such as pressure drop loss within heat exchangers which is dependant on the temperature within the associated components. An analytical thermodynamic model which encompasses the effectiveness and the flaws of the heat exchangers and the regenerator has been previously developed and validated. A semi-analytical dynamic model of FPSE is developed and presented in this paper. The thermodynamic model is used to define the thermal variables that are used in the dynamic model which evaluates the kinematic results. Thus, a coupled iterative strategy has been used to perform a global simulation. The global modelling approach has been validated using the experimental data available from the NASA RE-1000 Stirling engine prototype. The resulting coupled thermodynamic-dynamic model using a standardized description of the engine allows efficient and realistic preliminary design of FPSE.

Coupled thermodynamic-dynamic semi-analytical model of free piston Stirling engines

International Nuclear Information System (INIS)

Formosa, F.

2011-01-01

Research highlights: → The free piston Stirling behaviour relies on its thermal and dynamic features. → A global semi-analytical model for preliminary design is developed. → The model compared with NASA-RE1000 experimental data shows good correlations. -- Abstract: The study of free piston Stirling engine (FPSE) requires both accurate thermodynamic and dynamic modelling to predict its performances. The steady state behaviour of the engine partly relies on non linear dissipative phenomena such as pressure drop loss within heat exchangers which is dependant on the temperature within the associated components. An analytical thermodynamic model which encompasses the effectiveness and the flaws of the heat exchangers and the regenerator has been previously developed and validated. A semi-analytical dynamic model of FPSE is developed and presented in this paper. The thermodynamic model is used to define the thermal variables that are used in the dynamic model which evaluates the kinematic results. Thus, a coupled iterative strategy has been used to perform a global simulation. The global modelling approach has been validated using the experimental data available from the NASA RE-1000 Stirling engine prototype. The resulting coupled thermodynamic-dynamic model using a standardized description of the engine allows efficient and realistic preliminary design of FPSE.

Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress

OpenAIRE

Monserrat, Bartomeu; Drummond, N. D.; Needs, R. J.

2013-01-01

A unified approach is used to study vibrational properties of periodic systems with first-principles methods and including anharmonic effects. Our approach provides a theoretical basis for the determination of phonon-dependent quantities at finite temperatures. The low-energy portion of the Born-Oppenheimer energy surface is mapped and used to calculate the total vibrational energy including anharmonic effects, electron-phonon coupling, and the vibrational contribution to the stress tensor. W...

Torque-coupled thermodynamic model for FoF1 -ATPase

Science.gov (United States)

Ai, Guangkuo; Liu, Pengfei; Ge, Hao

2017-05-01

FoF1 -ATPase is a motor protein complex that utilizes transmembrane ion flow to drive the synthesis of adenosine triphosphate (ATP) from adenosine diphosphate (ADP) and phosphate (Pi). While many theoretical models have been proposed to account for its rotary activity, most of them focus on the Fo or F1 portions separately rather than the complex as a whole. Here, we propose a simple but new torque-coupled thermodynamic model of FoF1 -ATPase. Solving this model at steady state, we find that the monotonic variation of each portion's efficiency becomes much more robust over a wide range of parameters when the Fo and F1 portions are coupled together, as compared to cases when they are considered separately. Furthermore, the coupled model predicts the dependence of each portion's kinetic behavior on the parameters of the other. Specifically, the power and efficiency of the F1 portion are quite sensitive to the proton gradient across the membrane, while those of the Fo portion as well as the related Michaelis constants for proton concentrations respond insensitively to concentration changes in the reactants of ATP synthesis. The physiological proton gradient across the membrane in the Fo portion is also shown to be optimal for the Michaelis constants of ADP and phosphate in the F1 portion during ATP synthesis. Together, our coupled model is able to predict key dynamic and thermodynamic features of the FoF1 -ATPase in vivo semiquantitatively, and suggests that such coupling approach could be further applied to other biophysical systems.

Capillary electrophoresis - inductively coupled plasma mass spectrometry (CE-ICPMS) coupling to assess pentavalent actinides thermodynamic constants

International Nuclear Information System (INIS)

Topin, S.; Baglan, N.; Aupiais, J.

2009-01-01

Full text: Aiming to investigate plutonium speciation at trace levels, we coupled capillary electrophoresis, a high resolution separation technique with inductively coupled plasma mass spectrometry, a detector with high sensitivity for plutonium. The research work performed to optimize the coupling is discussed based on the following criteria: the migration time, the resolution and the detection limit. The capabilities of the analytical tool are demonstrated by determining thermodynamic constants for pentavalent plutonium, and neptunium as a reference, in the presence of inorganic ligands. (author)

Thermodynamic Upper Bound on Broadband Light Coupling with Photonic Structures

KAUST Repository

Yu, Zongfu

2012-10-01

The coupling between free space radiation and optical media critically influences the performance of optical devices. We show that, for any given photonic structure, the sum of the external coupling rates for all its optical modes are subject to an upper bound dictated by the second law of thermodynamics. Such bound limits how efficient light can be coupled to any photonic structure. As one example of application, we use this upper bound to derive the limit of light absorption in broadband solar absorbers. © 2012 American Physical Society.

Coupled vibration study of the blade of the flexible wind wheel with the low-speed shafting

International Nuclear Information System (INIS)

Su, L Y; Zhao, R Z; Liu, H; Meng, Z R

2013-01-01

Movement and deformation of flexible wind wheel has a profound effect on dynamics of the low-speed shafting in Megawatt wind turbine. The paper is based on the power production1.2 MW wind turbine, vibration characteristics of elastic wind wheel with the low-speed shafting were studied. In order to obtain the finite element model, the author created a physical model of this coupled system and used the minimum energy principle to simplify the model. While its single blade simplified as cantilever. Using modal superposition method for solving the coupled system model. Structural mechanics equations were used to solve the simple blade finite element model. Analyzing the natural frequency of the coupled system and the stress diagram, the results indicate that in the coupling system, low frequency vibration occurs in the low-speed shaft bearing, while the high-frequency vibration happens on wind turbine blades. In the low-frequency vibration process, blades vibration and low-speed shaft vibration there is a strong correlation. Contrast inherent frequency of the wind wheel with natural frequency of a single blade, the results show that the frequency of the wind wheel slightly less than it in the single blade

Agglomeration of powders with a new-coupled vibration-compaction device

Directory of Open Access Journals (Sweden)

Serris Eric

2017-01-01

Full Text Available Inorganic powder recycling should be a crucial process for the “smart factories” in the future. A complex three-phase system (bauxite mixed with ordinary Portland cement and water with a new-coupled vibration-compaction device is studied. The compressive stress of compacts seems to be improved by using this device at low compaction pressure leaving the other characteristics unchanged. The tomographic study of macroscopic porosities shows differences in the pores repartitions inside vibrated and untreated compacts. Classic porosity repartition is shown in the classic compacted bauxite compacts whereas in the vibrated-compacted bauxite exhibits inhomogeneities. Despite this, we find these results quite promising for further investigations.

Thermodynamics and vibrational study of hydrogenated carbon nanotubes: A DFT study

Science.gov (United States)

Khalil, Rana M. Arif; Hussain, Fayyaz; Rana, Anwar Manzoor; Imran, Muhammad

2018-02-01

Thermodynamic stability of the hydrogenated carbon nanotubes has been explored in the chemisorption limit. Statistical physics and density functional theory calculations have been used to predict hydrogen release temperatures at standard pressure in zigzag and armchair carbon nanotubes. It is found that hydrogen release temperatures decrease with increase in diameters of hydrogenated zigzag carbon nanotubes (CNTs) but opposite trend is noted in armchair CNTs at standard pressure of 1 bar. The smaller diameter hydrogenated zigzag CNTs have large values of hydrogen release temperature due to the stability of Csbnd H bonds. The vibrational density of states for hydrogenated carbon nanotubes have been calculated to confirm the Csbnd H stretching mode caused by sp3 hybridization.

Magnetoelectric coupling of a magnetoelectric flux gate sensor in vibration noise circumstance

Directory of Open Access Journals (Sweden)

Zhaoqiang Chu

2018-01-01

Full Text Available A magnetoelectric (ME flux gate sensor (MEFGS consisting of piezoelectric PMN-PT single crystals and ferromagnetic amorphous alloy ribbon in a self-differential configuration is featured with the ability of weak magnetic anomaly detection. Here, we further investigated its ME coupling and magnetic field detection performance in vibration noise circumstance, including constant frequency, impact, and random vibration noise. Experimental results show that the ME coupling coefficient of MEFGS is as high as 5700 V/cm*Oe at resonant frequency, which is several orders magnitude higher than previously reported differential ME sensors. It was also found that under constant and impact vibration noise circumstance, the noise reduction and attenuation factor of MEFGS are over 17 and 85.7%, respectively. This work is important for practical application of MEFGS in real environment.

The Lagrangians and Hamiltonians of damped coupled vibrations

International Nuclear Information System (INIS)

Ding Guangtao; Gan Huilan; Zheng Xianfeng; Cui Zhifeng

2012-01-01

In this paper, the analytical mechanization of two kinds of damped coupled vibrations is studied. First, by use of coordinate transformations the equations of motion are transformed into the self-ad- joint form. Secondly, the Lagrangians are obtained according to Engels method. Finally the Lagrangians and Hamiltonians of the original equations are deduced by using the inverse transformation. (authors)

Thermodynamic Upper Bound on Broadband Light Coupling with Photonic Structures

KAUST Repository

Yu, Zongfu; Raman, Aaswath; Fan, Shanhui

2012-01-01

to an upper bound dictated by the second law of thermodynamics. Such bound limits how efficient light can be coupled to any photonic structure. As one example of application, we use this upper bound to derive the limit of light absorption in broadband solar

A new potential energy surface for vibration-vibration coupling in HF-HF collisions. Formulation and quantal scattering calculations

Science.gov (United States)

Schwenke, David W.; Truhlar, Donald G.

1988-04-01

We present new ab initio calculations of the HF-HF interaction potential for the case where both molecules are simultaneously displaced from their equilibrium internuclear distance. These and previous ab initio calculations are then fit to a new analytic representation which is designed to be efficient to evaluate and to provide an especially faithful account of the forces along the vibrational coordinates. We use the new potential for two sets of quantal scattering calculations for collisions in three dimensions with total angular momentum zero. First we test that the angular harmonic representation of the anisotropy is adequate by comparing quantal rigid rotator calculations to those carried out for potentials involving higher angular harmonics and for which the expansion in angular harmonics is systematically increased to convergence. Then we carry out large-scale quantal calculations of vibration-vibration energy transfer including the coupling of both sets of vibrational and rotational coordinates. These calculations indicate that significant rotational energy transfer accompanies the vibration-to-vibration energy transfer process.

Coupling between chemical kinetics and mechanics that is both nonlinear and compatible with thermodynamics

Czech Academy of Sciences Publication Activity Database

Klika, Václav; Grmela, M.

2013-01-01

Roč. 87, č. 1 (2013), s. 1-9 ISSN 1539-3755 Institutional support: RVO:61388998 Keywords : gemneric * non- equilibrium thermodynamics * coupling Subject RIV: BJ - Thermodynamics Impact factor: 2.326, year: 2013 http://link.aps.org/doi/10.1103/PhysRevE.87.012141

Thermodynamic studies on charge-coupled substituted synthetic monazite

Energy Technology Data Exchange (ETDEWEB)

Rawat, D. [Product Development Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India); Phapale, S. [Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India); Mishra, R., E-mail: mishrar@barc.gov.in [Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India); Dash, S. [Product Development Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India)

2017-04-15

Phosphate-based monazite ceramic is considered worldwide as a potential crystalline host matrix for immobilization of long-lived tri- and tetra-valent actinides present in high-level nuclear waste. Monazite is chemically stable with respect to the leaching processes and has high radiation stability. The present paper describes the influence of charged coupled (Ca{sup 2+}, Th{sup 4+}) substitution in place of La{sup 3+} on thermodynamic stability of synthetic monazite ceramics. XRD-analysis of Ca, Th substituted LaPO{sub 4} viz., La{sub 1-x}Ca{sub x/2}Th{sub x/2}PO{sub 4} (0 ≤ x ≤ 1) points to the formation of ideal solid-solution in the entire range of composition. However, thermodynamic analysis indicates deviation from ideal solid-solution with a minima at x = 0.25. The substituted La{sub 1-x}Ca{sub x/2}Th{sub x/2}PO{sub 4} system is found to be iso-entropic and stabilized mainly by enthalpy. Enthalpies of formation as a function of Ca{sup 2+}, Th{sup 4+} substitution were analysed to provide insights into the development of thermodynamically stable nuclear waste matrix.

Vibrational Mode-Specific Autodetachment and Coupling of CH2CN-

Science.gov (United States)

Lyle, Justin; Mabbs, Richard

2017-06-01

The Cyanomethyl Anion, CH_{2}CN-, and neutral radical have been studied extensively, with several findings of autodetachment about the totally symmetric transition, as well as high resolution experiments revealing symmetrically forbidden and weak vibrational features. We report photoelectron spectra using the Velocity-Mapped Imaging Technique in 1-2 \\wn increments over a range of 13460 to 15384 \\wn that has not been previously examined. These spectra include excitation of the ground state cyanomethyl anion into the direct detachment thresholds of previously reported vibrational modes for the neutral radical. Significant variations from Franck-Condon behavior were observed in the branching ratios for resolved vibrational features for excitation in the vicinity of the thresholds involving the νb{3} and νb{5} modes. These are consistent with autodetachment from rovibrational levels of a dipole bound state acting as a resonance in the detachment continuum. The autodetachment channels involve single changes in vibrational quantum number, consistent with the vibrational propensity rule but in some cases reveal relaxation to a different vibrational mode indicating coupling between the modes and/or a breakdown of the normal mode approximation.

Impact-driven, frequency up-converting coupled vibration energy harvesting device for low frequency operation

International Nuclear Information System (INIS)

Gu, Lei; Livermore, Carol

2011-01-01

This paper presents experiments and models of an energy harvesting device in which a low frequency resonator impacts a high frequency energy harvesting resonator, resulting in energy harvesting predominantly at the system's coupled vibration frequency. Analysis shows that a reduced mechanical damping ratio during coupled vibration enables increased electrical power generation as compared with conventional technology. Experiments demonstrate that the efficiency of electrical power transfer is significantly improved with the coupled vibration approach. An average power output of 0.43 mW is achieved under 0.4g acceleration at 8.2 Hz, corresponding to a power density of 25.5 µW cm −3 . The measured power and power density at the resonant frequency are respectively 4.8 times and 13 times the measured peak values for a conventional harvester created from a low frequency beam alone

Coupling-parameter expansion in thermodynamic perturbation theory.

Science.gov (United States)

Ramana, A Sai Venkata; Menon, S V G

2013-02-01

An approach to the coupling-parameter expansion in the liquid state theory of simple fluids is presented by combining the ideas of thermodynamic perturbation theory and integral equation theories. This hybrid scheme avoids the problems of the latter in the two phase region. A method to compute the perturbation series to any arbitrary order is developed and applied to square well fluids. Apart from the Helmholtz free energy, the method also gives the radial distribution function and the direct correlation function of the perturbed system. The theory is applied for square well fluids of variable ranges and compared with simulation data. While the convergence of perturbation series and the overall performance of the theory is good, improvements are needed for potentials with shorter ranges. Possible directions for further developments in the coupling-parameter expansion are indicated.

Phase diagrams, thermodynamic properties and sound velocities derived from a multiple Einstein method using vibrational densities of states : an application to MgO–SiO2

NARCIS (Netherlands)

Jacobs, Michael H G; Schmid-Fetzer, Rainer; van den Berg, Arie P.

2017-01-01

In a previous paper, we showed a technique that simplifies Kieffer’s lattice vibrational method by representing the vibrational density of states with multiple Einstein frequencies. Here, we show that this technique can be applied to construct a thermodynamic database that accurately represents

Statics and thermodynamics of strongly coupled multicomponent plasmas

International Nuclear Information System (INIS)

Rosenfeld, Y.

1980-01-01

A description of strongly coupled plasmas, in which the direct correlation functions, c/sub i/j(r), are obtained by simple scaling from a universal function, is derived and found to be in full agreement with available computer simulation data, which it thus extends for arbitrary mixtures. It is thermodynamically consistent with the ''ion-sphere'' charge-averaging prediction for the enhancement factors for nuclear reaction rates, the results for which confirm the universality of the bridge functions for mixtures

Tensor-decomposed vibrational coupled-cluster theory: Enabling large-scale, highly accurate vibrational-structure calculations

Science.gov (United States)

Madsen, Niels Kristian; Godtliebsen, Ian H.; Losilla, Sergio A.; Christiansen, Ove

2018-01-01

A new implementation of vibrational coupled-cluster (VCC) theory is presented, where all amplitude tensors are represented in the canonical polyadic (CP) format. The CP-VCC algorithm solves the non-linear VCC equations without ever constructing the amplitudes or error vectors in full dimension but still formally includes the full parameter space of the VCC[n] model in question resulting in the same vibrational energies as the conventional method. In a previous publication, we have described the non-linear-equation solver for CP-VCC calculations. In this work, we discuss the general algorithm for evaluating VCC error vectors in CP format including the rank-reduction methods used during the summation of the many terms in the VCC amplitude equations. Benchmark calculations for studying the computational scaling and memory usage of the CP-VCC algorithm are performed on a set of molecules including thiadiazole and an array of polycyclic aromatic hydrocarbons. The results show that the reduced scaling and memory requirements of the CP-VCC algorithm allows for performing high-order VCC calculations on systems with up to 66 vibrational modes (anthracene), which indeed are not possible using the conventional VCC method. This paves the way for obtaining highly accurate vibrational spectra and properties of larger molecules.

Design and Vibration Sensitivity Analysis of a MEMS Tuning Fork Gyroscope with an Anchored Diamond Coupling Mechanism

Directory of Open Access Journals (Sweden)

Yanwei Guan

2016-04-01

Full Text Available In this paper, a new micromachined tuning fork gyroscope (TFG with an anchored diamond coupling mechanism is proposed while the mode ordering and the vibration sensitivity are also investigated. The sense-mode of the proposed TFG was optimized through use of an anchored diamond coupling spring, which enables the in-phase mode frequency to be 108.3% higher than the anti-phase one. The frequencies of the in- and anti-phase modes in the sense direction are 9799.6 Hz and 4705.3 Hz, respectively. The analytical solutions illustrate that the stiffness difference ratio of the in- and anti-phase modes is inversely proportional to the output induced by the vibration from the sense direction. Additionally, FEM simulations demonstrate that the stiffness difference ratio of the anchored diamond coupling TFG is 16.08 times larger than the direct coupling one while the vibration output is reduced by 94.1%. Consequently, the proposed new anchored diamond coupling TFG can structurally increase the stiffness difference ratio to improve the mode ordering and considerably reduce the vibration sensitivity without sacrificing the scale factor.

Exciton–vibrational coupling in the dynamics and spectroscopy of Frenkel excitons in molecular aggregates

International Nuclear Information System (INIS)

Schröter, M.; Ivanov, S.D.; Schulze, J.; Polyutov, S.P.; Yan, Y.; Pullerits, T.; Kühn, O.

2015-01-01

The influence of exciton–vibrational coupling on the optical and transport properties of molecular aggregates is an old problem that gained renewed interest in recent years. On the experimental side, various nonlinear spectroscopic techniques gave insight into the dynamics of systems as complex as photosynthetic antennae. Striking evidence was gathered that in these protein–pigment complexes quantum coherence is operative even at room temperature conditions. Investigations were triggered to understand the role of vibrational degrees of freedom, beyond that of a heat bath characterized by thermal fluctuations. This development was paralleled by theory, where efficient methods emerged, which could provide the proper frame to perform non-Markovian and non-perturbative simulations of exciton–vibrational dynamics and spectroscopy. This review summarizes the state of affairs of the theory of exciton–vibrational interaction in molecular aggregates and photosynthetic antenna complexes. The focus is put on the discussion of basic effects of exciton–vibrational interaction from the stationary and dynamics points of view. Here, the molecular dimer plays a prominent role as it permits a systematic investigation of absorption and emission spectra by numerical diagonalization of the exciton–vibrational Hamiltonian in a truncated Hilbert space. An extension to larger aggregates, having many coupled nuclear degrees of freedom, becomes possible with the Multi-Layer Multi-Configuration Time-Dependent Hartree (ML-MCTDH) method for wave packet propagation. In fact it will be shown that this method allows one to approach the limit of almost continuous spectral densities, which is usually the realm of density matrix theory. Real system–bath situations are introduced for two models, which differ in the way strongly coupled nuclear coordinates are treated, as a part of the relevant system or the bath. A rather detailed exposition of the Hierarchy Equations Of Motion (HEOM

Intermediate coupling vibrational descriptions of odd mass gold isotopes

CERN Document Server

Vieu, C; Paar, V

1976-01-01

The theoretical analysis of /sup 193-195/Au levels is semi qualitatively performed in the frame of the intermediate coupling vibrational models of Kisslinger-Sorensen and Alaga. From the comparison between the experimental data and the corresponding predictions of the two models, conclusions are drawn on the influence of the clusters and broken pairs.

Electron-Mediated Phonon-Phonon Coupling Drives the Vibrational Relaxation of CO on Cu(100)

Science.gov (United States)

Novko, D.; Alducin, M.; Juaristi, J. I.

2018-04-01

We bring forth a consistent theory for the electron-mediated vibrational intermode coupling that clarifies the microscopic mechanism behind the vibrational relaxation of adsorbates on metal surfaces. Our analysis points out the inability of state-of-the-art nonadiabatic theories to quantitatively reproduce the experimental linewidth of the CO internal stretch mode on Cu(100) and it emphasizes the crucial role of the electron-mediated phonon-phonon coupling in this regard. The results demonstrate a strong electron-mediated coupling between the internal stretch and low-energy CO modes, but also a significant role of surface motion. Our nonadiabatic theory is also able to explain the temperature dependence of the internal stretch phonon linewidth, thus far considered a sign of the direct anharmonic coupling.

Incorporation of coupled nonequilibrium chemistry into a two-dimensional nozzle code (SEAGULL)

Science.gov (United States)

Ratliff, A. W.

1979-01-01

A two-dimensional multiple shock nozzle code (SEAGULL) was extended to include the effects of finite rate chemistry. The basic code that treats multiple shocks and contact surfaces was fully coupled with a generalized finite rate chemistry and vibrational energy exchange package. The modified code retains all of the original SEAGULL features plus the capability to treat chemical and vibrational nonequilibrium reactions. Any chemical and/or vibrational energy exchange mechanism can be handled as long as thermodynamic data and rate constants are available for all participating species.

Relationships for electron-vibrational coupling in conjugated π organic systems

Science.gov (United States)

O'Neill, L.; Lynch, P.; McNamara, M.; Byrne, H. J.

2005-06-01

A series of π conjugated systems were studied by absorption, photoluminescence and vibrational spectroscopy. As is common for these systems, a linear relationship between the positioning of the absorption and photoluminescence maxima plotted against inverse conjugation length is observed. The relationships are in good agreement with the simple particle in a box method, one of the earliest descriptions of the properties of one-dimensional organic molecules. In addition to the electronic transition energies, it was observed that the Stokes shift also exhibited a well-defined relationship with increasing conjugation length, implying a correlation between the electron-vibrational coupling and chain length. This correlation is further examined using Raman spectroscopy, whereby the integrated Raman scattering is seen to behave superlinearly with chain length. There is a clear indication that the vibrational activity and thus nonradiative decay processes are controllable through molecular structure. The correlations between the Stokes energies and the vibrational structure are also observed in a selection of PPV based polymers and a clear trend of increasing luminescence efficiency with decreasing vibrational activity and Stokes shift is observable. The implications of such structure property relationships in terms of materials design are discussed.

Vibrational contribution to the thermodynamics of nanosized precipitates: vacancy-copper clusters in bcc-Fe

International Nuclear Information System (INIS)

Talati, Mina; Posselt, Matthias; Al-Motasem, Ahmed; Bergner, Frank; Bonny, Giovanni

2012-01-01

The effects of lattice vibration on the thermodynamics of nanosized coherent clusters in bcc-Fe consisting of vacancies and/or copper are investigated within the harmonic approximation. A combination of on-lattice simulated annealing based on Metropolis Monte Carlo simulations and off-lattice relaxation by molecular dynamics is applied to obtain the most stable cluster configurations at T = 0 K. The most recent interatomic potential built within the framework of the embedded-atom method for the Fe-Cu system is used. The total free energy of pure bcc-Fe and fcc-Cu as well as the total formation free energy and the total binding free energy of the vacancy-copper clusters are determined for finite temperatures. Our results are compared with the available data from previous investigations performed using many-body interatomic potentials and first-principles methods. For further applications in rate theory and object kinetic Monte Carlo simulations, the vibrational effects evaluated in the present study are included in the previously developed analytical fitting formulae. (paper)

Magnetically coupled flextensional transducer for wideband vibration energy harvesting: Design, modeling and experiments

Science.gov (United States)

Zou, Hong-Xiang; Zhang, Wen-Ming; Li, Wen-Bo; Wei, Ke-Xiang; Hu, Kai-Ming; Peng, Zhi-Ke; Meng, Guang

2018-03-01

The combination of nonlinear bistable and flextensional mechanisms has the advantages of wide operating frequency and high equivalent piezoelectric constant. In this paper, three magnetically coupled flextensional vibration energy harvesters (MF-VEHs) are designed from three magnetically coupled vibration systems which utilize a magnetic repulsion, two symmetrical magnetic attractions and multi-magnetic repulsions, respectively. The coupled dynamic models are developed to describe the electromechanical transitions. Simulations under harmonic excitation and random excitation are carried out to investigate the performance of the MF-VEHs with different parameters. Experimental validations of the MF-VEHs are performed under different excitation levels. The experimental results verify that the developed mathematical models can be used to accurately characterize the MF-VEHs for various magnetic coupling modes. A comparison of three MF-VEHs is provided and the results illustrate that a reasonable arrangement of multiple magnets can reduce the threshold excitation intensity and increase the harvested energy.

Stability analysis of coupled torsional vibration and pressure in oilwell drillstring system

Science.gov (United States)

Toumi, S.; Beji, L.; Mlayeh, R.; Abichou, A.

2018-01-01

To address security issues in oilwell drillstring system, the drilling operation handling which is in generally not autonomous but ensured by an operator may be drill bit destructive or fatal for the machine. To control of stick-slip phenomenon, the drillstring control at the right speed taking only the drillstring vibration is not sufficient as the mud dynamics and the pressure change around the drill pipes cannot be neglected. A coupled torsional vibration and pressure model is presented, and the well-posedness problem is addressed. As a Partial Differential Equation-Ordinary Differential Equation (PDE-ODE) coupled system, and in order to maintain a non destructive downhole pressure, we investigate the control stability with and without the damping term in the wave PDE. In terms of, the torsional variable, the downhole pressure, and the annulus pressure, the coupled system equilibrium is shown to be exponentially stable.

Thermodynamic Characterization of Iron Oxide-Aqueous Fe(2+) Redox Couples.

Science.gov (United States)

Gorski, Christopher A; Edwards, Rebecca; Sander, Michael; Hofstetter, Thomas B; Stewart, Sydney M

2016-08-16

Iron is present in virtually all terrestrial and aquatic environments, where it participates in redox reactions with surrounding metals, organic compounds, contaminants, and microorganisms. The rates and extent of these redox reactions strongly depend on the speciation of the Fe2+ and Fe3+ phases, although the underlying reasons remain unclear. In particular, numerous studies have observed that Fe2+ associated with iron oxide surfaces (i.e., oxide-associated Fe2+) often reduces oxidized contaminants much faster than aqueous Fe2+ alone. Here, we tested two hypotheses related to this observation by determining if solutions containing two commonly studied iron oxides—hematite and goethite—and aqueous Fe2+ reached thermodynamic equilibrium over the course of a day. We measured reduction potential (EH) values in solutions containing these oxides at different pH values and aqueous Fe2+ concentrations using mediated potentiometry. This analysis yielded standard reduction potential (EH0) values of 768 ± 1 mV for the aqueous Fe2+–goethite redox couple and 769 ± 2 mV for the aqueous Fe2+–hematite redox couple. These values were in excellent agreement with those calculated from existing thermodynamic data, and the data could be explained by the presence of an iron oxide lowering EH values of aqueous Fe3+/Fe2+ redox couples.

Coupled analysis of multi-impact energy harvesting from low-frequency wind induced vibrations

Science.gov (United States)

Zhu, Jin; Zhang, Wei

2015-04-01

Energy need from off-grid locations has been critical for effective real-time monitoring and control to ensure structural safety and reliability. To harvest energy from ambient environments, the piezoelectric-based energy-harvesting system has been proven very efficient to convert high frequency vibrations into usable electrical energy. However, due to the low frequency nature of the vibrations of civil infrastructures, such as those induced from vehicle impacts, wind, and waves, the application of a traditional piezoelectric-based energy-harvesting system is greatly restrained since the output power drops dramatically with the reduction of vibration frequencies. This paper focuses on the coupled analysis of a proposed piezoelectric multi-impact wind-energy-harvesting device that can effectively up-convert low frequency wind-induced vibrations into high frequency ones. The device consists of an H-shape beam and four bimorph piezoelectric cantilever beams. The H-shape beam, which can be easily triggered to vibrate at a low wind speed, is originated from the first Tacoma Narrows Bridge, which failed at wind speeds of 18.8 m s-1 in 1940. The multi-impact mechanism between the H-shape beam and the bimorph piezoelectric cantilever beams is incorporated to improve the harvesting performance at lower frequencies. During the multi-impact process, a series of sequential impacts between the H-shape beam and the cantilever beams can trigger high frequency vibrations of the cantilever beams and result in high output power with a considerably high efficiency. In the coupled analysis, the coupled structural, aerodynamic, and electrical equations are solved to obtain the dynamic response and the power output of the proposed harvesting device. A parametric study for several parameters in the coupled analysis framework is carried out including the external resistance, wind speed, and the configuration of the H-shape beam. The average harvested power for the piezoelectric cantilever

Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

Science.gov (United States)

Gruber, Thomas; Liao, Ke; Tsatsoulis, Theodoros; Hummel, Felix; Grüneis, Andreas

2018-04-01

Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the thermodynamic limit, substantially increasing the computational cost of many-electron wave-function theories. Here, we present a method that achieves thermodynamic limit results for solids and surfaces using the "gold standard" coupled cluster ansatz of quantum chemistry with unprecedented efficiency. We study the energy difference between carbon diamond and graphite crystals, adsorption energies of water on h -BN, as well as the cohesive energy of the Ne solid, demonstrating the increased efficiency and accuracy of coupled cluster theory for solids and surfaces.

Density functional study of vibrational, thermodynamic and elastic properties of ZrCo and ZrCoX3 (X = H, D and T) compounds

International Nuclear Information System (INIS)

Chattaraj, D.; Parida, S.C.; Dash, Smruti; Majumder, C.

2015-01-01

Highlights: • The physico-chemical properties of ZrCo and its hydrides were studied. • The isotope effect on vibrational and thermodynamic properties was investigated. • The changes in elastic properties due to hydrogenation of ZrCo were investigated. • Thermodynamics properties of ZrCo and its hydrides were calculated. - Abstract: The dynamical, thermodynamic and elastic properties of ZrCo and its hydrides ZrCoX 3 (X = H, D and T) are reported. While the electronic structure calculations are performed using plane wave pseudopotential approach, the effect of isotopes on the vibrational and thermodynamic properties has been demonstrated through frozen phonon approach. The results reveal significant difference between the ZrCoH 3 and its isotopic analogs in terms of phonon frequencies and zero point energies. For example, the energy gap between optical and acoustic modes reduces in the order of ZrCoT 3 > ZrCoD 3 > ZrCoH 3 . The vibrational properties shows that the intermetallic ZrCo is dynamically stable whereas ZrCoX 3 (X = H, D and T) are dynamically unstable. The calculated formation energies of ZrCoX 3 , including the ZPE, are −146.7, −158.3 and −164.1 kJ/(mole of ZrCoX 3 ) for X = H, D and T, respectively. In addition, the changes in elastic properties of ZrCo upon hydrogenation have also been investigated. The results show that both ZrCo and ZrCoH 3 are mechanically stable at ambient pressure. The Debye temperatures of both ZrCo and ZrCoH 3 are determined using the calculated elastic moduli

The Influence of Shaft’s Bending on the Coupling Vibration of a Flexible Blade-Rotor System

Directory of Open Access Journals (Sweden)

Chao-feng Li

2017-01-01

Full Text Available The influence of shaft bending on the coupling vibration of rotor-blades system is nonignorable. Therefore, this paper analyzed the influence of shaft bending on the coupling vibration of rotor-blades system. The vibration mode function of shaft under elastic supporting condition was also derived to ensure accuracy of the model as well. The influence of the number of blades, the position of disk, and the support stiffness of shaft on critical speed of system was analyzed. The numerical results show that there were two categories of coupling mode shapes which belong to a set where the blade’s first two modes predominate in the system: shaft-blade (SB mode and interblade (BB mode due to the coupling between blade and shaft. The BB mode was of repeated frequencies of (Nb-2 multiplicity for number blades, and the SB mode was of repeated frequencies of (2 multiplicity for number blades. What is more, with the increase of the number of blades, natural frequency of rotor was decreasing linearly, that of BB mode was constant, and that of SB mode was increasing linearly. Natural frequency of BB mode was not affected while that of rotor and SB mode was affected (changed symmetrically with the center of shaft by the position of disk. In the end, vibration characteristics of coupling mode shapes were analyzed.

A Coupling Vibration Test Bench and the Simulation Research of a Maglev Vehicle

Directory of Open Access Journals (Sweden)

Weihua Ma

2015-01-01

Full Text Available To study the characteristics of the coupling vibration between a maglev vehicle and its track beam system and to improve the performance of the levitation system, a new type of vibration test bench was developed. Take a single maglev frame as the study object; simulation of the coupling vibration of the maglev vehicle, levitation system, and track beam were achieved. In addition, all types of real track irregularity excitations can be simulated using hydraulic actuators of the test bench. To expand the research scope, a simulation model was developed that can conduct the simulation research synergistically with the test bench. Based on a dynamics model of the test bench, the dynamics simulation method determined the influence on the levitation control performance of three factors: the track beam support stiffness, the track beam mass, and the track irregularity. The vibration resonance phenomenon of the vehicle/track system was reproduced by the dynamics simulation, and a portion of the simulation results were validated by the test results. By combining the test bench and the dynamics model, experiments can be guided by the simulation results, and the experimental results can validate the dynamics simulation results.

Two-Dimensional Infrared Study of Vibrational Coupling between Azide and Nitrile Reporters in a RNA Nucleoside.

Science.gov (United States)

Schmitz, Andrew J; Hogle, David G; Gai, Xin Sonia; Fenlon, Edward E; Brewer, Scott H; Tucker, Matthew J

2016-09-08

The vibrations in the azide, N3, asymmetric stretching region and nitrile, CN, symmetric stretching region of 2'-azido-5-cyano-2'-deoxyuridine (N3CNdU) are examined by two-dimensional infrared (2D IR) spectroscopy. At earlier waiting times, the 2D IR spectrum shows the presence of both vibrational transitions along the diagonal and off-diagonal cross peaks indicating vibrational coupling. The coupling strength is determined from the off-diagonal anharmonicity to be 66 cm(-1) for the intramolecular distance of ∼7.9 Å, based on a structural map generated for this model system. In addition, the frequency-frequency correlation decay is detected, monitoring the solvent dynamics around each individual probe position. Overall, these vibrational reporters can be utilized in tandem to simultaneously track global structural information and fast structural fluctuations.

Contribution to the heavy-ion optical potential from coupling to vibrational states

Energy Technology Data Exchange (ETDEWEB)

Donangelo, R; Canto, L F; Hussein, M S

1978-11-01

The component of the optical potential in the elastic channel due to the coupling to vibrational states in Coulomb excitation is derived using a previously developed semiclassical method. Several numerical examples are worked out.

Hole-vibrational coupling in Pentacene thin films detected by UPS

International Nuclear Information System (INIS)

Yamame, H.; Fukagawa, H.; Honda, H.; Ono, M.; Okudaira, K.K.; Ueno, N.; Kera, S.; Ishii, H.

2004-01-01

Full text:The hole/electron-vibrational coupling plays a crucial rule in the hole/electron transport in organic devices. In this work, fine structure of the highest occupied molecular orbital (HOMO) band in oriented thin films of pentacene on graphite (HOPG) was studied by using high-resolution ultraviolet photoelectron spectroscopy (UPS). Figure 1 shows the comparison of UPS spectra between pentacene thin films (circles) and gas-phase pentacene (dashed line). We observed a very sharp HOMO band, which consists of at least three components, as observed for Cu-phthalocyanine monolayer on HOPG. It is of note that the relative intensities of fine structures are different between the condensed phase and gas phase, while their energy separations are the same for the two phases (∼ 0.17 eV / 1400 cm -1 ). Furthermore, the relative intensity of fine structures showed remarkable dependence on photoelectron-take-off angle. Judging from these results, the observed fine structures in UPS originate from the hole-vibrational (molecular C-C stretching) coupling in pentacene thin films. At the conference, temperature and thickness dependences of UPS will be discussed

Research on Effective Electric-Mechanical Coupling Coefficient of Sandwich Type Piezoelectric Ultrasonic Transducer Using Bending Vibration Mode

Directory of Open Access Journals (Sweden)

Qiang Zhang

2015-01-01

Full Text Available An analytical model on electromechanical coupling coefficient and the length optimization of a bending piezoelectric ultrasonic transducer are proposed. The piezoelectric transducer consists of 8 PZT elements sandwiched between four thin electrodes, and the PZT elements are clamped by a screwed connection between fore beam and back beam. Firstly, bending vibration model of the piezoelectric transducer is built based on the Timoshenko beam theory. Secondly, the analytical model of effective electromechanical coupling coefficient is built based on the bending vibration model. Energy method and electromechanical equivalent circuit method are involved in the modelling process. To validate the analytical model, sandwich type piezoelectric transducer example in second order bending vibration mode is analysed. Effective electromechanical coupling coefficient of the transducer is optimized with simplex reflection technique, and the optimized ratio of length of the transducers is obtained. Finally, experimental prototypes of the sandwich type piezoelectric transducers are fabricated. Bending vibration mode and impedance of the experimental prototypes are tested, and electromechanical coupling coefficient is obtained according to the testing results. Results show that the analytical model is in good agreement with the experimental model.

Flux-split algorithms for flows with non-equilibrium chemistry and vibrational relaxation

Science.gov (United States)

Grossman, B.; Cinnella, P.

1990-01-01

The present consideration of numerical computation methods for gas flows with nonequilibrium chemistry thermodynamics gives attention to an equilibrium model, a general nonequilibrium model, and a simplified model based on vibrational relaxation. Flux-splitting procedures are developed for the fully-coupled inviscid equations encompassing fluid dynamics and both chemical and internal energy-relaxation processes. A fully coupled and implicit large-block structure is presented which embodies novel forms of flux-vector split and flux-difference split algorithms valid for nonequilibrium flow; illustrative high-temperature shock tube and nozzle flow examples are given.

Coupled Boundary and Finite Element Analysis of Vibration from Railway Tunnels

DEFF Research Database (Denmark)

Andersen, Lars; Jones, C.J.C.

2006-01-01

The analysis of vibration from railway tunnels is of growing interest as new and higher-speed railways are built under the ground to address the transport problems of growing modern urban areas around cities. Such analysis can be carried out using numerical methods but models and therefore comput...... body vibration (about 4 to 80 Hz). A coupled finite element and boundary element scheme is applied in both two and three dimensions. Two tunnel designs are considered: a cut-and-cover tunnel for a double track and a single-track tunnel dug with the New Austrian Tunnelling Method (NATM)....

a Study of Vibrational Mode Coupling in 2-FLUOROETHANOL and 1,2-DIFLUOROETHANE Using High-Resolution Infrared Spectroscopy.

Science.gov (United States)

Mork, Steven Wayne

High resolution infrared spectroscopy was used to examine intramolecular vibrational interactions in 2 -fluoroethanol (2FE) and 1,2-difluoroethane (DFE). A high resolution infrared spectrophotometer capable of better than 10 MHz spectral resolution was designed and constructed. The excitation source consists of three lasers: an argon-ion pumped dye laser which pumps a color -center laser. The infrared beam from the color-center laser is used to excite sample molecules which are rotationally and vibrationally cooled in a supersonic molecular beam. Rovibrational excitation of the sample molecules is detected by monitoring the kinetic energy of the molecular beam with a bolometer. The high resolution infrared spectrum of 2FE was collected and analyzed over the 2977-2990 cm^ {-1}^ectral region. This region contains the asymmetric CH stretch on the fluorinated carbon. The spectrum revealed extensive perturbations in the rotational fine structure. Analysis of these perturbations has provided a quantitative measure of selective vibrational mode coupling between the C-H stretch and its many neighboring dark vibrational modes. Interestingly, excitation of the C-H stretch is known to induce a photoisomerization reaction between 2FE's Gg^' and Tt conformers. Implications of the role of mode coupling in the reaction mechanism are also addressed. Similarly, the high resolution infrared spectrum of DFE was collected and analyzed over the 2978-2996 cm ^{-1}^ectral region. This region contains the symmetric combination of asymmetric C-H stretches in DFE. Perturbations in the rotational fine structure indicate vibrational mode coupling to a single dark vibrational state. The dark state is split by approximately 19 cm^{-1} due to tunneling between two identical gauche conformers. The coupling mechanism is largely anharmonic with a minor component of B/C-plane Coriolis coupling. Effects of centrifugal distortion along the molecular A-axis are also observed. The coupled vibrational

Fluid-structure coupling between a vibrating cylinder and a narrow annular flow

International Nuclear Information System (INIS)

Perotin, L.

1994-01-01

This paper presents an analytical investigation of the fluidelastic coupling between an axial annular flow and a flexible vibrating axisymmetrical structure. The model presented is suited to single-phase, incompressible, viscous fluids and to annular flows of variable cross-section, axially symmetrical when the structure is motionless.An experimental validation of this model is presented at the end of the paper: the results obtained with the numerical model are compared with experimental data for an oscillating cylinder free to vibrate under the effect of a variable-cross-section annular flow. ((orig.))

Density functional study of vibrational, thermodynamic and elastic properties of ZrCo and ZrCoX{sub 3} (X = H, D and T) compounds

Energy Technology Data Exchange (ETDEWEB)

Chattaraj, D., E-mail: debchem@barc.gov.in [Product Development Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085 (India); Parida, S.C.; Dash, Smruti [Product Development Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085 (India); Majumder, C. [Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085 (India)

2015-04-25

Highlights: • The physico-chemical properties of ZrCo and its hydrides were studied. • The isotope effect on vibrational and thermodynamic properties was investigated. • The changes in elastic properties due to hydrogenation of ZrCo were investigated. • Thermodynamics properties of ZrCo and its hydrides were calculated. - Abstract: The dynamical, thermodynamic and elastic properties of ZrCo and its hydrides ZrCoX{sub 3} (X = H, D and T) are reported. While the electronic structure calculations are performed using plane wave pseudopotential approach, the effect of isotopes on the vibrational and thermodynamic properties has been demonstrated through frozen phonon approach. The results reveal significant difference between the ZrCoH{sub 3} and its isotopic analogs in terms of phonon frequencies and zero point energies. For example, the energy gap between optical and acoustic modes reduces in the order of ZrCoT{sub 3} > ZrCoD{sub 3} > ZrCoH{sub 3}. The vibrational properties shows that the intermetallic ZrCo is dynamically stable whereas ZrCoX{sub 3} (X = H, D and T) are dynamically unstable. The calculated formation energies of ZrCoX{sub 3}, including the ZPE, are −146.7, −158.3 and −164.1 kJ/(mole of ZrCoX{sub 3}) for X = H, D and T, respectively. In addition, the changes in elastic properties of ZrCo upon hydrogenation have also been investigated. The results show that both ZrCo and ZrCoH{sub 3} are mechanically stable at ambient pressure. The Debye temperatures of both ZrCo and ZrCoH{sub 3} are determined using the calculated elastic moduli.

Coupled lateral-torsional-axial vibrations of a helical gear-rotor-bearing system

Science.gov (United States)

Li, Chao-Feng; Zhou, Shi-Hua; Liu, Jie; Wen, Bang-Chun

2014-10-01

Considering the axial and radial loads, a mathematical model of angular contact ball bearing is deduced with Hertz contact theory. With the coupling effects of lateral, torsional and axial vibrations taken into account, a lumped-parameter nonlinear dynamic model of helical gearrotor-bearing system (HGRBS) is established to obtain the transmission system dynamic response to the changes of different parameters. The vibration differential equations of the drive system are derived through the Lagrange equation, which considers the kinetic and potential energies, the dissipative function and the internal/external excitation. Based on the Runge-Kutta numerical method, the dynamics of the HGRBS is investigated, which describes vibration properties of HGRBS more comprehensively. The results show that the vibration amplitudes have obvious fluctuation, and the frequency multiplication and random frequency components become increasingly obvious with changing rotational speed and eccentricity at gear and bearing positions. Axial vibration of the HGRBS also has some fluctuations. The bearing has self-variable stiffness frequency, which should be avoided in engineering design. In addition, the bearing clearance needs little attention due to its slightly discernible effect on vibration response. It is suggested that a careful examination should be made in modelling the nonlinear dynamic behavior of a helical gear-rotor-bearing system.

Natural Frequncies of Coupled Blade-Bending and Shaft-Torsional Vibrations

Directory of Open Access Journals (Sweden)

B.O. Al-Bedoor

2007-01-01

Full Text Available In this study, the coupled shaft-torsional and blade-bending natural frequencies are investigated using a reduced order mathematical model. The system-coupled model is developed using the Lagrangian approach in conjunction with the assumed modes method to discretize the blade bending deflection. The model accounts for the blade stagger (setting angle, the system rotating speed and its induced stiffening effect. The coupled equations of motion are linearized based on the small deformation theory for the blade bending and shaft torsional deformation to enable calculation of the system natural frequencies for various combinations of system parameters. The obtained coupled eignvalue system is ready for use as a reference for comparison for larger size finite element simulations and for the use as a fast check on natural frequencies for the coupled blade bending and shaft torsional vibrations in the design and diagnostics processes. Some results on the predicted natural frequencies are graphically presented and discussed pertinent to the coupling controlling factors and their effects. In addition, the predicted coupled natural frequencies are validated using the Finite Element Commercial Package (Pro-Mechanica where good agreements are found.

Thermodynamic aspects of the coating formation through mechanochemical synthesis in vibration technology systems

Science.gov (United States)

Shtyn, S. U.; Lebedev, V. A.; Gorlenko, A. O.

2017-02-01

On the basis of thermodynamic concepts of the process, we proposed an energy model that reflects the mechanochemical essence of coating forming in terms of vibration technology systems, which takes into account the contribution to the formation of the coating, the increase of unavailable energy due to the growth of entropy, the increase in the energy of elastic-plastic crystal lattice distortion as a result of the mechanical influence of working environment indenters, surface layer internal energy change which occurs as a result of chemical interaction of the contacting media. We proposed adhesion strength of the local volume modified through processing as a criterion of the energy condition of the formed coating. We established analytical dependence which helps to obtain the coating strength of the material required by operating conditions.

Metal viscoplasticity with two-temperature thermodynamics and two dislocation densities

Science.gov (United States)

Roy Chowdhury, Shubhankar; Kar, Gurudas; Roy, Debasish; Reddy, J. N.

2018-03-01

Posed within the two-temperature theory of non-equilibrium thermodynamics, we propose a model for thermoviscoplastic deformation in metals. We incorporate the dynamics of dislocation densities-mobile and forest—that play the role of internal state variables in the formulation. The description based on two temperatures appears naturally when one recognizes that the thermodynamic system undergoing viscoplastic deformation is composed of two weakly interacting subsystems, viz. a kinetic-vibrational subsystem of the vibrating atomic lattices and a configurational subsystem of the slower degrees of freedom relating to defect motion, each with its own temperature. Starting with a basic model that involves only homogeneous deformation, a three-dimensional model for inhomogeneous viscoplasticity applicable to finite deformation is charted out in an overstress driven viscoplastic deformation framework. The model shows how the coupled evolutions of mobile and forest dislocation densities, which are critically influenced by the dynamics of configurational temperature, govern the strength and ductility of the metal. Unlike most contemporary models, the current proposal also affords a prediction of certain finer details as observed in the experimental data on stress-strain behaviour of metals and this in turn enhances the understanding of the evolving and interacting dislocation densities.

Study on the coupled vibration of square cylinders in a liquid, 3

International Nuclear Information System (INIS)

Kasai, Hiroaki

1984-01-01

The through-liquid coupled vibration of a group of square bars with same structural particulars supported in a vessel filled with liquid is under the control by the gap width between the bars, the gap width between the vessel and the bars, the ratio of the density of the bars and the liquid, the viscosity of the liquid and so on. Also the number of the natural frequency and the mode of vibration of the group of bars is 2 x the number of bars. In order to forecast the behavior of heat exchangers, the in-core structures of nuclear reactors and others at the time of earthquakes, the relation among these influencing factors and the vibration characteristics of a group of bars is to be examined. In this study, the vibration response was theoretically examined in the case where the system of many bars arranged two-dimensionally was subjected to forced vibration was examined. First, the method of reducing the equations of fluid force and the equations of motion of bars by using the axisymmetry of vibration mode was considered. Next, the method of approximate calculation under the assumption that fluid force is averaged was proposed. The vibration characteristics of various bar group models were compared by using the exact model and the approximate model, and it was confirmed that this method of approximate calculation can be practically used. (Kako, I.)

Piezoelectric Tailoring with Enhanced Electromechanical Coupling for Concurrent Vibration Control of Mistuned Periodic Structures

National Research Council Canada - National Science Library

Wang, Kon-Well

2006-01-01

The objective of this research is to advance the state of the art of vibration control of mistuned periodic structures utilizing the electromechanical coupling and damping characteristics of piezoelectric networking...

Nonlinear vibrations analysis of rotating drum-disk coupling structure

Science.gov (United States)

Chaofeng, Li; Boqing, Miao; Qiansheng, Tang; Chenyang, Xi; Bangchun, Wen

2018-04-01

A dynamic model of a coupled rotating drum-disk system with elastic support is developed in this paper. By considering the effects of centrifugal and Coriolis forces as well as rotation-induced hoop stress, the governing differential equation of the drum-disk is derived by Donnell's shell theory. The nonlinear amplitude-frequency characteristics of coupled structure are studied. The results indicate that the natural characteristics of the coupling structure are sensitive to the supporting stiffness of the disk, and the sensitive range is affected by rotating speeds. The circumferential wave numbers can affect the characteristics of the drum-disk structure. If the circumferential wave number n = 1 , the vibration response of the drum keeps a stable value under an unbalanced load of the disk, there is no coupling effect if n ≠ 1 . Under the excitation, the nonlinear hardening characteristics of the forward traveling wave are more evident than that of the backward traveling wave. Moreover, because of the coupling effect of the drum and the disk, the supporting stiffness of the disk has certain effect on the nonlinear characteristics of the forward and backward traveling waves. In addition, small length-radius and thickness-radius ratios have a significant effect on the nonlinear characteristics of the coupled structure, which means nonlinear shell theory should be adopted to design rotating drum's parameter for its specific structural parameters.

Three-dimensional analytic probabilities of coupled vibrational-rotational-translational energy transfer for DSMC modeling of nonequilibrium flows

International Nuclear Information System (INIS)

Adamovich, Igor V.

2014-01-01

A three-dimensional, nonperturbative, semiclassical analytic model of vibrational energy transfer in collisions between a rotating diatomic molecule and an atom, and between two rotating diatomic molecules (Forced Harmonic Oscillator–Free Rotation model) has been extended to incorporate rotational relaxation and coupling between vibrational, translational, and rotational energy transfer. The model is based on analysis of semiclassical trajectories of rotating molecules interacting by a repulsive exponential atom-to-atom potential. The model predictions are compared with the results of three-dimensional close-coupled semiclassical trajectory calculations using the same potential energy surface. The comparison demonstrates good agreement between analytic and numerical probabilities of rotational and vibrational energy transfer processes, over a wide range of total collision energies, rotational energies, and impact parameter. The model predicts probabilities of single-quantum and multi-quantum vibrational-rotational transitions and is applicable up to very high collision energies and quantum numbers. Closed-form analytic expressions for these transition probabilities lend themselves to straightforward incorporation into DSMC nonequilibrium flow codes

Vibration mixer

Energy Technology Data Exchange (ETDEWEB)

Alekhin, S.A.; Chernov, V.S.; Denisenko, V.V.; Gorodnyanskiy, I.F.; Prokopov, L.I.; Tikhonov, Yu.P.

1983-01-01

The vibration mixer is proposed which contains a housing, vibration drive with rod installed in the upper part of the mixing mechanism made in the form of a hollow shaft with blades. In order to improve intensity of mixing and dispersion of the mud, the shaft with the blades is arranged on the rod of the vibrator and is equipped with a cam coupling whose drive disc is attached to the vibration rod. The rod is made helical, while the drive disc of the cam coupling is attached to the helical surface of the rod. In addition, the vibration mixer is equipped with perforated discs installed on the ends of the rods.

Influence of weak vibrational-electronic couplings on 2D electronic spectra and inter-site coherence in weakly coupled photosynthetic complexes

Energy Technology Data Exchange (ETDEWEB)

Monahan, Daniele M.; Whaley-Mayda, Lukas; Fleming, Graham R., E-mail: grfleming@lbl.gov [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Kavli Energy NanoSciences Institute at Berkeley, Berkeley, California 94720 (United States); Ishizaki, Akihito [Institute for Molecular Science, National Institutes of Natural Sciences, Okazaki 444-8585 (Japan)

2015-08-14

Coherence oscillations measured in two-dimensional (2D) electronic spectra of pigment-protein complexes may have electronic, vibrational, or mixed-character vibronic origins, which depend on the degree of electronic-vibrational mixing. Oscillations from intrapigment vibrations can obscure the inter-site coherence lifetime of interest in elucidating the mechanisms of energy transfer in photosynthetic light-harvesting. Huang-Rhys factors (S) for low-frequency vibrations in Chlorophyll and Bacteriochlorophyll are quite small (S ≤ 0.05), so it is often assumed that these vibrations influence neither 2D spectra nor inter-site coherence dynamics. In this work, we explore the influence of S within this range on the oscillatory signatures in simulated 2D spectra of a pigment heterodimer. To visualize the inter-site coherence dynamics underlying the 2D spectra, we introduce a formalism which we call the “site-probe response.” By comparing the calculated 2D spectra with the site-probe response, we show that an on-resonance vibration with Huang-Rhys factor as small as S = 0.005 and the most strongly coupled off-resonance vibrations (S = 0.05) give rise to long-lived, purely vibrational coherences at 77 K. We moreover calculate the correlation between optical pump interactions and subsequent entanglement between sites, as measured by the concurrence. At 77 K, greater long-lived inter-site coherence and entanglement appear with increasing S. This dependence all but vanishes at physiological temperature, as environmentally induced fluctuations destroy the vibronic mixing.

Entropy for Mechanically Vibrating Systems

Science.gov (United States)

Tufano, Dante

The research contained within this thesis deals with the subject of entropy as defined for and applied to mechanically vibrating systems. This work begins with an overview of entropy as it is understood in the fields of classical thermodynamics, information theory, statistical mechanics, and statistical vibroacoustics. Khinchin's definition of entropy, which is the primary definition used for the work contained in this thesis, is introduced in the context of vibroacoustic systems. The main goal of this research is to to establish a mathematical framework for the application of Khinchin's entropy in the field of statistical vibroacoustics by examining the entropy context of mechanically vibrating systems. The introduction of this thesis provides an overview of statistical energy analysis (SEA), a modeling approach to vibroacoustics that motivates this work on entropy. The objective of this thesis is given, and followed by a discussion of the intellectual merit of this work as well as a literature review of relevant material. Following the introduction, an entropy analysis of systems of coupled oscillators is performed utilizing Khinchin's definition of entropy. This analysis develops upon the mathematical theory relating to mixing entropy, which is generated by the coupling of vibroacoustic systems. The mixing entropy is shown to provide insight into the qualitative behavior of such systems. Additionally, it is shown that the entropy inequality property of Khinchin's entropy can be reduced to an equality using the mixing entropy concept. This equality can be interpreted as a facet of the second law of thermodynamics for vibroacoustic systems. Following this analysis, an investigation of continuous systems is performed using Khinchin's entropy. It is shown that entropy analyses using Khinchin's entropy are valid for continuous systems that can be decomposed into a finite number of modes. The results are shown to be analogous to those obtained for simple oscillators

Effects of phase and coupling between the vibrational modes on selective excitation in coherent anti-Stokes Raman scattering microscopy

International Nuclear Information System (INIS)

Patel, Vishesha; Malinovsky, Vladimir S.; Malinovskaya, Svetlana

2010-01-01

Coherent anti-Stokes Raman scattering (CARS) microscopy has been a major tool of investigation of biological structures as it contains the vibrational signature of molecules. A quantum control method based on chirped pulse adiabatic passage was recently proposed for selective excitation of a predetermined vibrational mode in CARS microscopy [Malinovskaya and Malinovsky, Opt. Lett. 32, 707 (2007)]. The method utilizes the chirp sign variation at the peak pulse amplitude and gives a robust adiabatic excitation of the desired vibrational mode. Using this method, we investigate the impact of coupling between vibrational modes in molecules on controllability of excitation of the CARS signal. We analyze two models of two coupled two-level systems (TLSs) having slightly different transitional frequencies. The first model, featuring degenerate ground states of the TLSs, gives robust adiabatic excitation and maximum coherence in the resonant TLS for positive value of the chirp. In the second model, implying nondegenerate ground states in the TLSs, a population distribution is observed in both TLSs, resulting in a lack of selectivity of excitation and low coherence. It is shown that the relative phase and coupling between the TLSs play an important role in optimizing coherence in the desired vibrational mode and suppressing unwanted transitions in CARS microscopy.

Thermodynamic coupling of heat and matter flows in near-field regions of nuclear waste repositories

International Nuclear Information System (INIS)

Carnahan, C.L.

1983-11-01

In near-field regions of nuclear waste repositories, thermodynamically coupled flows of heat and matter can occur in addition to the independent flows in the presence of gradients of temperature, hydraulic potential, and composition. The following coupled effects can occur: thermal osmosis, thermal diffusion, chemical osmosis, thermal filtration, diffusion thermal effect, ultrafiltration, and coupled diffusion. Flows of heat and matter associated with these effects can modify the flows predictable from the direct effects, which are expressed by Fourier's law, Darcy's law, and Fick's law. The coupled effects can be treated quantitatively together with the direct effects by the methods of the thermodynamics of irreversible processes. The extent of departure of fully coupled flows from predictions based only on consideration of direct effects depends on the strengths of the gradients driving flows, and may be significant at early times in backfills and in near-field geologic environments of repositories. Approximate calculations using data from the literature and reasonable assumptions of repository conditions indicate that thermal-osmotic and chemical-osmotic flows of water in semipermeable backfills may exceed Darcian flows by two to three orders of magnitude, while flows of solutes may be reduced greatly by ultrafiltration and chemical osmosis, relative to the flows predicted by advection and diffusion alone. In permeable materials, thermal diffusion may contribute to solute flows to a smaller, but still significant, extent

Investigating vibrational anharmonic couplings in cyanide-bridged transition metal mixed valence complexes using two-dimensional infrared spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Slenkamp, Karla M.; Lynch, Michael S.; Van Kuiken, Benjamin E.; Brookes, Jennifer F.; Bannan, Caitlin C.; Daifuku, Stephanie L.; Khalil, Munira, E-mail: mkhalil@chem.washington.edu [Department of Chemistry, University of Washington, Box 351700, Seattle, Washington 98195 (United States)

2014-02-28

Using polarization-selective two-dimensional infrared (2D IR) spectroscopy, we measure anharmonic couplings and angles between the transition dipole moments of the four cyanide stretching (ν{sub CN}) vibrations found in [(NH{sub 3}){sub 5}Ru{sup III}NCFe{sup II}(CN){sub 5}]{sup −} (FeRu) dissolved in D{sub 2}O and formamide and [(NC){sub 5}Fe{sup II}CNPt{sup IV}(NH{sub 3}){sub 4}NCFe{sup II}(CN){sub 5}]{sup 4−} (FePtFe) dissolved in D{sub 2}O. These cyanide-bridged transition metal complexes serve as model systems for studying the role of high frequency vibrational modes in ultrafast photoinduced charge transfer reactions. Here, we focus on the spectroscopy of the ν{sub CN} modes in the electronic ground state. The FTIR spectra of the ν{sub CN} modes of the bimetallic and trimetallic systems are strikingly different in terms of frequencies, amplitudes, and lineshapes. The experimental 2D IR spectra of FeRu and FePtFe and their fits reveal a set of weakly coupled anharmonic ν{sub CN} modes. The vibrational mode anharmonicities of the individual ν{sub CN} modes range from 14 to 28 cm{sup −1}. The mixed-mode anharmonicities range from 2 to 14 cm{sup −1}. In general, the bridging ν{sub CN} mode is most weakly coupled to the radial ν{sub CN} mode, which involves the terminal CN ligands. Measurement of the relative transition dipole moments of the four ν{sub CN} modes reveal that the FeRu molecule is almost linear in solution when dissolved in formamide, but it assumes a bent geometry when dissolved in D{sub 2}O. The ν{sub CN} modes are modelled as bilinearly coupled anharmonic oscillators with an average coupling constant of 6 cm{sup −1}. This study elucidates the role of the solvent in modulating the molecular geometry and the anharmonic vibrational couplings between the ν{sub CN} modes in cyanide-bridged transition metal mixed valence complexes.

Folding-type coupling potentials in the context of the generalized rotation-vibration model

Science.gov (United States)

Chamon, L. C.; Morales Botero, D. F.

2018-03-01

The generalized rotation-vibration model was proposed in previous works to describe the structure of heavy nuclei. The model was successfully tested in the description of experimental results related to the electron-nucleus elastic and inelastic scattering. In the present work, we consider heavy-ion collisions and assume this model to calculate folding-type coupling potentials for inelastic states, through the corresponding transition densities. As an example, the method is applied to coupled-channel data analyses for the α + 70,72,74,76Ge systems.

Analytical Evaluation of the Nonlinear Vibration of Coupled Oscillator Systems

DEFF Research Database (Denmark)

Bayat, M.; Shahidi, M.; Barari, Amin

2011-01-01

approximations to the achieved nonlinear differential oscillation equations where the displacement of the two-mass system can be obtained directly from the linear second-order differential equation using the first order of the current approach. Compared with exact solutions, just one iteration leads us to high......We consider periodic solutions for nonlinear free vibration of conservative, coupled mass-spring systems with linear and nonlinear stiffnesses. Two practical cases of these systems are explained and introduced. An analytical technique called energy balance method (EBM) was applied to calculate...

Chromophore-Dependent Intramolecular Exciton-Vibrational Coupling in the FMO Complex: Quantification and Importance for Exciton Dynamics.

Science.gov (United States)

Padula, Daniele; Lee, Myeong H; Claridge, Kirsten; Troisi, Alessandro

2017-11-02

In this paper, we adopt an approach suitable for monitoring the time evolution of the intramolecular contribution to the spectral density of a set of identical chromophores embedded in their respective environments. We apply the proposed method to the Fenna-Matthews-Olson (FMO) complex, with the objective to quantify the differences among site-dependent spectral densities and the impact of such differences on the exciton dynamics of the system. Our approach takes advantage of the vertical gradient approximation to reduce the computational demands of the normal modes analysis. We show that the region of the spectral density that is believed to strongly influence the exciton dynamics changes significantly in the timescale of tens of nanoseconds. We then studied the impact of the intramolecular vibrations on the exciton dynamics by considering a model of FMO in a vibronic basis and neglecting the interaction with the environment to isolate the role of the intramolecular exciton-vibration coupling. In agreement with the assumptions in the literature, we demonstrate that high frequency modes at energy much larger than the excitonic energy splitting have negligible influence on exciton dynamics despite the large exciton-vibration coupling. We also find that the impact of including the site-dependent spectral densities on exciton dynamics is not very significant, indicating that it may be acceptable to apply the same spectral density on all sites. However, care needs to be taken for the description of the exciton-vibrational coupling in the low frequency part of intramolecular modes because exciton dynamics is more susceptible to low frequency modes despite their small Huang-Rhys factors.

Thermodynamics of de Sitter black holes with a conformally coupled scalar field

International Nuclear Information System (INIS)

Barlow, Anne-Marie; Doherty, Daniel; Winstanley, Elizabeth

2005-01-01

We study the thermodynamics of de Sitter black holes with a conformally coupled scalar field. The geometry is that of the lukewarm Reissner-Nordstroem-de Sitter black holes, with the event and cosmological horizons at the same temperature. This means that the region between the event and cosmological horizons can form a regular Euclidean instanton. The entropy is modified by the nonminimal coupling of the scalar field to the geometry, but can still be derived from the Euclidean action, provided suitable modifications are made to deal with the electrically charged case. We use the first law as derived from the isolated horizons formalism to compute the local horizon energies for the event and cosmological horizons

Linking structure and vibrational mode coupling using high-resolution infrared spectroscopy: A comparison of gauche and trans 1-chloro-2-fluoroethane

Science.gov (United States)

Miller, C. Cameron; Stone, Stephen C.; Philips, Laura A.

1995-01-01

The high-resolution infrared spectrum of 1-chloro-2-fluoroethane in a molecular beam was collected over the 2975-2994 cm-1 spectral region. The spectral region of 2975-2981 cm-1 contains a symmetric C-H stretching vibrational band of the gauche conformer containing the 35Cl isotope. The spectral region of 2985-2994 cm-1 contains three vibrational bands of the trans conformer. Two of the three bands are assigned as an antisymmetric C-H stretch of each of the two different chlorine isotopes. The third band is assigned as a symmetric C-H stretch of the 35Cl isotope. The gauche conformer of 1-chloro-2-fluoroethane showed doublet patterns similar to those previously observed in 1,2-difluoroethane. The model for 1,2-difluoroethane is further refined in the present work. These refinements suggest that the coupling dark state in 1,2-difluoroethane is composed of 1 quantum C-H bend, 1 quantum C-C stretch, and 12 quanta of torsion. For 1-chloro-2-fluoroethane the dark state could not be identified due to a small data set. The trans conformer of 1-chloro-2-fluoroethane showed no evidence of mode coupling in the three vibrational bands. Including 2-fluoroethanol in this series of molecules, the extent of vibrational mode coupling did not correlate with the density of states available for coupling. Therefore, density of states alone is insufficient to explain the observed trend. A correlation was observed between the degree of intramolecular interaction and vibrational mode coupling.

Study of Baffle Boundary and System Parameters on Liquid-Solid Coupling Vibration of Rectangular Liquid-Storage Structure

Directory of Open Access Journals (Sweden)

Wei Jing

2016-01-01

Full Text Available In order to study the vibration problem of liquid-solid coupling of rectangular liquid-storage structure with horizontal elastic baffle, ignoring the influence of surface gravity wave, two different velocity potential functions corresponding to the liquid above and below the elastic baffle are assumed; based on the theory of mathematical equation and energy method, the formulas of basic frequency of liquid-solid coupling vibration system are derived, the baffle joined to the tank wall with 3 kinds of boundary conditions, namely, four edges simply supported, two opposite edges clamped and two opposite edges simply supported, and four edges clamped; the influence rules of baffle length-width ratio, the ratio of baffle height to liquid level, baffle elastic modulus, baffle density, baffle thickness, and liquid density on the coupling vibration performance are studied. The results show that the frequency of the clamped boundary is minimum; the influences of baffle length-width ratio and relative height on the basic frequency are much greater than that of the other system parameters; the relation between baffle length-width ratio and the frequency is exponential, while baffle relative height has a parabola relation with the frequency; the larger the baffle length-width ratio, the closer the baffle to the liquid level; the coupling frequency will be reduced more obviously.

Application of Statistical Thermodynamics in Refrigeration

International Nuclear Information System (INIS)

Avsec, J.; Marcic, M.

1999-01-01

The paper presents the mathematical model for computing the thermodynamical properties in the liquid, gas and two-phase domain by means of statistical thermodynamics. The paper features all important components (translation, rotation, internal rotation, vibration, intermolecular potential energy and influence of electron and nuclei excitation). To calculate the thermodynamic properties of real gases, we have developed the cluster theory, which yields better results than the virial equation. In case of real liquids, the Johnson-Zollweg-Gubbins model based on the modified Benedict-Webb-Rubin (BWR) equation was applied. The Lennard-Jones intermolecular potential was used. The analytical results are compared with the thermodynamical data and models obtained from classical thermodynamics, and they show relatively good agreement. (author)

Gauss-Bonnet coupling constant as a free thermodynamical variable and the associated criticality

International Nuclear Information System (INIS)

Xu, Wei; Xu, Hao; Zhao, Liu

2014-01-01

The thermodynamic phase space of Gauss-Bonnet (GB) AdS black holes is extended, taking the inverse of the GB coupling constant as a new thermodynamic pressure P GB . We studied the critical behavior associated with P GB in the extended thermodynamic phase space at fixed cosmological constant and electric charge. The result shows that when the black holes are neutral, the associated critical points can only exist in five dimensional GB-AdS black holes with spherical topology, and the corresponding critical exponents are identical to those for the Van der Waals system. For charged GB-AdS black holes, it is shown that there can be only one critical point in five dimensions (for black holes with either spherical or hyperbolic topologies), which also requires the electric charge to be bounded within some appropriate range; while in d < 5 dimensions, there can be up to two different critical points at the same electric charge, and the phase transition can occur only at temperatures which are not in between the two critical values. (orig.)

Evaluation of aerodynamic characteristics of a coupled fluid-structure system using generalized Bernoulli's principle: An application to vocal folds vibration.

Science.gov (United States)

Zhang, Lucy T; Yang, Jubiao

2016-12-01

In this work we explore the aerodynamics flow characteristics of a coupled fluid-structure interaction system using a generalized Bernoulli equation derived directly from the Cauchy momentum equations. Unlike the conventional Bernoulli equation where incompressible, inviscid, and steady flow conditions are assumed, this generalized Bernoulli equation includes the contributions from compressibility, viscous, and unsteadiness, which could be essential in defining aerodynamic characteristics. The application of the derived Bernoulli's principle is on a fully-coupled fluid-structure interaction simulation of the vocal folds vibration. The coupled system is simulated using the immersed finite element method where compressible Navier-Stokes equations are used to describe the air and an elastic pliable structure to describe the vocal fold. The vibration of the vocal fold works to open and close the glottal flow. The aerodynamics flow characteristics are evaluated using the derived Bernoulli's principles for a vibration cycle in a carefully partitioned control volume based on the moving structure. The results agree very well to experimental observations, which validate the strategy and its use in other types of flow characteristics that involve coupled fluid-structure interactions.

Thermodynamics and vibrational modes of hard sphere colloidal systems

NARCIS (Netherlands)

Zargar, R.

2014-01-01

The central question that we address in this thesis is the thermodynamics of colloidal glasses. The thermodynamics of colloidal hard sphere glasses are directly related to the entropy of the system, since the phase behavior of hard sphere systems is dictated only by entropic contributions, and also

Modeling of thermodynamic properties of refrigerant/absorbent couples using data mining process

International Nuclear Information System (INIS)

Sencan, Arzu

2007-01-01

In this paper, in order to determine thermodynamic properties of two alternative refrigerant/absorbent couples (methanol/LiBr and methanol/LiCl), a data mining process was used. These fluid couples can be used in absorption heat pump systems, and their main advantage is that they do not cause ozone depletion. In order to train the network, limited experimental measurements were used as training and test data. In the present study, linear regression (LR), pace regression (PR), sequential minimal optimization (SMO), M5 model tree, M5'Rules and back propagation neural network (BPNN) models are applied within the data mining process for determining the specific volume of the methanol/LiBr and methanol/LiCl fluid couples. The best result was obtained by using the back propagation model. A new formulation is presented for determination of the specific volumes of the two refrigerant/absorbent couples. The use of this new formulation, which can be employed with any programming language or spreadsheet program for estimation of the specific volumes of fluid couples, as described in this paper, may make the use of dedicated BPNN software unnecessary

Kinetics of highly vibrationally excited O2(X) molecules in inductively-coupled oxygen plasmas

Science.gov (United States)

Annušová, Adriana; Marinov, Daniil; Booth, Jean-Paul; Sirse, Nishant; Lino da Silva, Mário; Lopez, Bruno; Guerra, Vasco

2018-04-01

The high degree of vibrational excitation of O2 ground state molecules recently observed in inductively coupled plasma discharges is investigated experimentally in more detail and interpreted using a detailed self-consistent 0D global kinetic model for oxygen plasmas. Additional experimental results are presented and used to validate the model. The vibrational kinetics considers vibrational levels up to v = 41 and accounts for electron impact excitation and de-excitation (e-V), vibration-to-translation relaxation (V-T) in collisions with O2 molecules and O atoms, vibration-to-vibration energy exchanges (V-V), excitation of electronically excited states, dissociative electron attachment, and electron impact dissociation. Measurements were performed at pressures of 10–80 mTorr (1.33 and 10.67 Pa) and radio frequency (13.56 MHz) powers up to 500 W. The simulation results are compared with the absolute densities in each O2 vibrational level obtained by high sensitivity absorption spectroscopy measurements of the Schumann–Runge bands for O2(X, v = 4–18), O(3 P) atom density measurements by two-photon absorption laser induced fluorescence (TALIF) calibrated against Xe, and laser photodetachment measurements of the O‑ negative ions. The highly excited O2(X, v) distribution exhibits a shape similar to a Treanor-Gordiets distribution, but its origin lies in electron impact e-V collisions and not in V-V up-pumping, in contrast to what happens in all other molecular gases known to date. The relaxation of vibrational quanta is mainly due to V-T energy-transfer collisions with O atoms and to electron impact dissociation of vibrationally excited molecules, e+O2(X, v)→O(3P)+O(3P).

Interference between vibration-to-translation and vibration-to-vibration energy transfer modes in diatomic molecules at high collision energies

International Nuclear Information System (INIS)

Shin, H.K.

1983-01-01

An explicit time dependent approach for simultaneous VT and VV energy transfer in diatom--diatom collisions is explored using the exponential form of ladder operators in the solution of the Schroedinger equation of motion. The collision of two hydrogen molecules is chosen to illustrate the extent of interference between VT and VV modes among various vibrational states. While vibrational energy transfer processes of nominally VT type can be treated with pure VT mode at low collision energies, the intermode coupling is found to be very important at collision energies of several hω. The occurrence of the coupling appears to be nearly universal in vibrational transitions at such energies. Exceptions to the coupling have been discussed

Vibrationally induced nuclear quadrupole coupling in the v3 = 1 state of 189OsO4

International Nuclear Information System (INIS)

Scappini, F.; Kreiner, W.A.; Frye, J.M.; Oka, T.

1987-01-01

Electric nuclear quadrupole hyperfine structure arising from a quadrupolar nucleus at the center of tetrahedral molecules, such as 189 OsO 4 , is symmetry forbidden. However, through vibration--rotation distortion a small nuclear quadrupole coupling is induced. The hyperfine structure due to the vibrationally induced eqQ has been measured for a number of P- and R-branch transitions in the ν 3 fundamental of 189 OsO 4 , by using inverse Lamb dip spectroscopy. Microwave modulation sidebands of CO 2 laser lines have been used as the tunable infrared radiation. From the analysis of the observed hyperfine structure patterns, the values of the scalar and tensor coupling constants have been determined to be chi/sup V//sub s/ = -4.103 +- 0.048 MHz and chi/sup V//sub t/ = -3.090 +- 0.059 MHz

SOPPA and CCSD vibrational corrections to NMR indirect spin-spin coupling constants of small hydrocarbons

DEFF Research Database (Denmark)

Faber, Rasmus; Sauer, Stephan P. A.

2015-01-01

We present zero-point vibrational corrections to the indirect nuclear spin-spin coupling constants in ethyne, ethene, cyclopropene and allene. The calculations have been carried out both at the level of the second order polarization propagator approximation (SOPPA) employing a new implementation ...

Diagnostics of a crack in a load coupling of a gas turbine using the machine model and the analysis of the shaft vibrations

Science.gov (United States)

Pennacchi, Paolo; Vania, Andrea

2008-07-01

The diagnostics of malfunctions that can cause catastrophic failures has to be made in early stage in the industrial environment. Often flexible couplings are employed in industrial rotating machines when gearboxes and heavy thermal gradients are present. The hot and cold alignment of these couplings can be very different. Severe misalignments can generate cracks in the stub shafts, which can propagate in operating condition. Owing to the flexural flexibility of the load coupling, the shaft vibrations may be not noticeably affected by some typical symptoms that usually point out the presence of a crack, like twice per revolution harmonics in the vibration spectrum. Anyhow, suitable diagnostic strategies can detect clear fault symptoms, while model-based methods can confirm the occurrence of the shaft bow induced by the progressive yielding of a load coupling due to a crack. This paper shows as a model-based diagnostic methodology would have allowed a crack in a load coupling of a gas turbine to be identified before a serious failure happened by means of the shaft vibration analysis under operating conditions and rated speed. Finally, the vibrations caused by the shaft bow due to the propagation of a crack in the stub shaft of the coupling have been simulated using suitable equivalent excitations, the magnitude and phase of which have been estimated by means of a model-based identification method.

Design and experimental investigation of a magnetically coupled vibration energy harvester using two inverted piezoelectric cantilever beams for rotational motion

International Nuclear Information System (INIS)

Zou, Hong-Xiang; Zhang, Wen-ming; Li, Wen-Bo; Wei, Ke-Xiang; Gao, Qiu-Hua; Peng, Zhi-Ke; Meng, Guang

2017-01-01

Highlights: • A magnetically coupled two-degree-of-freedom harvester for rotation is proposed. • The electromechanical coupling model is developed and validated experimentally. • The harvester can generate high voltage at low rotating speeds. • The harvester can harvest vibration energy in multiple frequency bands. - Abstract: Energy can be harvested from rotational motion for powering wireless autonomous electronic devices. The paper presents a magnetically coupled two-degree-of-freedom vibration energy harvester for rotary motion applications. The design consists of two inverted piezoelectric cantilever beams whose free ends point to the rotating shaft. The centrifugal force of the inverted cantilever beam is beneficial to producing large amplitude in a low speed range. The electromechanical coupling dynamical model is developed by the energy method from Hamilton’s principle and validated experimentally. The experimental results indicate that the presented harvester is suitable for low speed rotation and can harvest vibration energy in multiple frequency bands. The first and second resonant behaviors of voltage can be obtained at 420 r/min and 550 r/min, and the average output powers are 564 μW and 535.3 μW, respectively.

Quantum thermodynamics: a nonequilibrium Green's function approach.

Science.gov (United States)

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

2015-02-27

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

Validation of vibration-dissociation coupling models in hypersonic non-equilibrium separated flows

Science.gov (United States)

Shoev, G.; Oblapenko, G.; Kunova, O.; Mekhonoshina, M.; Kustova, E.

2018-03-01

The validation of recently developed models of vibration-dissociation coupling is discussed in application to numerical solutions of the Navier-Stokes equations in a two-temperature approximation for a binary N2/N flow. Vibrational-translational relaxation rates are computed using the Landau-Teller formula generalized for strongly non-equilibrium flows obtained in the framework of the Chapman-Enskog method. Dissociation rates are calculated using the modified Treanor-Marrone model taking into account the dependence of the model parameter on the vibrational state. The solutions are compared to those obtained using traditional Landau-Teller and Treanor-Marrone models, and it is shown that for high-enthalpy flows, the traditional and recently developed models can give significantly different results. The computed heat flux and pressure on the surface of a double cone are in a good agreement with experimental data available in the literature on low-enthalpy flow with strong thermal non-equilibrium. The computed heat flux on a double wedge qualitatively agrees with available data for high-enthalpy non-equilibrium flows. Different contributions to the heat flux calculated using rigorous kinetic theory methods are evaluated. Quantitative discrepancy of numerical and experimental data is discussed.

Structure and thermodynamics of molten salts

International Nuclear Information System (INIS)

Papatheodorou, G.N.

1983-01-01

This chapter investigates single-component molten salts and multicomponent salt mixtures. Molten salts provide an important testing ground for theories of liquids, solutions, and plasmas. Topics considered include molten salts as liquids (the pair potential, the radial distribution function, methods of characterization), single salts (structure, thermodynamic correlations), and salt mixtures (the thermodynamics of mixing; spectroscopy and structure). Neutron and X-ray scattering techniques are used to determine the structure of molten metal halide salts. The corresponding-states theory is used to obtain thermodynamic correlations on single salts. Structural information on salt mixtures is obtained by using vibrational (Raman) and electronic absorption spectroscopy. Charge-symmetrical systems and charge-unsymmetrical systems are used to examine the thermodynamics of salt mixtures

On the Nonlinear Behavior of the Piezoelectric Coupling on Vibration-Based Energy Harvesters

Directory of Open Access Journals (Sweden)

Luciana L. Silva

2015-01-01

Full Text Available Vibration-based energy harvesting with piezoelectric elements has an increasing importance nowadays being related to numerous potential applications. A wide range of nonlinear effects is observed in energy harvesting devices and the analysis of the power generated suggests that they have considerable influence on the results. Linear constitutive models for piezoelectric materials can provide inconsistencies on the prediction of the power output of the energy harvester, mainly close to resonant conditions. This paper investigates the effect of the nonlinear behavior of the piezoelectric coupling. A one-degree of freedom mechanical system is coupled to an electrical circuit by a piezoelectric element and different coupling models are investigated. Experimental tests available in the literature are employed as a reference establishing the best matches of the models. Subsequently, numerical simulations are carried out showing different responses of the system indicating that nonlinear piezoelectric couplings can strongly modify the system dynamics.

Understanding the Origins of Dipolar Couplings and Correlated Motion in the Vibrational Spectrum of Water.

Science.gov (United States)

Heyden, Matthias; Sun, Jian; Forbert, Harald; Mathias, Gerald; Havenith, Martina; Marx, Dominik

2012-08-16

The combination of vibrational spectroscopy and molecular dynamics simulations provides a powerful tool to obtain insights into the molecular details of water structure and dynamics in the bulk and in aqueous solutions. Applying newly developed approaches to analyze correlations of charge currents, molecular dipole fluctuations, and vibrational motion in real and k-space, we compare results from nonpolarizable water models, widely used in biomolecular modeling, to ab initio molecular dynamics. For the first time, we unfold the infrared response of bulk water into contributions from correlated fluctuations in the three-dimensional, anisotropic environment of an average water molecule, from the OH-stretching region down to the THz regime. Our findings show that the absence of electronic polarizability in the force field model not only results in differences in dipolar couplings and infrared absorption but also induces artifacts into the correlated vibrational motion between hydrogen-bonded water molecules, specifically at the intramolecular bending frequency. Consequently, vibrational motion is partially ill-described with implications for the accuracy of non-self-consistent, a posteriori methods to add polarizability.

High resolution spectroscopy of 1,2-difluoroethane in a molecular beam: A case study of vibrational mode-coupling

Science.gov (United States)

Mork, Steven W.; Miller, C. Cameron; Philips, Laura A.

1992-09-01

The high resolution infrared spectrum of 1,2-difluoroethane (DFE) in a molecular beam has been obtained over the 2978-2996 cm-1 spectral region. This region corresponds to the symmetric combination of asymmetric C-H stretches in DFE. Observed rotational fine structure indicates that this C-H stretch is undergoing vibrational mode coupling to a single dark mode. The dark mode is split by approximately 19 cm-1 due to tunneling between the two identical gauche conformers. The mechanism of the coupling is largely anharmonic with a minor component of B/C plane Coriolis coupling. Effects of centrifugal distortion along the molecular A-axis are also observed. Analysis of the fine structure identifies the dark state as being composed of C-C torsion, CCF bend, and CH2 rock. Coupling between the C-H stretches and the C-C torsion is of particular interest because DFE has been observed to undergo vibrationally induced isomerization from the gauche to trans conformer upon excitation of the C-H stretch.

Forced vibration and wave propagation in mono-coupled periodic structures

DEFF Research Database (Denmark)

Ohlrich, Mogens

1986-01-01

This paper describes the wave propagation and vibration characteristics of mono-coupled structures which are of spatially periodic nature. The receptance approach to periodic structure theory is applied to study undamped periodic systems with composite structural elements; particular emphasis...... and a general `closed form' solution is found for the forced harmonic response at element junctions. This `junction-receptance' is used to determine-discrete junction mode shapes of a finite system. Finally, the forced response of a finite structure with an internal obstruction is derived as a natural extension...... of the determination of the junction-receptance. The influence of such a disorder is illustrated by a simple example...

Black hole thermodynamics, conformal couplings, and R 2 terms

Science.gov (United States)

Chernicoff, Mariano; Galante, Mario; Giribet, Gaston; Goya, Andres; Leoni, Matias; Oliva, Julio; Perez-Nadal, Guillem

2016-06-01

Lovelock theory provides a tractable model of higher-curvature gravity in which several questions can be studied analytically. This is the reason why, in the last years, this theory has become the favorite arena to study the effects of higher-curvature terms in the context of AdS/CFT correspondence. Lovelock theory also admits extensions that permit to accommodate matter coupled to gravity in a non-minimal way. In this setup, problems such as the backreaction of matter on the black hole geometry can also be solved exactly. In this paper, we study the thermodynamics of black holes in theories of gravity of this type, which include both higher-curvature terms, U(1) gauge fields, and conformal couplings with matter fields in D dimensions. These charged black hole solutions exhibit a backreacting scalar field configuration that is regular everywhere outside and on the horizon, and may exist both in asymptotically flat and asymptotically Anti-de Sitter (AdS) spaces. We work out explicitly the boundary action for this theory, which renders the variational problem well-posed and suffices to regularize the Euclidean action in AdS. We also discuss several interrelated properties of the theory, such as its duality symmetry under field redefinition and how it acts on black holes and gravitational wave solutions.

Black hole thermodynamics, conformal couplings, and R2 terms

International Nuclear Information System (INIS)

Chernicoff, Mariano; Galante, Mario; Giribet, Gaston; Goya, Andres; Leoni, Matias; Oliva, Julio; Perez-Nadal, Guillem

2016-01-01

Lovelock theory provides a tractable model of higher-curvature gravity in which several questions can be studied analytically. This is the reason why, in the last years, this theory has become the favorite arena to study the effects of higher-curvature terms in the context of AdS/CFT correspondence. Lovelock theory also admits extensions that permit to accommodate matter coupled to gravity in a non-minimal way. In this setup, problems such as the backreaction of matter on the black hole geometry can also be solved exactly. In this paper, we study the thermodynamics of black holes in theories of gravity of this type, which include both higher-curvature terms, U(1) gauge fields, and conformal couplings with matter fields in D dimensions. These charged black hole solutions exhibit a backreacting scalar field configuration that is regular everywhere outside and on the horizon, and may exist both in asymptotically flat and asymptotically Anti-de Sitter (AdS) spaces. We work out explicitly the boundary action for this theory, which renders the variational problem well-posed and suffices to regularize the Euclidean action in AdS. We also discuss several interrelated properties of the theory, such as its duality symmetry under field redefinition and how it acts on black holes and gravitational wave solutions.

Two-dimensional vibrational-electronic spectroscopy

Science.gov (United States)

Courtney, Trevor L.; Fox, Zachary W.; Slenkamp, Karla M.; Khalil, Munira

2015-10-01

Two-dimensional vibrational-electronic (2D VE) spectroscopy is a femtosecond Fourier transform (FT) third-order nonlinear technique that creates a link between existing 2D FT spectroscopies in the vibrational and electronic regions of the spectrum. 2D VE spectroscopy enables a direct measurement of infrared (IR) and electronic dipole moment cross terms by utilizing mid-IR pump and optical probe fields that are resonant with vibrational and electronic transitions, respectively, in a sample of interest. We detail this newly developed 2D VE spectroscopy experiment and outline the information contained in a 2D VE spectrum. We then use this technique and its single-pump counterpart (1D VE) to probe the vibrational-electronic couplings between high frequency cyanide stretching vibrations (νCN) and either a ligand-to-metal charge transfer transition ([FeIII(CN)6]3- dissolved in formamide) or a metal-to-metal charge transfer (MMCT) transition ([(CN)5FeIICNRuIII(NH3)5]- dissolved in formamide). The 2D VE spectra of both molecules reveal peaks resulting from coupled high- and low-frequency vibrational modes to the charge transfer transition. The time-evolving amplitudes and positions of the peaks in the 2D VE spectra report on coherent and incoherent vibrational energy transfer dynamics among the coupled vibrational modes and the charge transfer transition. The selectivity of 2D VE spectroscopy to vibronic processes is evidenced from the selective coupling of specific νCN modes to the MMCT transition in the mixed valence complex. The lineshapes in 2D VE spectra report on the correlation of the frequency fluctuations between the coupled vibrational and electronic frequencies in the mixed valence complex which has a time scale of 1 ps. The details and results of this study confirm the versatility of 2D VE spectroscopy and its applicability to probe how vibrations modulate charge and energy transfer in a wide range of complex molecular, material, and biological systems.

Two-dimensional vibrational-electronic spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Courtney, Trevor L.; Fox, Zachary W.; Slenkamp, Karla M.; Khalil, Munira, E-mail: mkhalil@uw.edu [Department of Chemistry, University of Washington, Box 351700, Seattle, Washington 98195 (United States)

2015-10-21

Two-dimensional vibrational-electronic (2D VE) spectroscopy is a femtosecond Fourier transform (FT) third-order nonlinear technique that creates a link between existing 2D FT spectroscopies in the vibrational and electronic regions of the spectrum. 2D VE spectroscopy enables a direct measurement of infrared (IR) and electronic dipole moment cross terms by utilizing mid-IR pump and optical probe fields that are resonant with vibrational and electronic transitions, respectively, in a sample of interest. We detail this newly developed 2D VE spectroscopy experiment and outline the information contained in a 2D VE spectrum. We then use this technique and its single-pump counterpart (1D VE) to probe the vibrational-electronic couplings between high frequency cyanide stretching vibrations (ν{sub CN}) and either a ligand-to-metal charge transfer transition ([Fe{sup III}(CN){sub 6}]{sup 3−} dissolved in formamide) or a metal-to-metal charge transfer (MMCT) transition ([(CN){sub 5}Fe{sup II}CNRu{sup III}(NH{sub 3}){sub 5}]{sup −} dissolved in formamide). The 2D VE spectra of both molecules reveal peaks resulting from coupled high- and low-frequency vibrational modes to the charge transfer transition. The time-evolving amplitudes and positions of the peaks in the 2D VE spectra report on coherent and incoherent vibrational energy transfer dynamics among the coupled vibrational modes and the charge transfer transition. The selectivity of 2D VE spectroscopy to vibronic processes is evidenced from the selective coupling of specific ν{sub CN} modes to the MMCT transition in the mixed valence complex. The lineshapes in 2D VE spectra report on the correlation of the frequency fluctuations between the coupled vibrational and electronic frequencies in the mixed valence complex which has a time scale of 1 ps. The details and results of this study confirm the versatility of 2D VE spectroscopy and its applicability to probe how vibrations modulate charge and energy transfer in a

Triply coupled vibrational band gap in a periodic and nonsymmetrical axially loaded thin-walled Bernoulli-Euler beam including the warping effect

International Nuclear Information System (INIS)

Yu Dianlong; Fang Jianyu; Cai Li; Han Xiaoyun; Wen Jihong

2009-01-01

The propagation of triply coupled vibrations in a periodic, nonsymmetrical and axially loaded thin-walled Bernoulli-Euler beam composed of two kinds of materials is investigated with the transfer matrix method. The cross-section of the beam lacks symmetrical axes, and bending vibrations in the two perpendicular directions are coupled with torsional vibrations. Furthermore, the effect of warping stiffness is included. The band structures of the periodic beam, both including and excluding the warping effect, are obtained. The frequency response function of the finite periodic beam is simulated with the finite element method. These simulations show large vibration-based attenuation in the frequency range of the gap, as expected. By comparing the band structure of the beam with plane wave expansion method calculations that are available in the literature, one finds that including the warping effect leads to a more accurate simulation. The effects of warping stiffness and axial force on the band structure are also discussed.

Evaluation of aerodynamic characteristics of a coupled fluid-structure system using generalized Bernoulli’s principle: An application to vocal folds vibration

Science.gov (United States)

Zhang, Lucy T.; Yang, Jubiao

2017-01-01

In this work we explore the aerodynamics flow characteristics of a coupled fluid-structure interaction system using a generalized Bernoulli equation derived directly from the Cauchy momentum equations. Unlike the conventional Bernoulli equation where incompressible, inviscid, and steady flow conditions are assumed, this generalized Bernoulli equation includes the contributions from compressibility, viscous, and unsteadiness, which could be essential in defining aerodynamic characteristics. The application of the derived Bernoulli’s principle is on a fully-coupled fluid-structure interaction simulation of the vocal folds vibration. The coupled system is simulated using the immersed finite element method where compressible Navier-Stokes equations are used to describe the air and an elastic pliable structure to describe the vocal fold. The vibration of the vocal fold works to open and close the glottal flow. The aerodynamics flow characteristics are evaluated using the derived Bernoulli’s principles for a vibration cycle in a carefully partitioned control volume based on the moving structure. The results agree very well to experimental observations, which validate the strategy and its use in other types of flow characteristics that involve coupled fluid-structure interactions. PMID:29527541

Modeling the benefits of an artificial gravity countermeasure coupled with exercise and vibration

Science.gov (United States)

Goel, Rahul; Kaderka, Justin; Newman, Dava

2012-01-01

The current, system-specific countermeasures to space deconditioning have limited success with the musculoskeletal system in long duration missions. Artificial gravity (AG) that is produced by short radius centrifugation has been hypothesized as an effective countermeasure because it reintroduces an acceleration field in space; however, AG alone might not be enough stimuli to preserve the musculoskeletal system. A novel combination of AG coupled with one-legged squats on a vibrating platform may preserve muscle and bone in the lower limbs to a greater extent than the current exercise paradigm. The benefits of the proposed countermeasure have been analyzed through the development of a simulation platform. Ground reaction force data and motion data were collected using a motion capture system while performing one-legged and two-legged squats in 1-G. The motion was modeled in OpenSim, an open-source software, and inverse dynamics were applied in order to determine the muscle and reaction forces of lower limb joints. Vibration stimulus was modeled by adding a 20 Hz sinusoidal force of 0.5 body weight to the force plate data. From the numerical model in a 1-G acceleration field, muscle forces for quadriceps femoris, plantar flexors and glutei increased substantially for one-legged squats with vibration compared to one- or two-legged squats without vibration. Additionally, joint reaction forces for one-legged squats with vibration also increased significantly compared to two-legged squats with or without vibration. Higher muscle forces and joint reaction forces might help to stimulate muscle activation and bone modeling and thus might reduce musculoskeletal deconditioning. These results indicate that the proposed countermeasure might surpass the performance of the current space countermeasures and should be further studied as a method of mitigating musculoskeletal deconditioning.

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

Energy Technology Data Exchange (ETDEWEB)

Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp; Huy Pham, C.; Riera, Marc; Moberg, Daniel R.; Morales, Miguel A.; Knight, Chris; Götz, Andreas W.; Paesani, Francesco

2016-11-21

The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. Several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure are investigated through classical molecular dynamics simulations as a function of temperature. The structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water. Published by AIP Publishing.

Thermodynamics of freezing and melting

DEFF Research Database (Denmark)

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

2016-01-01

phases at a single thermodynamic state point provide the basis for calculating the pressure, density and entropy of fusion as functions of temperature along the melting line, as well as the variation along this line of the reduced crystalline vibrational mean-square displacement (the Lindemann ratio...

Dynamic Model and Vibration Power Flow of a Rigid-Flexible Coupling and Harmonic-Disturbance Exciting System for Flexible Robotic Manipulator with Elastic Joints

Directory of Open Access Journals (Sweden)

Yufei Liu

2015-01-01

Full Text Available This paper investigates the dynamic of a flexible robotic manipulator (FRM which consists of rigid driving base, flexible links, and flexible joints. With considering the motion fluctuations caused by the coupling effect, such as the motor parameters and mechanism inertias, as harmonic disturbances, the system investigated in this paper remains a parametrically excited system. An elastic restraint model of the FRM with elastic joints (FRMEJ is proposed, which considers the elastic properties of the connecting joints between the flexible arm and the driving base, as well as the harmonic disturbances aroused by the electromechanical coupling effect. As a consequence, the FRMEJ accordingly remains a flexible multibody system which conveys the effects of rigid-flexible couple and electromechanical couple. The Lagrangian function and Hamilton’s principle are used to establish the dynamic model of the FRMEJ. Based on the dynamic model proposed, the vibration power flow is introduced to show the vibration energy distribution. Numerical simulations are conducted to investigate the effect of the joint elasticities and the disturbance excitations, and the influences of the structure parameters and motion parameters on the vibration power flow are studied. The results obtained in this paper contribute to the structure design, motion optimization, and vibration control of FRMs.

Lock threshold deterioration induced by antenna vibration and signal coupling effects in hypersonic vehicle carrier tracking system of Ka band

Directory of Open Access Journals (Sweden)

Congying ZHU

2018-04-01

Full Text Available The envelope of a hypersonic vehicle is affected by severe fluctuating pressure, which causes the airborne antenna to vibrate slightly. This vibration mixes with the transmitted signals and thus introduces additional multiplicative phase noise. Antenna vibration and signal coupling effects as well as their influence on the lock threshold of the hypersonic vehicle carrier tracking system of the Ka band are investigated in this study. A vibration model is initially established to obtain phase noise in consideration of the inherent relationship between vibration displacement and electromagnetic wavelength. An analytical model of the Phase-Locked Loop (PLL, which is widely used in carrier tracking systems, is established. The coupling effects on carrier tracking performance are investigated and quantitatively analyzed by imposing the multiplicative phase noise on the PLL model. Simulation results show that the phase noise presents a Gaussian distribution and is similar to vibration displacement variation. A large standard deviation in vibration displacement exerts a significant effect on the lock threshold. A critical standard deviation is observed in the PLL of Binary Phase Shift Keying (BPSK and Quadrature Phase Shift Keying (QPSK signals. The effect on QPSK signals is more severe than that on BPSK signals. The maximum tolerable standard deviations normalized by the wavelength of the carrier are 0.04 and 0.02 for BPSK and QPSK signals, respectively. With these critical standard deviations, lock thresholds are increased from −12 and −4 dB to 3 and −2 dB, respectively. Keywords: Antenna vibration, Carrier tracking performance, Lock threshold, Phase locked loop, Tracking Telemetry and Command (TT&C signals

Influence of delayed excitation on vibrations of turbine blades couple

Directory of Open Access Journals (Sweden)

Půst L.

2013-06-01

Full Text Available In the presented paper, the computational model of the turbine blade couple is investigated with the main attention to the influence two harmonic excitation forces, having the same frequency and amplitude but with moderate delay in time. Time delay between the exciting harmonic forces depends on the revolutions of bladed disk, on the number of blades on a rotating disk and on the number of stator blades. The reduction of resonance vibrations realized by means of dry friction between the shroud blade-heads increases roughly proportional to the difference of stator and rotor blade-numbers and also to the magnitude of dry friction force. From the analysis of blade couple with direct contact it was proved that the increase of friction forces causes decrease of resonance peaks, but the influence of elastic micro-deformations in the contact surfaces (modeled e.g. by the modified Coulomb dry friction law is rather small. Analysis of a blade couple with a friction element shows that the lower number of stator blades has negligible influence on the amplitudes of both blades, but decreases amplitudes of the friction element oscillations. Similarly the increase of friction forces causes a decrease of resonance peaks, but an increase of friction element amplitudes.

An assumed mode method and finite element method investigation of the coupled vibration in a flexible-disk rotor system with lacing wires

Energy Technology Data Exchange (ETDEWEB)

Zhou, Shui-Ting; Huang, Hong-Wu [Hunan University, Changsha (China); Chiu, Yi-Jui; Yu, Guo-Fei [Xiamen University of Technology, Xiamen (China); Yang, Chia-Hao [Taipei Chengshih University of Science and Technology, Taipei (China); Jian, Sheng-Rui [I-Shou University, Kaohsiung (China)

2017-02-15

The Assumed mode method (AMM) and Finite element method (FEM) were used. Their results were compared to investigate the coupled shaft-torsion, disk-transverse, and blade-bending vibrations in a flexible-disk rotor system. The blades were grouped with a spring. The flexible-disk rotor system was divided into three modes of coupled vibrations: Shaft-disk-blade, disk-blade, and blade-blade. Two new modes of coupled vibrations were introduced, namely, lacing wires-blade and lacing wires-disk-blade. The patterns of change of the natural frequencies and mode shapes of the system were discussed. The results showed the following: first, mode shapes and natural frequencies varied, and the results of the AMM and FEM differed; second, numerical calculation results showed three influencing factors on natural frequencies, namely, the lacing wire constant, the lacing wire location, and the flexible disk; lastly, the flexible disk could affect the stability of the system as reflected in the effect of the rotational speed.

Analysis of non-equilibrium phenomena in inductively coupled plasma generators

Energy Technology Data Exchange (ETDEWEB)

Zhang, W.; Panesi, M., E-mail: mpanesi@illinois.edu [University of Illinois at Urbana-Champaign, Urbana, Illinois 61822 (United States); Lani, A. [Von Karman Institute for Fluid Dynamics, Rhode-Saint-Genèse (Belgium)

2016-07-15

This work addresses the modeling of non-equilibrium phenomena in inductively coupled plasma discharges. In the proposed computational model, the electromagnetic induction equation is solved together with the set of Navier-Stokes equations in order to compute the electromagnetic and flow fields, accounting for their mutual interaction. Semi-classical statistical thermodynamics is used to determine the plasma thermodynamic properties, while transport properties are obtained from kinetic principles, with the method of Chapman and Enskog. Particle ambipolar diffusive fluxes are found by solving the Stefan-Maxwell equations with a simple iterative method. Two physico-mathematical formulations are used to model the chemical reaction processes: (1) A Local Thermodynamics Equilibrium (LTE) formulation and (2) a thermo-chemical non-equilibrium (TCNEQ) formulation. In the TCNEQ model, thermal non-equilibrium between the translational energy mode of the gas and the vibrational energy mode of individual molecules is accounted for. The electronic states of the chemical species are assumed in equilibrium with the vibrational temperature, whereas the rotational energy mode is assumed to be equilibrated with translation. Three different physical models are used to account for the coupling of chemistry and energy transfer processes. Numerical simulations obtained with the LTE and TCNEQ formulations are used to characterize the extent of non-equilibrium of the flow inside the Plasmatron facility at the von Karman Institute. Each model was tested using different kinetic mechanisms to assess the sensitivity of the results to variations in the reaction parameters. A comparison of temperatures and composition profiles at the outlet of the torch demonstrates that the flow is in non-equilibrium for operating conditions characterized by pressures below 30 000 Pa, frequency 0.37 MHz, input power 80 kW, and mass flow 8 g/s.

Coupling analysis of energy conversion in multi-mode vibration structural control using a synchronized switch damping method

International Nuclear Information System (INIS)

Ji, Hongli; Qiu, Jinhao; Xia, Pinqi; Inman, Daniel

2012-01-01

Modal coupling is an important issue in the analysis and control of structural systems with multi-degrees of freedom (MDOF). In this paper, modal coupling induced by energy conversion in the structural control of an MDOF system using a synchronized switch damping method is investigated theoretically and validated numerically. In the analysis, it is supposed that the voltage on the piezoelectric actuator is switched at the displacement extrema of a given mode. Two types of coupling in energy conversion are considered. The first is whether the switching action based on one mode induces energy conversion of the other modes. The second is whether the vibration of one mode affects the energy conversion of the other modes. The results indicate that the modal coupling in energy conversion is very complicated. In most cases the switching action based on one mode does induce energy conversion of another mode, but the efficiency depends on the frequency ratio of the two modes. The vibration of one mode affects the energy conversion of another mode only when the frequency ratio of the two modes takes some special values. Discussions are also given on the potential application of the theoretical results in the design of an energy harvesting device. (paper)

Tables of thermodynamic functions for gaseous thorium, uranium, and plutonium oxides

International Nuclear Information System (INIS)

Green, D.W.

1980-03-01

Measured and estimated spectroscopic data for thorium, uranium, and plutonium oxide vapor species have been used with the methods of statistical mechanics to calculate thermodynamic functions. Some inconsistencies between spectroscopic data and some thermodynamic data have been resolved by recalculating ΔH 0 /sub f/ (298.15 0 K) values for the vapor species of these oxides. Evaluation of the uncertainties in data, methods of estimating molecular parameters, and effects of assumptions have been discussed elsewhere. The tables of thermodynamic functions that were reported earlier have been revised principally because the low-frequency vibrational modes of UO 2 and UO 3 have now been measured. These new empirical data resulted in changes in the electronic contributions to the calculated thermodynamic functions of UO 2 and the estimated vibrational contributions for PuO 2 . In addition, some minor changes have been made in the methods of calculation of the electronic contributions for all molecules

Nuclear-Mechanical Coupling: Small Amplitude Mechanical Vibrations and High Amplitude Power Oscillations in Nuclear Reactors

International Nuclear Information System (INIS)

Suarez Antola, R.

2008-11-01

The cores of nuclear reactors, including its structural parts and cooling fluids, are complex mechanical systems able to vibrate in a set of normal modes and frequencies, if suitable perturbed. The cyclic variations in the strain state of the core materials may produce changes in density. Changes in density modify the reactivity. Changes in reactivity modify thermal power. Modifications in thermal power produce variations in temperature fields. Variations in temperature produce variations in strain due to thermal-elastic effects. If the variation of the temperature field is fast enough and if the Doppler Effect and other stabilizing prompt effects in the fuel are weak enough, a fast oscillatory instability could be produced, coupled with mechanical vibrations of small amplitude. A recently constructed, simple mathematical model of nuclear reactor kinetics, that improves the one due to A.S. Thompson, is reviewed. It was constructed in order to study, in a first approximation, the stability of the reactor: a nonlinear nuclear-thermal oscillator (that corresponds to reactor point kinetics with thermal-elastic feedback and with frozen delayed neutron effects) is coupled nonlinearly with a linear mechanical-thermal oscillator (that corresponds to the first normal mode of mechanical vibrations excited by thermo-elastic effects). This mathematical model is studied here from the standpoint of mechanical vibrations. It is shown how, under certain conditions, a suitable mechanical perturbation could elicit fast and growing oscillatory instabilities in the reactor power. Applying the asymptotic method due to Krylov, Bogoliubov and Mitropolsky, analytical formulae that may be used in the calculation of the time varying amplitude and phase of the mechanical oscillations are given, as functions of the mechanical, thermal and nuclear parameters of the reactor. The consequences for the mechanical integrity of the reactor are assessed. Some conditions, mainly, but not exclusively

The pressure dependence of structural, electronic, mechanical, vibrational, and thermodynamic properties of palladium-based Heusler alloys

Energy Technology Data Exchange (ETDEWEB)

Coban, Cansu [Balikesir Univ. (Turkey). Dept. of Physics

2017-07-01

The pressure dependent behaviour of the structural, electronic, mechanical, vibrational, and thermodynamic properties of Pd{sub 2}TiX (X=Ga, In) Heusler alloys was investigated by ab initio calculations. The lattice constant, the bulk modulus and its first pressure derivative, the electronic band structure and the density of states (DOS), mechanical properties such as elastic constants, anisotropy factor, Young's modulus, etc., the phonon dispersion curves and phonon DOS, entropy, heat capacity, and free energy were obtained under pressure. It was determined that the calculated lattice parameters are in good agreement with the literature, the elastic constants obey the stability criterion, and the phonon dispersion curves have no negative frequency which shows that the compounds are stable. The band structures at 0, 50, and 70 GPa showed valence instability at the L point which explains the superconductivity in Pd{sub 2}TiX (X=Ga, In).

Ideal gas thermodynamic properties for the phenyl, phenoxy, and o-biphenyl radicals

Science.gov (United States)

Burcat, A.; Zeleznik, F. J.; Mcbride, B. J.

1985-01-01

Ideal gas thermodynamic properties of the phenyl and o-biphenyl radicals, their deuterated analogs and the phenoxy radical were calculated to 5000 K using estimated vibrational frequencies and structures. The ideal gas thermodynamic properties of benzene, biphenyl, their deuterated analogs and phenyl were also calculated.

A tightly coupled non-equilibrium model for inductively coupled radio-frequency plasmas

International Nuclear Information System (INIS)

Munafò, A.; Alfuhaid, S. A.; Panesi, M.; Cambier, J.-L.

2015-01-01

The objective of the present work is the development of a tightly coupled magneto-hydrodynamic model for inductively coupled radio-frequency plasmas. Non Local Thermodynamic Equilibrium (NLTE) effects are described based on a hybrid State-to-State approach. A multi-temperature formulation is used to account for thermal non-equilibrium between translation of heavy-particles and vibration of molecules. Excited electronic states of atoms are instead treated as separate pseudo-species, allowing for non-Boltzmann distributions of their populations. Free-electrons are assumed Maxwellian at their own temperature. The governing equations for the electro-magnetic field and the gas properties (e.g., chemical composition and temperatures) are written as a coupled system of time-dependent conservation laws. Steady-state solutions are obtained by means of an implicit Finite Volume method. The results obtained in both LTE and NLTE conditions over a broad spectrum of operating conditions demonstrate the robustness of the proposed coupled numerical method. The analysis of chemical composition and temperature distributions along the torch radius shows that: (i) the use of the LTE assumption may lead to an inaccurate prediction of the thermo-chemical state of the gas, and (ii) non-equilibrium phenomena play a significant role close the walls, due to the combined effects of Ohmic heating and macroscopic gradients

Thermodynamic Calculations for Systems Biocatalysis

DEFF Research Database (Denmark)

Abu, Rohana; Gundersen, Maria T.; Woodley, John M.

2015-01-01

the transamination of a pro-chiral ketone into a chiral amine (interesting in many pharmaceutical applications). Here, the products are often less energetically stable than the reactants, meaning that the reaction may be thermodynamically unfavourable. As in nature, such thermodynamically-challenged reactions can...... on the basis of kinetics. However, many of the most interesting non-natural chemical reactions which could potentially be catalysed by enzymes, are thermodynamically unfavourable and are thus limited by the equilibrium position of the reaction. A good example is the enzyme ω-transaminase, which catalyses...... be altered by coupling with other reactions. For instance, in the case of ω-transaminase, such a coupling could be with alanine dehydrogenase. Herein, the aim of this work is to identify thermodynamic bottlenecks within a multi-enzyme process, using group contribution method to calculate the Gibbs free...

Dynamic interaction of monowheel inclined vehicle-vibration platform coupled system with quadratic and cubic nonlinearities

Science.gov (United States)

Zhou, Shihua; Song, Guiqiu; Sun, Maojun; Ren, Zhaohui; Wen, Bangchun

2018-01-01

In order to analyze the nonlinear dynamics and stability of a novel design for the monowheel inclined vehicle-vibration platform coupled system (MIV-VPCS) with intermediate nonlinearity support subjected to a harmonic excitation, a multi-degree of freedom lumped parameter dynamic model taking into account the dynamic interaction of the MIV-VPCS with quadratic and cubic nonlinearities is presented. The dynamical equations of the coupled system are derived by applying the displacement relationship, interaction force relationship at the contact position and Lagrange's equation, which are further discretized into a set of nonlinear ordinary differential equations with coupled terms by Galerkin's truncation. Based on the mathematical model, the coupled multi-body nonlinear dynamics of the vibration system is investigated by numerical method, and the parameters influences of excitation amplitude, mass ratio and inclined angle on the dynamic characteristics are precisely analyzed and discussed by bifurcation diagram, Largest Lyapunov exponent and 3-D frequency spectrum. Depending on different ranges of system parameters, the results show that the different motions and jump discontinuity appear, and the coupled system enters into chaotic behavior through different routes (period-doubling bifurcation, inverse period-doubling bifurcation, saddle-node bifurcation and Hopf bifurcation), which are strongly attributed to the dynamic interaction of the MIV-VPCS. The decreasing excitation amplitude and inclined angle could reduce the higher order bifurcations, and effectively control the complicated nonlinear dynamic behaviors under the perturbation of low rotational speed. The first bifurcation and chaotic motion occur at lower value of inclined angle, and the chaotic behavior lasts for larger intervals with higher rotational speed. The investigation results could provide a better understanding of the nonlinear dynamic behaviors for the dynamic interaction of the MIV-VPCS.

Vibration control in smart coupled beams subjected to pulse excitations

Science.gov (United States)

Pisarski, Dominik; Bajer, Czesław I.; Dyniewicz, Bartłomiej; Bajkowski, Jacek M.

2016-10-01

In this paper, a control method to stabilize the vibration of adjacent structures is presented. The control is realized by changes of the stiffness parameters of the structure's couplers. A pulse excitation applied to the coupled adjacent beams is imposed as the kinematic excitation. For such a representation, the designed control law provides the best rate of energy dissipation. By means of a stability analysis, the performance in different structural settings is studied. The efficiency of the proposed strategy is examined via numerical simulations. In terms of the assumed energy metric, the controlled structure outperforms its passively damped equivalent by over 50 percent. The functionality of the proposed control strategy should attract the attention of practising engineers who seek solutions to upgrade existing damping systems.

Black hole thermodynamics, conformal couplings, and R{sup 2} terms

Energy Technology Data Exchange (ETDEWEB)

Chernicoff, Mariano [Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México,A.P. 70-542, México D.F. 04510 (Mexico); Galante, Mario [Departamento de Física, Universidad de Buenos Aires and IFIBA-CONICET,Ciudad Universitaria, pabellón 1 (1428) Buenos Aires (Argentina); Van Swidenderen Institute for Particle Physics and Gravity, University of Groningen,Nijenborgh 4, 9747 AG Groningen (Netherlands); Giribet, Gaston [Departamento de Física, Universidad de Buenos Aires and IFIBA-CONICET,Ciudad Universitaria, pabellón 1 (1428) Buenos Aires (Argentina); Université Libre de Bruxelles and International Solvay Institutes,Campus Plaine C.P. 231 B-1050, Bruxelles (Belgium); Instituto de Física, Pontificia Universidad Católica de Valparaíso,Casilla 4950, Valparaíso (Chile); Goya, Andres; Leoni, Matias [Departamento de Física, Universidad de Buenos Aires and IFIBA-CONICET,Ciudad Universitaria, pabellón 1 (1428) Buenos Aires (Argentina); Oliva, Julio [Departamento de Física, Universidad de Concepción,Casilla 160-C, Concepción (Chile); Perez-Nadal, Guillem [Departamento de Física, Universidad de Buenos Aires and IFIBA-CONICET,Ciudad Universitaria, pabellón 1 (1428) Buenos Aires (Argentina)

2016-06-27

Lovelock theory provides a tractable model of higher-curvature gravity in which several questions can be studied analytically. This is the reason why, in the last years, this theory has become the favorite arena to study the effects of higher-curvature terms in the context of AdS/CFT correspondence. Lovelock theory also admits extensions that permit to accommodate matter coupled to gravity in a non-minimal way. In this setup, problems such as the backreaction of matter on the black hole geometry can also be solved exactly. In this paper, we study the thermodynamics of black holes in theories of gravity of this type, which include both higher-curvature terms, U(1) gauge fields, and conformal couplings with matter fields in D dimensions. These charged black hole solutions exhibit a backreacting scalar field configuration that is regular everywhere outside and on the horizon, and may exist both in asymptotically flat and asymptotically Anti-de Sitter (AdS) spaces. We work out explicitly the boundary action for this theory, which renders the variational problem well-posed and suffices to regularize the Euclidean action in AdS. We also discuss several interrelated properties of the theory, such as its duality symmetry under field redefinition and how it acts on black holes and gravitational wave solutions.

Vibrational spectra and thermodynamics of biomolecule: 5-chlorocytosine

Czech Academy of Sciences Publication Activity Database

Rastori, V. K.; Palafox, M. A.; Lang, Kamil; Singhal, S.K.; Soni, R.K.; Sharma, R.

2006-01-01

Roč. 44, č. 9 (2006), s. 653-660 ISSN 0019-5596 Institutional research plan: CEZ:AV0Z40320502 Keywords : vibrational spectra * 5-chlorocytosine * laser Raman spectra Subject RIV: CA - Inorganic Chemistry Impact factor: 0.380, year: 2006

Analytical Kinematics and Coupled Vibrations Analysis of Mechanical System Operated by Solar Array Drive Assembly

Science.gov (United States)

Sattar, M.; Wei, C.; Jalali, A.; Sattar, R.

2017-07-01

To address the impact of solar array (SA) anomalies and vibrations on performance of precision space-based operations, it is important to complete its accurate jitter analysis. This work provides mathematical modelling scheme to approximate kinematics and coupled micro disturbance dynamics of rigid load supported and operated by solar array drive assembly (SADA). SADA employed in analysis provides a step wave excitation torque to activate the system. Analytical investigations into kinematics is accomplished by using generalized linear and Euler angle coordinates, applying multi-body dynamics concepts and transformations principles. Theoretical model is extended, to develop equations of motion (EoM), through energy method (Lagrange equation). The main emphasis is to research coupled frequency response by determining energies dissipated and observing dynamic behaviour of internal vibratory systems of SADA. The disturbance model captures discrete active harmonics of SADA, natural modes and vibration amplifications caused by interactions between active harmonics and structural modes of mechanical assembly. The proposed methodology can help to predict true micro disturbance nature of SADA operating rigid load. Moreover, performance outputs may be compared against actual mission requirements to assess precise spacecraft controller design to meet next space generation stringent accuracy goals.

Vibration-Induced Errors in MEMS Tuning Fork Gyroscopes with Imbalance.

Science.gov (United States)

Fang, Xiang; Dong, Linxi; Zhao, Wen-Sheng; Yan, Haixia; Teh, Kwok Siong; Wang, Gaofeng

2018-05-29

This paper discusses the vibration-induced error in non-ideal MEMS tuning fork gyroscopes (TFGs). Ideal TFGs which are thought to be immune to vibrations do not exist, and imbalance between two gyros of TFGs is an inevitable phenomenon. Three types of fabrication imperfections (i.e., stiffness imbalance, mass imbalance, and damping imbalance) are studied, considering different imbalance radios. We focus on the coupling types of two gyros of TFGs in both drive and sense directions, and the vibration sensitivities of four TFG designs with imbalance are simulated and compared. It is found that non-ideal TFGs with two gyros coupled both in drive and sense directions (type CC TFGs) are the most insensitive to vibrations with frequencies close to the TFG operating frequencies. However, sense-axis vibrations with in-phase resonant frequencies of a coupled gyros system result in severe error outputs to TFGs with two gyros coupled in the sense direction, which is mainly attributed to the sense capacitance nonlinearity. With increasing stiffness coupled ratio of the coupled gyros system, the sensitivity to vibrations with operating frequencies is cut down, yet sensitivity to vibrations with in-phase frequencies is amplified.

Vibrational and Thermal Properties of Oxyanionic Crystals

Science.gov (United States)

Korabel'nikov, D. V.

2018-03-01

The vibrational and thermal properties of dolomite and alkali chlorates and perchlorates were studied in the gradient approximation of density functional theory using the method of a linear combination of atomic orbitals (LCAO). Long-wave vibration frequencies, IR and Raman spectra, and mode Gruneisen parameters were calculated. Equation-of-state parameters, thermodynamic potentials, entropy, heat capacity, and thermal expansion coefficient were also determined. The thermal expansion coefficient of dolomite was established to be much lower than for chlorates and perchlorates. The temperature dependence of the heat capacity at T > 200 K was shown to be generally governed by intramolecular vibrations.

Synchronization of Two Non-Identical Coupled Exciters in a Non-Resonant Vibrating System of Linear Motion. Part II: Numeric Analysis

Directory of Open Access Journals (Sweden)

Chunyu Zhao

2009-01-01

Full Text Available The paper focuses on the quantitative analysis of the coupling dynamic characteristics of two non-identical exciters in a non-resonant vibrating system. The load torque of each motor consists of three items, including the torque of sine effect of phase angles, that of coupling sine effect and that of coupling cosine effect. The torque of frequency capture results from the torque of coupling cosine effect, which is equal to the product of the coupling kinetic energy, the coefficient of coupling cosine effect, and the sine of phase difference of two exciters. The motions of the system excited by two exciters in the same direction make phase difference close to π and that in opposite directions makes phase difference close to 0. Numerical results show that synchronous operation is stable when the dimensionless relative moments of inertia of two exciters are greater than zero and four times of their product is greater than the square of their coefficient of coupling cosine effect. The stability of the synchronous operation is only dependent on the structural parameters of the system, such as the mass ratios of two exciters to the vibrating system, and the ratio of the distance between an exciter and the centroid of the system to the equivalent radius of the system about its centroid.

Importance of van der Waals interaction on structural, vibrational, and thermodynamic properties of NaCl

Science.gov (United States)

Marcondes, Michel L.; Wentzcovitch, Renata M.; Assali, Lucy V. C.

2018-05-01

Thermal equations of state (EOS) are essential in several scientific domains. However, experimental determination of EOS parameters may be limited at extreme conditions, therefore, ab initio calculations have become an important method to obtain them. Density functional theory (DFT) and its extensions with various degrees of approximations for the exchange and correlation (XC) energy is the method of choice, but large errors in the EOS parameters are still common. The alkali halides have been problematic from the onset of this field and the quest for appropriate DFT functionals for such ionic and relatively weakly bonded systems has remained an active topic of research. Here we use DFT + van der Waals functionals to calculate vibrational properties, thermal EOS, thermodynamic properties, and the B1 to B2 phase boundary of NaCl with high precision. Our results reveal a remarkable improvement over the performance of standard local density approximation and generalized gradient approximation functionals for all these properties and phase transition boundary, as well as great sensitivity of anharmonic effects on the choice of XC functional.

A Tightly Coupled Non-Equilibrium Magneto-Hydrodynamic Model for Inductively Coupled RF Plasmas

Science.gov (United States)

2016-02-29

development a tightly coupled magneto-hydrodynamic model for Inductively Coupled Radio- Frequency (RF) Plasmas. Non Local Thermodynamic Equilibrium (NLTE...for Inductively Coupled Radio-Frequency (RF) Plasmas. Non Local Thermodynamic Equilibrium (NLTE) effects are described based on a hybrid State-to-State...Inductively Coupled Plasma (ICP) torches have wide range of possible applications which include deposition of metal coatings, synthesis of ultra-fine powders

Solvent isotope effects upon the thermodynamics of some transition-metal redox couples in aqueous media

International Nuclear Information System (INIS)

Weaver, M.J.; Nettles, S.M.

1980-01-01

The effects of substituting D 2 O for H 2 O as solvent upon the formal potentials of a number of transition-metal redox couples containing aquo, ammine, and simple chelating ligands have been investigated with the intention of evaluating the importance of specific solvation factors in the thermodynamics of such couples. The solvent liquid junction formed between H 2 O and D 2 O was shown to have a negligible effect on the measured formal potentials. Substantial solvent isotope effects were observed for a number of these systems, particularly for couples containing aquo ligands. The effects of separately deuterating the ligands and the surrounding solvent were investigated for some ammine couples. Possible origins of the solvent isotope effects are discussed in terms of changes in metal-ligand and ligand-solvent interactions. It is tentatively concluded that the latter influence provides the predominant contribution to the observed effects for aquo couples arising from increases in the extent of hydrogen bonding between the aquo ligands and surrounding solvent when D 2 O replaces H 2 O. The implications of these results in unraveling the solvent isotope effects upon the kinetics of simple redox reactions are also considered

Modeling and experimental verification of doubly nonlinear magnet-coupled piezoelectric energy harvesting from ambient vibration

International Nuclear Information System (INIS)

Zhou, Shengxi; Cao, Junyi; Wang, Wei; Liu, Shengsheng; Lin, Jing

2015-01-01

This paper presents a nonlinear doubly magnet-coupled energy harvesting system (DMEHS) which could exhibit co-bistable and monostable dynamic characteristics. Its various characteristic responses induced by the magnetic force can be conveniently obtained using the adjustable horizontal distance between two coupled harvesters in the DMEHS. In the case of appropriate relative positions, the DMEHS appears in a co-bistable structure which is different from the traditional bistable structure. Additionally, both the inclination angle of endmost magnets and the displacement perpendicular to the vibration direction are taken into account to calculate the nonlinear magnetic force in the nonlinear electromechanical equations. The numerical investigations show good agreement with experimental results with respect to the output voltage response. Each harvester without magnetic coupling is tested independently to compare with the DMEHS. Both numerical and experimental results also demonstrate the frequency bandwidth and performance enhancements by changing the horizontal distance between the two coupled harvesters. (paper)

On equivalence of high temperature series expansion and coupling parameter series expansion in thermodynamic perturbation theory of fluids

International Nuclear Information System (INIS)

Sai Venkata Ramana, A.

2014-01-01

The coupling parameter series expansion and the high temperature series expansion in the thermodynamic perturbation theory of fluids are shown to be equivalent if the interaction potential is pairwise additive. As a consequence, for the class of fluids with the potential having a hardcore repulsion, if the hard-sphere fluid is chosen as reference system, the terms of coupling parameter series expansion for radial distribution function, direct correlation function, and Helmholtz free energy follow a scaling law with temperature. The scaling law is confirmed by application to square-well fluids

On the mechanism of high-temperature superconductivity in hydrogen sulfide at 200 GPa: Transition into superconducting anti-adiabatic state in coupling to H-vibrations

Directory of Open Access Journals (Sweden)

Pavol Baňacký

Full Text Available It has been shown that the adiabatic electronic structure of the superconducting phase of sulfur hydride at 200 GPa is unstable toward the vibration motion of H-atoms. A theoretical study indicates that in coupling to H-vibrations, the system undergoes a transition from adiabatic into a stabilized anti-adiabatic multi-gap superconducting state at a temperature that can reach 203 K. Keywords: Superconductivity of sulfur hydride, Electron–phonon coupling in superconductors, Anti-adiabatic theory of superconductivity

Numerical simulation of an elementary Vortex-Induced-Vibration problem by using fully-coupled fluid solid system computation

Directory of Open Access Journals (Sweden)

M Pomarède

2016-09-01

Full Text Available Numerical simulation of Vortex-Induced-Vibrations (VIV of a rigid circular elastically-mounted cylinder submitted to a fluid cross-flow has been extensively studied over the past decades, both experimentally and numerically, because of its theoretical and practical interest for understanding Flow-Induced-Vibrations (FIV problems. In this context, the present article aims to expose a numerical study based on fully-coupled fluid-solid computations compared to previously published work [34], [36]. The computational procedure relies on a partitioned method ensuring the coupling between fluid and structure solvers. The fluid solver involves a moving mesh formulation for simulation of the fluid structure interface motion. Energy exchanges between fluid and solid models are ensured through convenient numerical schemes. The present study is devoted to a low Reynolds number configuration. Cylinder motion magnitude, hydrodynamic forces, oscillation frequency and fluid vortex shedding modes are investigated and the “lock-in” phenomenon is reproduced numerically. These numerical results are proposed for code validation purposes before investigating larger industrial applications such as configurations involving tube arrays under cross-flows [4].

Phase-field simulation of solidification in multicomponent alloys coupled with thermodynamic and diffusion mobility databases

International Nuclear Information System (INIS)

Zhang Ruijie; Jing Tao; Jie Wanqi; Liu Baicheng

2006-01-01

To simulate quantitatively the microstructural evolution in the solidification process of multicomponent alloys, we extend the phase-field model for binary alloys to multicomponent alloys with consideration of the solute interactions between different species. These interactions have a great influence not only on the phase equilibria but also on the solute diffusion behaviors. In the model, the interface region is assumed to be a mixture of solid and liquid with the same chemical potential, but with different compositions. The simulation presented is coupled with thermodynamic and diffusion mobility databases, which can accurately predict the phase equilibria and the solute diffusion transportation in the whole system. The phase equilibria in the interface and other thermodynamic quantities are obtained using Thermo-Calc through the TQ interface. As an example, two-dimensional computations for the dendritic growth in Al-Cu-Mg ternary alloy are performed. The quantitative solute distributions and diffusion matrix are obtained in both solid and liquid phases

Extended Thermodynamics of Rarefied Polyatomic Gases: 15-Field Theory Incorporating Relaxation Processes of Molecular Rotation and Vibration

Directory of Open Access Journals (Sweden)

Takashi Arima

2018-04-01

Full Text Available After summarizing the present status of Rational Extended Thermodynamics (RET of gases, which is an endeavor to generalize the Navier–Stokes and Fourier (NSF theory of viscous heat-conducting fluids, we develop the molecular RET theory of rarefied polyatomic gases with 15 independent fields. The theory is justified, at mesoscopic level, by a generalized Boltzmann equation in which the distribution function depends on two internal variables that take into account the energy exchange among the different molecular modes of a gas, that is, translational, rotational, and vibrational modes. By adopting the generalized Bhatnagar, Gross and Krook (BGK-type collision term, we derive explicitly the closed system of field equations with the use of the Maximum Entropy Principle (MEP. The NSF theory is derived from the RET theory as a limiting case of small relaxation times via the Maxwellian iteration. The relaxation times introduced in the theory are shown to be related to the shear and bulk viscosities and heat conductivity.

Entropy, related thermodynamic properties, and structure of methylisocyanate

International Nuclear Information System (INIS)

Davis, Phil S.; Kilpatrick, John E.

2013-01-01

Highlights: ► The thermodynamic properties of methylisocyanate have been determined by isothermal calorimetry from 15 to 298.15 K. ► The third law entropy has been compared with the entropy calculated by statistical thermodynamics. ► The comparisons are consistent with selected proposed molecular structures and vibrational frequencies. -- Abstract: The entropy and related thermodynamic properties of methylisocyanate, CH 3 NCO, have been determined by isothermal calorimetry. The entropy in the ideal gas state at 298.15 K and 1 atmosphere is S m o = 284.3 ± 0.6 J/K · mol. Other thermodynamic properties determined include: the heat capacity from 15 to 300 K, the temperature of fusion (T fus = 178.461 ± 0.024 K), the enthalpy of fusion (ΔH fus = 7455.2 ± 14.0 J/mol), the enthalpy of vaporization at 298.15 K (ΔH vap = 28768 ± 54 J/mol), and the vapor pressure from fusion to 300 K. Using statistical thermodynamics, the entropy in this same state has been calculated for various assumed structures for methylisocyante which have been proposed based on several spectroscopic and ab initio results. Comparisons between the experimental and calculated entropy have led to the following conclusions concerning historical differences among problematic structural properties: (1) The CNC/CNO angles can have the paired values of 140/180° or 135/173° respectively. It is not possible to distinguish between the two by this thermodynamic analysis. (2) The methyl group functions as a free rotor or near free rotor against the NCO rigid frame. The barrier to internal rotation is less than 2100 J/mol. (3) The CNC vibrational bending frequency is consistent with the more recently observed assignments at 165 and 172 cm −1 with some degree of anharmonicity or with a pure harmonic at about 158 cm −1

On the mechanical vibrator-earth contact geometry and its dynamics

NARCIS (Netherlands)

Noorlandt, R.P.; Drijkoningen, G.G.

2016-01-01

The geometry of the contact between a vibrator and the earth underneath influences the dynamics of the vibrator. Although a vibrator might appear to be well-coupled with the earth on a macroscale, perfect coupling certainly does not occur on the microscale. With the aid of contact mechanical

Non-Equilibrium Thermodynamics of Self-Replicating Protocells

DEFF Research Database (Denmark)

Fellermann, Harold; Corominas-Murtra, Bernat; Hansen, Per Lyngs

2018-01-01

We provide a non-equilibrium thermodynamic description of the life-cycle of a droplet based, chemically feasible, system of protocells. By coupling the protocells metabolic kinetics with its thermodynamics, we demonstrate how the system can be driven out of equilibrium to ensure protocell growth...... and replication. This coupling allows us to derive the equations of evolution and to rigorously demonstrate how growth and replication life-cycle can be understood as a non-equilibrium thermodynamic cycle. The process does not appeal to genetic information or inheritance, and is based only on non......-equilibrium physics considerations. Our non-equilibrium thermodynamic description of simple, yet realistic, processes of protocell growth and replication, represents an advance in our physical understanding of a central biological phenomenon both in connection to the origin of life and for modern biology....

Formulation based on artificial neural network of thermodynamic properties of ozone friendly refrigerant/absorbent couples

International Nuclear Information System (INIS)

Soezen, Adnan; Arcaklioglu, Erol; Oezalp, Mehmet

2005-01-01

This paper presents a new approach based on artificial neural networks (ANNs) to determine the properties of liquid and two phase boiling and condensing of two alternative refrigerant/absorbent couples (methanol/LiBr and methanol/LiCl). These couples do not cause ozone depletion and use in the absorption thermal systems (ATSs). ANNs are able to learn the key information patterns within multidimensional information domain. ANNs operate such as a 'black box' model, requiring no detailed information about the system. On the other hand, they learn the relationship between the input and the output. In order to train the neural network, limited experimental measurements were used as training data and test data. In this study, in input layer, there are temperatures in the range of 298-498 K, pressures (0.1-40 MPa) and concentrations of 2%, 7%, 12% of the couples; specific volume is in output layer. The back-propagation learning algorithm with three different variants, namely scaled conjugate gradient (SCG), Pola-Ribiere conjugate gradient (CGP), and Levenberg-Marquardt (LM), and logistic sigmoid transfer function were used in the network so that the best approach can find. The most suitable algorithm and neuron number in the hidden layer are found as SCG with 8 neurons. For this number level, after the training, it is found that maximum error is less than 3%, average error is about 1% and R 2 value are 99.999%. As seen from the results obtained the thermodynamic equations for each pair by using the weights of network have been obviously predicted within acceptable errors. This paper shows that values predicted with ANN can be used to define the thermodynamic properties instead of approximate and complex analytic equations

The Thermodynamic Machinery of Life

CERN Document Server

Kurzynski, Michal

2006-01-01

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

Balancing Vibrations at Harmonic Frequencies by Injecting Harmonic Balancing Signals into the Armature of a Linear Motor/Alternator Coupled to a Stirling Machine

Science.gov (United States)

Holliday, Ezekiel S. (Inventor)

2014-01-01

Vibrations at harmonic frequencies are reduced by injecting harmonic balancing signals into the armature of a linear motor/alternator coupled to a Stirling machine. The vibrations are sensed to provide a signal representing the mechanical vibrations. A harmonic balancing signal is generated for selected harmonics of the operating frequency by processing the sensed vibration signal with adaptive filter algorithms of adaptive filters for each harmonic. Reference inputs for each harmonic are applied to the adaptive filter algorithms at the frequency of the selected harmonic. The harmonic balancing signals for all of the harmonics are summed with a principal control signal. The harmonic balancing signals modify the principal electrical drive voltage and drive the motor/alternator with a drive voltage component in opposition to the vibration at each harmonic.

Structural Design Optimization On Thermally Induced Vibration

International Nuclear Information System (INIS)

Gu, Yuanxian; Chen, Biaosong; Zhang, Hongwu; Zhao, Guozhong

2002-01-01

The numerical method of design optimization for structural thermally induced vibration is originally studied in this paper and implemented in application software JIFEX. The direct and adjoint methods of sensitivity analysis for thermal induced vibration coupled with both linear and nonlinear transient heat conduction is firstly proposed. Based on the finite element method, the structural linear dynamics is treated simultaneously with coupled linear and nonlinear transient heat structural linear dynamics is treated simultaneously with coupled linear and nonlinear transient heat conduction. In the thermal analysis model, the nonlinear heat conduction considered is result from the radiation and temperature-dependent materials. The sensitivity analysis of transient linear and nonlinear heat conduction is performed with the precise time integration method. And then, the sensitivity analysis of structural transient dynamics is performed by the Newmark method. Both the direct method and the adjoint method are employed to derive the sensitivity equations of thermal vibration, and there are two adjoint vectors of structure and heat conduction respectively. The coupling effect of heat conduction on thermal vibration in the sensitivity analysis is particularly investigated. With coupling sensitivity analysis, the optimization model is constructed and solved by the sequential linear programming or sequential quadratic programming algorithm. The methods proposed have been implemented in the application software JIFEX of structural design optimization, and numerical examples are given to illustrate the methods and usage of structural design optimization on thermally induced vibration

Mode-selective vibrational modulation of charge transport in organic electronic devices

KAUST Repository

Bakulin, Artem A.

2015-08-06

The soft character of organic materials leads to strong coupling between molecular, nuclear and electronic dynamics. This coupling opens the way to influence charge transport in organic electronic devices by exciting molecular vibrational motions. However, despite encouraging theoretical predictions, experimental realization of such approach has remained elusive. Here we demonstrate experimentally that photoconductivity in a model organic optoelectronic device can be modulated by the selective excitation of molecular vibrations. Using an ultrafast infrared laser source to create a coherent superposition of vibrational motions in a pentacene/C60 photoresistor, we observe that excitation of certain modes in the 1,500–1,700 cm−1 region leads to photocurrent enhancement. Excited vibrations affect predominantly trapped carriers. The effect depends on the nature of the vibration and its mode-specific character can be well described by the vibrational modulation of intermolecular electronic couplings. This presents a new tool for studying electron–phonon coupling and charge dynamics in (bio)molecular materials.

Mode-selective vibrational modulation of charge transport in organic electronic devices

KAUST Repository

Bakulin, Artem A.; Lovrincic, Robert; Yu, Xi; Selig, Oleg; Bakker, Huib J.; Rezus, Yves L. A.; Nayak, Pabitra K.; Fonari, Alexandr; Coropceanu, Veaceslav; Bredas, Jean-Luc; Cahen, David

2015-01-01

The soft character of organic materials leads to strong coupling between molecular, nuclear and electronic dynamics. This coupling opens the way to influence charge transport in organic electronic devices by exciting molecular vibrational motions. However, despite encouraging theoretical predictions, experimental realization of such approach has remained elusive. Here we demonstrate experimentally that photoconductivity in a model organic optoelectronic device can be modulated by the selective excitation of molecular vibrations. Using an ultrafast infrared laser source to create a coherent superposition of vibrational motions in a pentacene/C60 photoresistor, we observe that excitation of certain modes in the 1,500–1,700 cm−1 region leads to photocurrent enhancement. Excited vibrations affect predominantly trapped carriers. The effect depends on the nature of the vibration and its mode-specific character can be well described by the vibrational modulation of intermolecular electronic couplings. This presents a new tool for studying electron–phonon coupling and charge dynamics in (bio)molecular materials.

Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment.

Science.gov (United States)

Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Puzzarini, Cristina

2013-03-12

A state-of-the-art computational strategy for the evaluation of accurate molecular structures as well as thermodynamic and spectroscopic properties along with the direct simulation of infrared (IR) and Raman spectra is established, validated (on the basis of the experimental data available for the Ip glycine conformer) and then used to provide a reliable and accurate characterization of the elusive IVn/gtt and IIIp/tct glycine conformers. The integrated theoretical model proposed is based on accurate post-Hartree-Fock computations (involving composite schemes) of energies, structures, properties, and harmonic force fields coupled to DFT corrections for the proper inclusion of vibrational effects at an anharmonic level (as provided by general second-order perturbative approach). It is shown that the approach presented here allows the evaluation of structural, thermodynamic, and spectroscopic properties with an overall accuracy of about, or better than, 0.001 Å, 20 MHz, 1 kJ·mol(-1), and 10 cm(-1) for bond distances, rotational constants, conformational enthalpies, and vibrational frequencies, respectively. The high accuracy of the computational results allows one to support and complement experimental studies, thus providing (i) an unequivocal identification of several conformers concomitantly present in the experimental mixture and (ii) data not available or difficult to experimentally derive.

Static and free-vibration analyses of cracks in thin-shell structures based on an isogeometric-meshfree coupling approach

Science.gov (United States)

Nguyen-Thanh, Nhon; Li, Weidong; Zhou, Kun

2018-03-01

This paper develops a coupling approach which integrates the meshfree method and isogeometric analysis (IGA) for static and free-vibration analyses of cracks in thin-shell structures. In this approach, the domain surrounding the cracks is represented by the meshfree method while the rest domain is meshed by IGA. The present approach is capable of preserving geometry exactness and high continuity of IGA. The local refinement is achieved by adding the nodes along the background cells in the meshfree domain. Moreover, the equivalent domain integral technique for three-dimensional problems is derived from the additional Kirchhoff-Love theory to compute the J-integral for the thin-shell model. The proposed approach is able to address the problems involving through-the-thickness cracks without using additional rotational degrees of freedom, which facilitates the enrichment strategy for crack tips. The crack tip enrichment effects and the stress distribution and displacements around the crack tips are investigated. Free vibrations of cracks in thin shells are also analyzed. Numerical examples are presented to demonstrate the accuracy and computational efficiency of the coupling approach.

A Vibration Control Method for the Flexible Arm Based on Energy Migration

Directory of Open Access Journals (Sweden)

Yushu Bian

2015-01-01

Full Text Available A vibration control method based on energy migration is proposed to decrease vibration response of the flexible arm undergoing rigid motion. A type of vibration absorber is suggested and gives rise to the inertial coupling between the modes of the flexible arm and the absorber. By analyzing 1 : 2 internal resonance, it is proved that the internal resonance can be successfully created and the exchange of vibration energy is existent. Due to the inertial coupling, the damping enhancement effect is revealed. Via the inertial coupling, vibration energy of the flexible arm can be dissipated by not only the damping of the vibration absorber but also its own enhanced damping, thereby effectively decreasing vibration. Through numerical simulations and analyses, it is proven that this method is feasible in controlling nonlinear vibration of the flexible arm undergoing rigid motion.

Coherent vibrational dynamics

CERN Document Server

Lanzani, Guglielmo; De Silvestri, Sandro

2007-01-01

Vibrational spectroscopy is a powerful investigation tool for a wide class of materials covering diverse areas in physics, chemistry and biology. The continuous development in the laser field regarding ultrashort pulse generation has led to the possibility of producing light pulses that can follow vibrational motion coupled to the electronic transitions in molecules and solids in real time. Aimed at researchers and graduate students using vibrational spectroscopy, this book provides both introductory chapters as well as more advanced contents reporting on recent progress. It also provides a good starting point for scientists seeking a sound introduction to ultrafast optics and spectroscopic techniques.

Study on Nonlinear Vibration and Crack Fault of Rotor-bearing-seal Coupling System

Directory of Open Access Journals (Sweden)

Yuegang LUO

2014-02-01

Full Text Available The nonlinear dynamic model of rotor-bearing-seal system with crack in shaft is set up based on the coupling model of nonlinear oil-film force and Muszyska’s nonlinear seal fluid force. The dynamic vibration characteristics of the rotor-bearing-seal system and the effects of physical and structural parameters of labyrinth seal and crack fault on movement character of the rotor were analyzed. The increases of seal length, seal pressure differential, seal radius and axial velocity are in favor of the stability of the system, and it of seal gap and crack depth are not in favor of the stability of the system.

Nuclear structure and nuclear reaction aspects of Faessler and Greiner's rotation-vibration coupling theory

International Nuclear Information System (INIS)

Aspelund, O.

In the nuclear structure part, the foundations of Faessler and Greiner's rotation-vibration coupling theory are reviewed, whereafter an alternative derivation of Faessler and Greiner's Hamiltonian is presented. A non-spherical quadrupole phonon number N is defined and used in the matrix elements reported for odd-even/even-odd nuclei. These matrix elements are shown to evince oblate-prolate effects that can be exploited for assessing the signs of quadrupole deformations. In the nuclear reaction part, the wave functions emerging from the structure part are applied in a complete and consistent description of elastic and inelastic particle scattering, one-nucleon transfer, and particle/γ-ray angular correlations. The intentions are to demonstrate that anomolous angular distributions and 1=2 j-effects observed in one-nucleon transfer are interrelated phenomena, that can be satisfactorily explained in terms of the elementary vibrational excitation modes inherent in Faessler and Greiner's theory. The latter is regarded as a non-spherical approach to the theory of the quadrupole component of the nuclear potential energy surface. (Auth.)

A constitutive model for magnetostriction based on thermodynamic framework

International Nuclear Information System (INIS)

Ho, Kwangsoo

2016-01-01

This work presents a general framework for the continuum-based formulation of dissipative materials with magneto–mechanical coupling in the viewpoint of irreversible thermodynamics. The thermodynamically consistent model developed for the magnetic hysteresis is extended to include the magnetostrictive effect. The dissipative and hysteretic response of magnetostrictive materials is captured through the introduction of internal state variables. The evolution rate of magnetostrictive strain as well as magnetization is derived from thermodynamic and dissipative potentials in accordance with the general principles of thermodynamics. It is then demonstrated that the constitutive model is competent to describe the magneto-mechanical behavior by comparing simulation results with the experimental data reported in the literature. - Highlights: • A thermodynamically consistent model is proposed to describe the magneto-mechanical coupling effect. • Internal state variables are introduced to capture the dissipative material response. • The evolution rate of the magnetostrictive strain is derived through thermodynamic and dissipation potentials.

Thermodynamics of spinning branes and their dual field theories

DEFF Research Database (Denmark)

Harmark, Troels; Obers, N. A.

2000-01-01

We discuss general spinning p-branes of string and M-theory and use their thermodynamics along with the correspondence between near-horizon brane solutions and field theories with 16 supercharges to describe the thermodynamic behavior of these theories in the presence of voltages under the R......-symmetry. The thermodynamics is used to provide two pieces of evidence in favor of a smooth interpolation function between the free energy at weak and strong coupling of the field theory. (i) A computation of the boundaries of stability shows that for the D2, D3, D4, M2 and M5-branes the critical values of Omega/T in the two...... limits are remarkably close and (ii) The tree-level R^4 corrections to the spinning D3-brane generate a decrease in the free energy at strong coupling towards the weak coupling result. We also comment on the generalization to spinning brane bound states and their thermodynamics, which are relevant...

The thermodynamic-buffer enzymes.

Science.gov (United States)

Stucki, J W

1980-08-01

Oxidative phosphorylation operates at optimal efficiency if and only if the condition of conductance matching L33/L11 = square root 1-q2 is fulfilled. In this relation L11 is the phenomenological conductance of phosphorylation, L33 the phenomenological conductance of the load, i.e. the irreversible ATP-utilizing processes in the cell, and q the degree of coupling of oxidative phosphorylation driven by respiration. Since during short time intervals L11 and q are constant whereas L33 fluctuates in the cell, oxidative phosphorylation would only rarely operate at optimal efficiency due to violation of conductance matching. This paper demonstrates that the reversible ATP-utilizing reaction catalyzed by adenylate kinase can effectively compensate deviations from conductance matching in the presence of a fluctuating L33 and hence allows oxidative phosphorylation to operate at optimal efficiency in the cell. Since the adenylate kinase reaction was found to buffer a thermodynamic potential, i.e. the phosphate potential, this finding was generalized to the concept of thermodynamic buffering. The thermodynamic buffering ability of the adenylate kinase reaction was demonstrated by experiments with incubated rat-liver mitochondria. Considerations of changes introduced in the entropy production by the adenylate kinase reaction allowed to establish the theoretical framework for thermodynamic buffering. The ability of thermodynamic buffering to compensate deviations from conductance matching in the presence of fluctuating loads was demonstrated by computer simulations. The possibility of other reversible ATP-utilizing reactions, like the ones catalyzed by creatine kinase and arginine kinase, to contribute to thermodynamic buffering is discussed. Finally, the comparison of the theoretically calculated steady-stae cytosolic adenine nucleotide concentrations with experimental data from perfused livers demonstrated that in livers from fed rats conductance matching is fulfilled on a

Synthesis, X-ray crystallography characterization, vibrational spectroscopic, molecular electrostatic potential maps, thermodynamic properties studies of N,N'-di(p-thiazole)formamidine.

Science.gov (United States)

Rofouei, M K; Fereyduni, E; Sohrabi, N; Shamsipur, M; Attar Gharamaleki, J; Sundaraganesan, N

2011-01-01

In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of N,N'-di(p-thiazole)formamidine (DpTF). DpTF has been synthesized and characterized by elemental analysis, FT-IR, FT-Raman, 1H NMR, 13C NMR spectroscopy and X-ray single crystal diffraction. The FT-IR and FT-Raman spectra of DpTF were recorded in the solid phase. The optimized geometry was calculated by HF and B3LYP methods using 6-31G(d) basis set. The FT-IR and FT-Raman spectra of DpTF was calculated at the HF/B3LYP/6-31G(d) level and were interpreted in terms of potential energy distribution (PED) analysis. The scaled theoretical wavenumber showed very good agreement with the experimental values. A detailed interpretation of the infrared and Raman spectra of DpTF was reported. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between Cp,m°, Sm°, Hm° and temperatures. Furthermore, molecular electrostatic potential maps (MESP) and total dipole moment properties of the compound have been calculated. Copyright © 2010 Elsevier B.V. All rights reserved.

Direct observation of vibrational energy dispersal via methyl torsions.

Science.gov (United States)

Gardner, Adrian M; Tuttle, William D; Whalley, Laura E; Wright, Timothy G

2018-02-28

Explicit evidence for the role of methyl rotor levels in promoting energy dispersal is reported. A set of coupled zero-order vibration/vibration-torsion (vibtor) levels in the S 1 state of para -fluorotoluene ( p FT) are investigated. Two-dimensional laser-induced fluorescence (2D-LIF) and two-dimensional zero-kinetic-energy (2D-ZEKE) spectra are reported, and the assignment of the main features in both sets of spectra reveals that the methyl torsion is instrumental in providing a route for coupling between vibrational levels of different symmetry classes. We find that there is very localized, and selective, dissipation of energy via doorway states, and that, in addition to an increase in the density of states, a critical role of the methyl group is a relaxation of symmetry constraints compared to direct vibrational coupling.

Vibration and buckling of orthotropic functionally graded micro-plates on the basis of a re-modified couple stress theory

Directory of Open Access Journals (Sweden)

Zihao Yang

Full Text Available A microstructure-dependent model for the free vibration and buckling analysis of an orthotropic functionally graded micro-plate was proposed on the basis of a re-modified couple stress theory. The macro- and microscopic anisotropy were simultaneously taken into account by introducing two material length scale parameters. The material attributes were assumed to vary continuously through the thickness direction by a power law. The governing equations and corresponding boundary conditions were derived through Hamilton’s principle. The Navier method was used to calculate the natural frequencies and buckling loads of a simply supported micro-plate. The numerical results indicated that the present model predicts higher natural frequencies and critical buckling loads than the classical model, particular when the geometric size of the micro-plates is comparable to the material length scale parameters, i.e., the scale effect is well represented. The scale effect becomes more noticeable as the material length scale parameters increase, the anisotropy weaken or the power law index increases, and vice versa. Keywords: Free vibration, Buckling, Functionally graded materials, Modified couple stress theory, Scale effect

System-Level Coupled Modeling of Piezoelectric Vibration Energy Harvesting Systems by Joint Finite Element and Circuit Analysis

Directory of Open Access Journals (Sweden)

Congcong Cheng

2016-01-01

Full Text Available A practical piezoelectric vibration energy harvesting (PVEH system is usually composed of two coupled parts: a harvesting structure and an interface circuit. Thus, it is much necessary to build system-level coupled models for analyzing PVEH systems, so that the whole PVEH system can be optimized to obtain a high overall efficiency. In this paper, two classes of coupled models are proposed by joint finite element and circuit analysis. The first one is to integrate the equivalent circuit model of the harvesting structure with the interface circuit and the second one is to integrate the equivalent electrical impedance of the interface circuit into the finite element model of the harvesting structure. Then equivalent circuit model parameters of the harvesting structure are estimated by finite element analysis and the equivalent electrical impedance of the interface circuit is derived by circuit analysis. In the end, simulations are done to validate and compare the proposed two classes of system-level coupled models. The results demonstrate that harvested powers from the two classes of coupled models approximate to theoretic values. Thus, the proposed coupled models can be used for system-level optimizations in engineering applications.

Density functional theory study of vibrational spectra, and ...

Indian Academy of Sciences (India)

The FTIR and FT Raman spectra of dacarbazine were recorded in the regions 4000-400 and 3500-100 cm-1, respectively. The optimized geometry, wavenumber, polarizability and several thermodynamic properties of dacarbazine were studied using ab initio Hartree-Fock, MP2 and DFT methods. A complete vibrational ...

Enhancement of Energy Harvesting Performance by a Coupled Bluff Splitter Body and PVEH Plate through Vortex Induced Vibration near Resonance

Directory of Open Access Journals (Sweden)

Wei Ken Chin

2017-09-01

Full Text Available Inspired by vortex induced vibration energy harvesting development as a new source of renewable energy, a T-shaped design vibration energy harvester is introduced with the aim of enhancing its performance through vortex induced vibration at near resonance conditions. The T-shaped structural model designed consists of a fixed boundary aluminum bluff splitter body coupled with a cantilever piezoelectric vibration energy harvesters (PVEH plate model which is a piezoelectric bimorph plate made of a brass plate sandwiched between 2 lead zirconate titanate (PZT plates. A 3-dimensional Fluid-Structure Interaction simulation analysis is carried out with Reynolds Stress Turbulence Model under wind speed of 7, 10, 12, 14, 16, 18, 19, 20, 22.5, and 25 m/s. The results showed that with 19 m/s wind speed, the model generates 75.758 Hz of vortex frequency near to the structural model’s natural frequency of 76.9 Hz. Resonance lock-in therefore occurred, generating a maximum displacement amplitude of 2.09 mm or a 49.76% increment relatively in vibrational amplitude. Under the effect of resonance at the PVEH plate’s fundamental natural frequency, it is able to generate the largest normalized power of 13.44 mW/cm3g2.

Vibration Characteristics of Piezoelectric Microbeams Based on the Modified Couple Stress Theory

Directory of Open Access Journals (Sweden)

R. Ansari

2014-01-01

Full Text Available The vibration behavior of piezoelectric microbeams is studied on the basis of the modified couple stress theory. The governing equations of motion and boundary conditions for the Euler-Bernoulli and Timoshenko beam models are derived using Hamilton’s principle. By the exact solution of the governing equations, an expression for natural frequencies of microbeams with simply supported boundary conditions is obtained. Numerical results for both beam models are presented and the effects of piezoelectricity and length scale parameter are illustrated. It is found that the influences of piezoelectricity and size effects are more prominent when the length of microbeams decreases. A comparison between two beam models also reveals that the Euler-Bernoulli beam model tends to overestimate the natural frequencies of microbeams as compared to its Timoshenko counterpart.

The Role of Lattice Vibrations in Adatom Diffusion at Metal Stepped Surfaces

International Nuclear Information System (INIS)

Durakanoglu, S.

2004-01-01

Diffusion of a single atom on metal surfaces remains a subject of continuing interest in the surface science community because of the important role it plays in several technologically important phenomena such as thin-film and eptaxial growth, catalysis and chemical reactions. Except for a few studies, most of theoretical works, ranging from molecular dynamic simulations to first principle electronic structure calculations, are devoted to determination of the characteristics of the diffusion processes and the energy barriers, neglecting the contribution of lattice vibrations in adatom diffusion. However, in a series of theoretical works on self-diffusion on the flat surfaces of Cu(100), Ag(100) and Ni(100), Ulrike et al.[1-3], showed that the vibrational contributions are important and should be included in any complete description of the temperature dependence of the diffusion coefficient. In this work, it is our aim to examine the role of lattice vibrations in adatom diffusion at stepped surfaces of Cu(100) and Ni(100) within the framework of transition state theory. Ehrlich-Shwoebel energy barriers for an adatom diffusing over a step-edge are calculated through the inclusion of vibrational internal energy. Local vibrational density of states, main ingredient to the vibrational thermodynamic functions, are calculated in the harmonic approximation, using real space Green's function method with the force constants derived from interaction potentials based on the embedded atom method. We emphasize the sensitivity of the local vibrational density of states to the local atomic environment. We, furthermore, discuss the contribution of thermodynamic functions calculated from local vibrational density of states to the prefactors in diffusion coefficient

Thermodynamical inequivalence of quantum stress-energy and spin tensors

International Nuclear Information System (INIS)

Becattini, F.; Tinti, L.

2011-01-01

It is shown that different couples of stress-energy and spin tensors of quantum-relativistic fields, which would be otherwise equivalent, are in fact inequivalent if the second law of thermodynamics is taken into account. The proof of the inequivalence is based on the analysis of a macroscopic system at full thermodynamical equilibrium with a macroscopic total angular momentum and a specific instance is given for the free Dirac field, for which we show that the canonical and Belinfante stress-energy tensors are not equivalent. For this particular case, we show that the difference between the predicted angular momentum densities for a rotating system at full thermodynamical equilibrium is a quantum effect, persisting in the nonrelativistic limit, corresponding to a polarization of particles of the order of (ℎ/2π)ω/KT (ω being the angular velocity) and could in principle be measured experimentally. This result implies that specific stress-energy and spin tensors are physically meaningful even in the absence of gravitational coupling and raises the issue of finding the thermodynamically right (or the right class of) tensors. We argue that the maximization of the thermodynamic potential theoretically allows us to discriminate between two different couples, yet for the present we are unable to provide a theoretical method to single out the best couple of tensors in a given quantum field theory. The existence of a nonvanishing spin tensor would have major consequences in hydrodynamics, gravity and cosmology.

Vibrations and waves

CERN Document Server

Kaliski, S

2013-01-01

This book gives a comprehensive overview of wave phenomena in different media with interacting mechanical, electromagnetic and other fields. Equations describing wave propagation in linear and non-linear elastic media are followed by equations of rheological models, models with internal rotational degrees of freedom and non-local interactions. Equations for coupled fields: thermal, elastic, electromagnetic, piezoelectric, and magneto-spin with adequate boundary conditions are also included. Together with its companion volume Vibrations and Waves. Part A: Vibrations this work provides a wealth

Thermodynamics of strongly coupled repulsive Yukawa particles in ambient neutralizing plasma: Thermodynamic instability and the possibility of observation in fine particle plasmas

International Nuclear Information System (INIS)

Totsuji, Hiroo

2008-01-01

The thermodynamics is analyzed for a system composed of particles with hard cores, interacting via the repulsive Yukawa potential (Yukawa particulates), and neutralizing ambient (background) plasma. An approximate equation of state is given with proper account of the contribution of ambient plasma and it is shown that there exists a possibility for the total isothermal compressibility of Yukawa particulates and ambient plasma to diverge when the coupling between Yukawa particulates is sufficiently strong. In this case, the system undergoes a transition into separated phases with different densities and we have a critical point for this phase separation. Examples of approximate phase diagrams related to this transition are given. It is emphasized that the critical point can be in the solid phase and we have the possibility to observe a solid-solid phase separation. The applicability of these results to fine particle plasmas is investigated. It is shown that, though the values of the characteristic parameters are semiquantitative due to the effects not described by this model, these phenomena are expected to be observed in fine particle plasmas, when approximately isotropic bulk systems are realized with a very strong coupling between fine particles.

Thermodynamics of strongly coupled repulsive Yukawa particles in ambient neutralizing plasma: Thermodynamic instability and the possibility of observation in fine particle plasmas

Science.gov (United States)

Totsuji, Hiroo

2008-07-01

The thermodynamics is analyzed for a system composed of particles with hard cores, interacting via the repulsive Yukawa potential (Yukawa particulates), and neutralizing ambient (background) plasma. An approximate equation of state is given with proper account of the contribution of ambient plasma and it is shown that there exists a possibility for the total isothermal compressibility of Yukawa particulates and ambient plasma to diverge when the coupling between Yukawa particulates is sufficiently strong. In this case, the system undergoes a transition into separated phases with different densities and we have a critical point for this phase separation. Examples of approximate phase diagrams related to this transition are given. It is emphasized that the critical point can be in the solid phase and we have the possibility to observe a solid-solid phase separation. The applicability of these results to fine particle plasmas is investigated. It is shown that, though the values of the characteristic parameters are semiquantitative due to the effects not described by this model, these phenomena are expected to be observed in fine particle plasmas, when approximately isotropic bulk systems are realized with a very strong coupling between fine particles.

Elastic and inelastic vibrational cross sections for positron scattering by carbon monoxide

Energy Technology Data Exchange (ETDEWEB)

Tenfen, W. [Departamento de Física, Universidade Federal da Fronteira Sul, 85770-000, Realeza, Paraná (Brazil); Arretche, F., E-mail: fartch@gmail.com [Departamento de Física, Universidade Federal de Santa Catarina, 88040-900, Florianópolis, Santa Catarina (Brazil); Michelin, S.E.; Mazon, K.T. [Departamento de Física, Universidade Federal de Santa Catarina, 88040-900, Florianópolis, Santa Catarina (Brazil)

2015-11-01

The vibrational cross sections of the CO molecule induced by positron impact is the focus of this work. The positron–molecule interaction is represented by the static potential plus a model potential designed to take into account the positron–target correlations. To calculate the vibrational cross sections, we applied the multichannel version of the continued fractions method in the close-coupling scheme. We present vibrational excitation cross sections and elastic ones, for the ground and excited vibrational states. The results are interpreted in terms of the vibrational coupling-scheme used in the scattering model.

Vibration of fuel bundles

International Nuclear Information System (INIS)

Chen, S.S.

1975-06-01

Several mathematical models have been proposed for calculating fuel rod responses in axial flows based on a single rod consideration. The spacing between fuel rods in liquid metal fast breeder reactors is small; hence fuel rods will interact with one another due to fluid coupling. The objective of this paper is to study the coupled vibration of fuel bundles. To account for the fluid coupling, a computer code, AMASS, is developed to calculate added mass coefficients for a group of circular cylinders based on the potential flow theory. The equations of motion for rod bundles are then derived including hydrodynamic forces, drag forces, fluid pressure, gravity effect, axial tension, and damping. Based on the equations, a method of analysis is presented to study the free and forced vibrations of rod bundles. Finally, the method is applied to a typical LMFBR fuel bundle consisting of seven rods

Does quantum mechanics select out regularity and local mode behaviour in nonlinearly coupled vibrational systems?

International Nuclear Information System (INIS)

Yurtsever, E.; Brickmann, J.

1990-01-01

A two dimensional strongly nonharmonic vibrational system with nonlinear intermode coupling is studied both classically and quantum mechanically. The system was chosen such that there is a low lying transition (in energy) from a region where almost all trajectories move regularly to a region where chaotic dynamics strongly dominates. The corresponding quantum system is far away from the semiclassical limit. The eigenfunctions are calculated with high precision according to a linear variational scheme using conveniently chosen basis functions. It is the aim of this paper to check whether the prediction from semiclassical theory, namely that the measure of classically chaotic trajectories in phase space approaches the measure of irregular states in corresponding energy ranges, holds when the system is not close to the classical limit. It is also the aim to identify individual eigenfunctions with respect to regularity and to differentiate between local and normal vibrational states. It is found that there are quantitative and also qualitative differences between the quantum results and the semiclassical predictions. (orig./HK)

Heavy atom vibrational modes and low-energy vibrational autodetachment in nitromethane anions

International Nuclear Information System (INIS)

Thompson, Michael C.; Weber, J. Mathias; Baraban, Joshua H.; Matthews, Devin A.; Stanton, John F.

2015-01-01

We report infrared spectra of nitromethane anion, CH 3 NO 2 − , in the region 700–2150 cm −1 , obtained by Ar predissociation spectroscopy and electron detachment spectroscopy. The data are interpreted in the framework of second-order vibrational perturbation theory based on coupled-cluster electronic structure calculations. The modes in the spectroscopic region studied here are mainly based on vibrations involving the heavier atoms; this work complements earlier studies on nitromethane anion that focused on the CH stretching region of the spectrum. Electron detachment begins at photon energies far below the adiabatic electron affinity due to thermal population of excited vibrational states

Effects of Thermal Lattice Vibration on the Effective Potential of Weak-Coupling Bipolaron in a Quantum Dot

International Nuclear Information System (INIS)

Eerdunchaolu; Xiao Xin; Han Chao; Xin Wei; Wuyunqimuge

2012-01-01

Based on the Huybrechts' linear-combination operator, effects of thermal lattice vibration on the effective potential of weak-coupling bipolaron in semiconductor quantum dots are studied by using the LLP variational method and quantum statistical theory. The results show that the absolute value of the induced potential of the bipolaron increases with increasing the electron-phonon coupling strength, but decreases with increasing the temperature and the distance of electrons, respectively; the absolute value of the effective potential increases with increasing the radius of the quantum dot, electron-phonon coupling strength and the distance of electrons, respectively, but decreases with increasing the temperature; the temperature and electron-phonon interaction have the important influence on the formation and state properties of the bipolaron: the bipolarons in the bound state are closer and more stable when the electron-phonon coupling strength is larger or the temperature is lower; the confinement potential and coulomb repulsive potential between electrons are unfavorable to the formation of bipolarons in the bound state. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Nonequilibrium thermodynamics of nucleation

NARCIS (Netherlands)

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

2014-01-01

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

Coupling a thermodynamically active ice shelf to a regional simulation of the Weddell Sea

Directory of Open Access Journals (Sweden)

V. Meccia

2013-08-01

Full Text Available A thermodynamically interactive ice shelf cavity parameterization is coupled to the Regional Ocean Model System (ROMS and is applied to the Southern Ocean domain with enhanced resolution in the Weddell Sea. This implementation is tested in order to assess its degree of improvement to the hydrography (and circulation of the Weddell Sea. Results show that the inclusion of ice shelf cavities in the model is feasible and somewhat realistic (considering the lack of under-ice observations for validation. Ice shelf–ocean interactions are an important process to be considered in order to obtain realistic hydrographic values under the ice shelf. The model framework presented in this work is a promising tool for analyzing the Southern Ocean's response to future climate change scenarios.

Calculation of vibrational frequencies through a variational reduced-coupling approach.

Science.gov (United States)

Scribano, Yohann; Benoit, David M

2007-10-28

In this study, we present a new method to perform accurate and efficient vibrational configuration interaction computations for large molecular systems. We use the vibrational self-consistent field (VSCF) method to compute an initial description of the vibrational wave function of the system, combined with the single-to-all approach to compute a sparse potential energy surface at the chosen ab initio level of theory. A Davidson scheme is then used to diagonalize the Hamiltonian matrix built on the VSCF virtual basis. Our method is applied to the computation of the OH-stretch frequency of formic acid and benzoic acid to demonstrate the efficiency and accuracy of this new technique.

Synchronization of Two Homodromy Rotors Installed on a Double Vibro-Body in a Coupling Vibration System

Science.gov (United States)

Fang, Pan; Hou, Yongjun; Nan, Yanghai

2015-01-01

A new mechanism is proposed to implement synchronization of the two unbalanced rotors in a vibration system, which consists of a double vibro-body, two induction motors and spring foundations. The coupling relationship between the vibro-bodies is ascertained with the Laplace transformation method for the dynamics equation of the system obtained with the Lagrange’s equation. An analytical approach, the average method of modified small parameters, is employed to study the synchronization characteristics between the two unbalanced rotors, which is converted into that of existence and the stability of zero solutions for the non-dimensional differential equations of the angular velocity disturbance parameters. By assuming the disturbance parameters that infinitely approach to zero, the synchronization condition for the two rotors is obtained. It indicated that the absolute value of the residual torque between the two motors should be equal to or less than the maximum of their coupling torques. Meanwhile, the stability criterion of synchronization is derived with the Routh-Hurwitz method, and the region of the stable phase difference is confirmed. At last, computer simulations are preformed to verify the correctness of the approximate solution of the theoretical computation for the stable phase difference between the two unbalanced rotors, and the results of theoretical computation is in accordance with that of computer simulations. To sum up, only the parameters of the vibration system satisfy the synchronization condition and the stability criterion of the synchronization, the two unbalanced rotors can implement the synchronization operation. PMID:25993472

Nonequilibrium Thermodynamics of Driven Disordered Materials

Science.gov (United States)

Bouchbinder, Eran

2011-03-01

We present a nonequilibrium thermodynamic framework for describing the dynamics of driven disordered solids (noncrystalline solids near and below their glass temperature, soft glassy materials such as colloidal suspensions and heavily dislocated polycrystalline solids). A central idea in our approach is that the set of mechanically stable configurations, i.e. the part of the system that is described by inherent structures, evolves slowly as compared to thermal vibrations and is characterized by an effective disorder temperature. Our thermodynamics-motivated equations of motion for the flow of energy and entropy are supplemented by coarse-grained internal variables that carry information about the relevant microscopic physics. Applications of this framework to amorphous visco-plasticity (Shear-Transformation-Zone theory), glassy memory effects (the Kovacs effect) and dislocation-mediated polycrystalline plasticity will be briefly discussed.

Thermodynamic performance analysis of a coupled transcritical and subcritical organic Rankine cycle system for waste heat recovery

Energy Technology Data Exchange (ETDEWEB)

Gong, Xi Wu [Zhejiang Ocean University, Zhejian (China); Wang, Xiao Qiong; Li, You Rong; Wu, Chun Mei [Chongqing University, Chongqing (China)

2015-07-15

We present a novel coupled organic Rankine cycle (CORC) system driven by the low-grade waste heat, which couples a transcritical organic Rankine cycle with a subcritical organic Rankine cycle. Based on classical thermodynamic theory, a detailed performance analysis on the novel CORC system was performed. The results show that the pressure ratio of the expander is decreased in the CORC and the selection of the working fluids becomes more flexible and abundant. With the increase of the pinch point temperature difference of the internal heat exchanger, the net power output and thermal efficiency of the CORC all decrease. With the increase of the critical temperature of the working fluid, the system performance of the CORC is improved. The net power output and thermal efficiency of the CORC with isentropic working fluids are higher than those with dry working fluids.

Free vibration analysis of embedded magneto-electro-thermo-elastic cylindrical nanoshell based on the modified couple stress theory

Science.gov (United States)

Ghadiri, Majid; Safarpour, Hamed

2016-09-01

In this paper, size-dependent effect of an embedded magneto-electro-elastic (MEE) nanoshell subjected to thermo-electro-magnetic loadings on free vibration behavior is investigated. Also, the surrounding elastic medium has been considered as the model of Winkler characterized by the spring. The size-dependent MEE nanoshell is investigated on the basis of the modified couple stress theory. Taking attention to the first-order shear deformation theory (FSDT), the modeled nanoshell and its equations of motion are derived using principle of minimum potential energy. The accuracy of the presented model is validated with some cases in the literature. Finally, using the Navier-type method, an analytical solution of governing equations for vibration behavior of simply supported MEE cylindrical nanoshell under combined loadings is presented and the effects of material length scale parameter, temperature changes, external electric potential, external magnetic potential, circumferential wave numbers, constant of spring, shear correction factor and length-to-radius ratio of the nanoshell on natural frequency are identified. Since there has been no research about size-dependent analysis MEE cylindrical nanoshell under combined loadings based on FSDT, numerical results are presented to be served as benchmarks for future analysis of MEE nanoshells using the modified couple stress theory.

Theoretical investigation of the thermodynamic properties of metallic thin films

International Nuclear Information System (INIS)

Hung, Vu Van; Phuong, Duong Dai; Hoa, Nguyen Thi; Hieu, Ho Khac

2015-01-01

The thermodynamic properties of metallic thin films with face-centered cubic structure at ambient conditions were investigated using the statistical moment method including the anharmonicity effects of thermal lattice vibrations. The analytical expressions of Helmholtz free energy, lattice parameter, linear thermal expansion coefficient, specific heats at the constant volume and constant pressure were derived in terms of the power moments of the atomic displacements. Numerical calculations of thermodynamic properties have been performed for Au and Al thin films and compared with those of bulk metals. This research proposes that thermodynamic quantities of thin films approach the values of bulk when the thickness of thin film is about 70 nm. - Highlights: • Thermodynamic properties of thin films were investigated using the moment method. • Expressions of Helmholtz energy, expansion coefficient, specific heats were derived. • Calculations for Au, Al thin films were performed and compared with those of bulks

Theoretical investigation of the thermodynamic properties of metallic thin films

Energy Technology Data Exchange (ETDEWEB)

Hung, Vu Van [Vietnam Education Publishing House, 81 Tran Hung Dao, Hanoi (Viet Nam); Phuong, Duong Dai [Hanoi National University of Education, 136 Xuan Thuy, Hanoi (Viet Nam); Hoa, Nguyen Thi [University of Transport and Communications, Lang Thuong, Dong Da, Hanoi (Viet Nam); Hieu, Ho Khac, E-mail: hieuhk@duytan.edu.vn [Institute of Research and Development, Duy Tan University, K7/25 Quang Trung, Danang (Viet Nam)

2015-05-29

The thermodynamic properties of metallic thin films with face-centered cubic structure at ambient conditions were investigated using the statistical moment method including the anharmonicity effects of thermal lattice vibrations. The analytical expressions of Helmholtz free energy, lattice parameter, linear thermal expansion coefficient, specific heats at the constant volume and constant pressure were derived in terms of the power moments of the atomic displacements. Numerical calculations of thermodynamic properties have been performed for Au and Al thin films and compared with those of bulk metals. This research proposes that thermodynamic quantities of thin films approach the values of bulk when the thickness of thin film is about 70 nm. - Highlights: • Thermodynamic properties of thin films were investigated using the moment method. • Expressions of Helmholtz energy, expansion coefficient, specific heats were derived. • Calculations for Au, Al thin films were performed and compared with those of bulks.

Nuclear spin-isospin excitations from covariant quasiparticle-vibration coupling

Science.gov (United States)

Robin, Caroline; Litvinova, Elena

2016-09-01

Methods based on the relativistic Lagrangian of quantum hadrodynamics and nuclear field theory provide a consistent framework for the description of nuclear excitations, naturally connecting the high- and medium-energy scales of mesons to the low-energy domain of nucleonic collective motion. Applied in the neutral channel, this approach has been quite successful in describing the overall transition strength up to high excitation energies, as well as fine details of the low-lying distribution. Recently, this method has been extended to the description of spin-isospin excitations in open-shell nuclei. In the charge-exchange channel, the coupling between nucleons and collective vibrations generates a time-dependent proton-neutron effective interaction, in addition to the static pion and rho-meson exchange, and introduces complex configurations that induce fragmentation and spreading of the resonances. Such effects have a great impact on the quenching of the strength and on the computing of weak reaction rates that are needed for astrophysics modeling. Gamow-Teller transitions in medium-mass nuclei and associated beta-decay half-lives will be presented. Further developments aiming to include additional ground-state correlations will also be discussed. This work is supported by US-NSF Grants PHY-1404343 and PHY-1204486.

Thermodynamics based on the principle of least abbreviated action: Entropy production in a network of coupled oscillators

International Nuclear Information System (INIS)

Garcia-Morales, Vladimir; Pellicer, Julio; Manzanares, Jose A.

2008-01-01

We present some novel thermodynamic ideas based on the Maupertuis principle. By considering Hamiltonians written in terms of appropriate action-angle variables we show that thermal states can be characterized by the action variables and by their evolution in time when the system is nonintegrable. We propose dynamical definitions for the equilibrium temperature and entropy as well as an expression for the nonequilibrium entropy valid for isolated systems with many degrees of freedom. This entropy is shown to increase in the relaxation to equilibrium of macroscopic systems with short-range interactions, which constitutes a dynamical justification of the Second Law of Thermodynamics. Several examples are worked out to show that this formalism yields the right microcanonical (equilibrium) quantities. The relevance of this approach to nonequilibrium situations is illustrated with an application to a network of coupled oscillators (Kuramoto model). We provide an expression for the entropy production in this system finding that its positive value is directly related to dissipation at the steady state in attaining order through synchronization

eQuilibrator--the biochemical thermodynamics calculator.

Science.gov (United States)

Flamholz, Avi; Noor, Elad; Bar-Even, Arren; Milo, Ron

2012-01-01

The laws of thermodynamics constrain the action of biochemical systems. However, thermodynamic data on biochemical compounds can be difficult to find and is cumbersome to perform calculations with manually. Even simple thermodynamic questions like 'how much Gibbs energy is released by ATP hydrolysis at pH 5?' are complicated excessively by the search for accurate data. To address this problem, eQuilibrator couples a comprehensive and accurate database of thermodynamic properties of biochemical compounds and reactions with a simple and powerful online search and calculation interface. The web interface to eQuilibrator (http://equilibrator.weizmann.ac.il) enables easy calculation of Gibbs energies of compounds and reactions given arbitrary pH, ionic strength and metabolite concentrations. The eQuilibrator code is open-source and all thermodynamic source data are freely downloadable in standard formats. Here we describe the database characteristics and implementation and demonstrate its use.

eQuilibrator—the biochemical thermodynamics calculator

Science.gov (United States)

Flamholz, Avi; Noor, Elad; Bar-Even, Arren; Milo, Ron

2012-01-01

The laws of thermodynamics constrain the action of biochemical systems. However, thermodynamic data on biochemical compounds can be difficult to find and is cumbersome to perform calculations with manually. Even simple thermodynamic questions like ‘how much Gibbs energy is released by ATP hydrolysis at pH 5?’ are complicated excessively by the search for accurate data. To address this problem, eQuilibrator couples a comprehensive and accurate database of thermodynamic properties of biochemical compounds and reactions with a simple and powerful online search and calculation interface. The web interface to eQuilibrator (http://equilibrator.weizmann.ac.il) enables easy calculation of Gibbs energies of compounds and reactions given arbitrary pH, ionic strength and metabolite concentrations. The eQuilibrator code is open-source and all thermodynamic source data are freely downloadable in standard formats. Here we describe the database characteristics and implementation and demonstrate its use. PMID:22064852

Novel active vibration absorber with magnetorheological fluid

Energy Technology Data Exchange (ETDEWEB)

Gerlach, T; Ehrlich, J; Boese, H [Fraunhofer-Institut fuer Silicatforschung ISC, Neunerplatz 2, D-97082 Wuerzburg (Germany)], E-mail: thomas.gerlach@isc.fraunhofer.de

2009-02-01

Disturbing vibrations diminish the performance of technical high precision devices significantly. In search of a suitable solution for reducing these vibrations, a novel concept of active vibration reduction was developed which exploits the special properties of magnetorheological fluids. In order to evaluate the concept of such an active vibration absorber (AVA) a demonstrator was designed and manufactured. This demonstrator generates a force which counteracts the motion of the vibrating body. Since the counterforce is generated by a centrifugal exciter, the AVA provides the capability to compensate vibrations even in two dimensions. To control the strength of the force transmitted to the vibrating body, the exciter is based on a tunable MR coupling. The AVA was integrated in an appropriate testing device to investigate its performance. The recorded results show a significant reduction of the vibration amplitudes by an order of magnitude.

Deconstructing thermodynamic parameters of a coupled system from site-specific observables.

Science.gov (United States)

Chowdhury, Sandipan; Chanda, Baron

2010-11-02

Cooperative interactions mediate information transfer between structural domains of a protein molecule and are major determinants of protein function and modulation. The prevalent theories to understand the thermodynamic origins of cooperativity have been developed to reproduce the complex behavior of a global thermodynamic observable such as ligand binding or enzyme activity. However, in most cases the measurement of a single global observable cannot uniquely define all the terms that fully describe the energetics of the system. Here we establish a theoretical groundwork for analyzing protein thermodynamics using site-specific information. Our treatment involves extracting a site-specific parameter (defined as χ value) associated with a structural unit. We demonstrate that, under limiting conditions, the χ value is related to the direct interaction terms associated with the structural unit under observation and its intrinsic activation energy. We also introduce a site-specific interaction energy term (χ(diff)) that is a function of the direct interaction energy of that site with every other site in the system. When combined with site-directed mutagenesis and other molecular level perturbations, analyses of χ values of site-specific observables may provide valuable insights into protein thermodynamics and structure.

Generalized second law of thermodynamic in modified teleparallel theory

Energy Technology Data Exchange (ETDEWEB)

Zubair, M. [COMSATS Institute of Information Technology, Department of Mathematics, Lahore (Pakistan); Bahamonde, Sebastian [University College London, Department of Mathematics, London (United Kingdom); Jamil, Mubasher [National University of Sciences and Technology (NUST), Department of Mathematics, School of Natural Sciences (SNS), Islamabad (Pakistan)

2017-07-15

This study is conducted to examine the validity of the generalized second law of thermodynamics (GSLT) in flat FRW for modified teleparallel gravity involving coupling between a scalar field with the torsion scalar T and the boundary term B = 2∇{sub μ}T{sup μ}. This theory is very useful, since it can reproduce other important well-known scalar field theories in suitable limits. The validity of the first and second law of thermodynamics at the apparent horizon is discussed for any coupling. As examples, we have also explored the validity of those thermodynamics laws in some new cosmological solutions under the theory. Additionally, we have also considered the logarithmic entropy corrected relation and discuss the GSLT at the apparent horizon. (orig.)

Generalized second law of thermodynamic in modified teleparallel theory

International Nuclear Information System (INIS)

Zubair, M.; Bahamonde, Sebastian; Jamil, Mubasher

2017-01-01

This study is conducted to examine the validity of the generalized second law of thermodynamics (GSLT) in flat FRW for modified teleparallel gravity involving coupling between a scalar field with the torsion scalar T and the boundary term B = 2∇ μ T μ . This theory is very useful, since it can reproduce other important well-known scalar field theories in suitable limits. The validity of the first and second law of thermodynamics at the apparent horizon is discussed for any coupling. As examples, we have also explored the validity of those thermodynamics laws in some new cosmological solutions under the theory. Additionally, we have also considered the logarithmic entropy corrected relation and discuss the GSLT at the apparent horizon. (orig.)

Dynamical and thermodynamical coupling between the North Atlantic subtropical high and the marine boundary layer clouds in boreal summer

Science.gov (United States)

Wei, Wei; Li, Wenhong; Deng, Yi; Yang, Song; Jiang, Jonathan H.; Huang, Lei; Liu, W. Timothy

2018-04-01

This study investigates dynamical and thermodynamical coupling between the North Atlantic subtropical high (NASH), marine boundary layer (MBL) clouds, and the local sea surface temperatures (SSTs) over the North Atlantic in boreal summer for 1984-2009 using NCEP/DOE Reanalysis 2 dataset, various cloud data, and the Hadley Centre sea surface temperature. On interannual timescales, the summer mean subtropical MBL clouds to the southeast of the NASH is actively coupled with the NASH and local SSTs: a stronger (weaker) NASH is often accompanied with an increase (a decrease) of MBL clouds and abnormally cooler (warmer) SSTs along the southeast flank of the NASH. To understand the physical processes between the NASH and the MBL clouds, the authors conduct a data diagnostic analysis and implement a numerical modeling investigation using an idealized anomalous atmospheric general circulation model (AGCM). Results suggest that significant northeasterly anomalies in the southeast flank of the NASH associated with an intensified NASH tend to induce stronger cold advection and coastal upwelling in the MBL cloud region, reducing the boundary surface temperature. Meanwhile, warm advection associated with the easterly anomalies from the African continent leads to warming over the MBL cloud region at 700 hPa. Such warming and the surface cooling increase the atmospheric static stability, favoring growth of the MBL clouds. The anomalous diabatic cooling associated with the growth of the MBL clouds dynamically excites an anomalous anticyclone to its north and contributes to strengthening of the NASH circulation in its southeast flank. The dynamical and thermodynamical couplings and their associated variations in the NASH, MBL clouds, and SSTs constitute an important aspect of the summer climate variability over the North Atlantic.

Modeling of a fluid-loaded smart shell structure for active noise and vibration control using a coupled finite element–boundary element approach

International Nuclear Information System (INIS)

Ringwelski, S; Gabbert, U

2010-01-01

A recently developed approach for the simulation and design of a fluid-loaded lightweight structure with surface-mounted piezoelectric actuators and sensors capable of actively reducing the sound radiation and the vibration is presented. The objective of this paper is to describe the theoretical background of the approach in which the FEM is applied to model the actively controlled shell structure. The FEM is also employed to model finite fluid domains around the shell structure as well as fluid domains that are partially or totally bounded by the structure. Boundary elements are used to characterize the unbounded acoustic pressure fields. The approach presented is based on the coupling of piezoelectric and acoustic finite elements with boundary elements. A coupled finite element–boundary element model is derived by introducing coupling conditions at the fluid–fluid and fluid–structure interfaces. Because of the possibility of using piezoelectric patches as actuators and sensors, feedback control algorithms can be implemented directly into the multi-coupled structural–acoustic approach to provide a closed-loop model for the design of active noise and vibration control. In order to demonstrate the applicability of the approach developed, a number of test simulations are carried out and the results are compared with experimental data. As a test case, a box-shaped shell structure with surface-mounted piezoelectric actuators and four sensors and an open rearward end is considered. A comparison between the measured values and those predicted by the coupled finite element–boundary element model shows a good agreement

Modelling reactive material transport in the near field of a repository for radioactive waste. Coupling the EMOS near field modules CLAYPOS and LOPOS with thermodynamic equilibrium calculations

International Nuclear Information System (INIS)

Moog, H.C.; Keesmann, S.M.

2007-02-01

This paper reports on the project ''Coupling transport models with thermodynamic equilibrium calculations'' - short title EQLINK, promotion code number 02 E 9723 - in the which the scope for coupling thermodynamic equilibrium model calculations with EMOS was expanded and improved. The first step was to inquire into the current state of research on radiolytic processes. It transpired that there is currently no conclusive description of radiolytic processes. The existing descriptions are too complex and too narrowly geared to specific scenarios to allow a general view on radiolytic processes, which would be a prerequisite for creating suitable long-term geochemical safety analysis modules. It appears that the approximation calculations implemented in EMOS tend to overestimate rather than underestimate radiolytic gas formation. The thermodynamic database which is used at GRS (Society for Plant and Reactor Safety) as a basis for coupled transport calculations has been updated. For this purpose the radionuclide database of the Institut fuer Nukleare Entsorgung (INE = Institute for Nuclear Disposal) was converted to an in-house format which permits creating parameter files for specific requirements. The data of the INE comprise thermodynamic parameters such as equilibrium constants, Gibbs free enthalpies of formation, enthalpies and entropies of formation and Pitzer parameters, which are required for model calculations on high-saline solutions. The database for low-saline solutions which had been developed by PSI/NAGRA for calculations with CLAYPOS was also adopted. Both parameter sets were subjected to test calculations to detect any errors that might have occurred during the data transfer. It is thus now possible to perform coupled transport calculations with the EMOS modules LOPOS and CLAYPOS according to the state of the art of geochemical research. The EQLINK interface which had been developed in an earlier project, titled ''Development of a model for describing the

Impact Analysis of Roller System Stability for Four-High Mill Horizontal Vibration

Directory of Open Access Journals (Sweden)

Xiao-bin Fan

2016-01-01

Full Text Available In order to study the hot Compact Strip Production (CSP, four-high mill vibration characteristics, and vibration suppression method, the roller system structure stability was analyzed and calculated at first in the paper. And then, the mill stand gap was measured at field and its influence on roll transverse vibration was analyzed. The drum gear coupling effect on the roller system stability and the automatic balance conditions of the coupling transmission torque were studied; the influence of axial force caused by the roller cross on the system stability was analyzed. Finally, the roller transverse friction chatter vibration mechanics model was established; the simulation analysis was carried out with eliminating mill house-bearing clearance and adding floating support for coupling, respectively. And the characteristics of the roller “jump vibration” were studied. We applied copper gaskets to eliminate or reduce mill house-bearing clearance for suppressing the rolling mill vibration on the spot; the test results show that the roller transverse vibration was suppressed after eliminating clearance.

Vibration of liquid-filled thin shells

International Nuclear Information System (INIS)

Kalnins, A.

1979-01-01

This paper describes the analysis of free and forced vibration of a thin, axisymmetric shell, which contains some liquid. The axis of symmetry is vertical. Only such vibration is considered which can be produced by a horizontal movement of the base of shell. The objective of this paper is to examine the response of the coupled shell-liquid system for a frequency range lying between zero and the lowest natural sloshing frequency of the liquid. The mass of the liquid is modeled by a stationary and one or more sloshing masses. It is shown how the stationary mass can be incorporated in the vibration analysis of the shell and how to natural frequency of the coupled shell-liquid system can be obtained from a simple formula, if the lowest natural frequency of the shell, plus the stationary mass of the liquid, can be determined. A numerical example is given. (orig.)

Molecular couplings and energy exchange between DNA and water mapped by femtosecond infrared spectroscopy of backbone vibrations

Directory of Open Access Journals (Sweden)

Yingliang Liu

2017-07-01

Full Text Available Molecular couplings between DNA and water together with the accompanying processes of energy exchange are mapped via the ultrafast response of DNA backbone vibrations after OH stretch excitation of the water shell. Native salmon testes DNA is studied in femtosecond pump-probe experiments under conditions of full hydration and at a reduced hydration level with two water layers around the double helix. Independent of their local hydration patterns, all backbone vibrations in the frequency range from 940 to 1120 cm–1 display a quasi-instantaneous reshaping of the spectral envelopes of their fundamental absorption bands upon excitation of the water shell. The subsequent reshaping kinetics encompass a one-picosecond component, reflecting the formation of a hot ground state of the water shell, and a slower contribution on a time scale of tens of picoseconds. Such results are benchmarked by measurements with resonant excitation of the backbone modes, resulting in distinctly different absorption changes. We assign the fast changes of DNA absorption after OH stretch excitation to structural changes in the water shell which couple to DNA through the local electric fields. The second slower process is attributed to a flow of excess energy from the water shell into DNA, establishing a common heated ground state in the molecular ensemble. This interpretation is supported by theoretical calculations of the electric fields exerted by the water shell at different temperatures.

Computational Fluid Dynamic Analysis of a Vibrating Turbine Blade

Directory of Open Access Journals (Sweden)

Osama N. Alshroof

2012-01-01

Full Text Available This study presents the numerical fluid-structure interaction (FSI modelling of a vibrating turbine blade using the commercial software ANSYS-12.1. The study has two major aims: (i discussion of the current state of the art of modelling FSI in gas turbine engines and (ii development of a “tuned” one-way FSI model of a vibrating turbine blade to investigate the correlation between the pressure at the turbine casing surface and the vibrating blade motion. Firstly, the feasibility of the complete FSI coupled two-way, three-dimensional modelling of a turbine blade undergoing vibration using current commercial software is discussed. Various modelling simplifications, which reduce the full coupling between the fluid and structural domains, are then presented. The one-way FSI model of the vibrating turbine blade is introduced, which has the computational efficiency of a moving boundary CFD model. This one-way FSI model includes the corrected motion of the vibrating turbine blade under given engine flow conditions. This one-way FSI model is used to interrogate the pressure around a vibrating gas turbine blade. The results obtained show that the pressure distribution at the casing surface does not differ significantly, in its general form, from the pressure at the vibrating rotor blade tip.

Bethe ansatz approach to quantum sine Gordon thermodynamics and finite temperature excitations

International Nuclear Information System (INIS)

Zotos, X.

1982-01-01

Takahashi and Suzuki (TS) using the Bethe ansatz method developed a formalism for the thermodynamics of the XYZ spin chain. Translating their formalism to the quantum sine-Gordon system, the thermodynamics and finite temperature elementary excitations are analyzed. Criteria imposed by TS on the allowed states simply correspond to the condition of normalizability of the wave functions. A set of coupled nonlinear integral equations for the thermodynamic equilibrium densities for particular values of the coupling constant in the attractive regime is derived. Solving numerically these Bethe ansatz equations, curves of the specific heat as a function of temperature are obtained. The soliton contribution peaks at a temperature of about 0.4 soliton masses shifting downward as the classical limit is approached. The weak coupling regime is analyzed by deriving the Bethe ansatz equations including the charged vacuum excitations. It is shown that they are necessary for a consistent presentation of the thermodynamics

Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation

Directory of Open Access Journals (Sweden)

Tang C.

2012-01-01

Full Text Available The Sc-Zn system has been critically reviewed and assessed by means of CALPHAD (CALculation of PHAse Diagram approach. By means of first-principles calculation, the enthalpies of formation at 0 K for the ScZn, ScZn2, Sc17Zn58, Sc3Zn17 and ScZn12 have been computed with the desire to assist thermodynamic modeling. A set of self-consistent thermodynamic parameters for the Sc-Zn system is then obtained. The calculated phase diagram and thermodynamic properties agree well with the experimental data and first-principles calculations, respectively.

A new approach using artificial neural networks for determination of the thermodynamic properties of fluid couples

International Nuclear Information System (INIS)

Sencan, Arzu; Kalogirou, Soteris A.

2005-01-01

This paper presents a new approach using artificial neural networks (ANN) to determine the thermodynamic properties of two alternative refrigerant/absorbent couples (LiCl-H 2 O and LiBr + LiNO 3 + LiI + LiCl-H 2 O). These pairs can be used in absorption heat pump systems, and their main advantage is that they do not cause ozone depletion. In order to train the network, limited experimental measurements were used as training and test data. Two feedforward ANNs were trained, one for each pair, using the Levenberg-Marquardt algorithm. The training and validation were performed with good accuracy. The correlation coefficient obtained when unknown data were applied to the networks was 0.9997 and 0.9987 for the two pairs, respectively, which is very satisfactory. The present methodology proved to be much better than linear multiple regression analysis. Using the weights obtained from the trained network, a new formulation is presented for determination of the vapor pressures of the two refrigerant/absorbent couples. The use of this new formulation, which can be employed with any programming language or spreadsheet program for estimation of the vapor pressures of fluid couples, as described in this paper, may make the use of dedicated ANN software unnecessary

Thermodynamics of Charged Rotating Dilaton Black Branes Coupled to Logarithmic Nonlinear Electrodynamics

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A. Sheykhi

2016-01-01

Full Text Available We construct a new class of charged rotating black brane solutions in the presence of logarithmic nonlinear electrodynamics with complete set of the rotation parameters in arbitrary dimensions. The topology of the horizon of these rotating black branes is flat, while due to the presence of the dilaton field the asymptotic behavior of them is neither flat nor (anti-de Sitter [(AdS]. We investigate the physical properties of the solutions. The mass and angular momentum of the spacetime are obtained by using the counterterm method inspired by AdS/CFT correspondence. We derive temperature, electric potential, and entropy associated with the horizon and check the validity of the first law of thermodynamics on the black brane horizon. We study thermal stability of the solutions in both canonical and grand-canonical ensemble and disclose the effects of the rotation parameter, nonlinearity of electrodynamics, and dilaton field on the thermal stability conditions. We find the solutions are thermally stable for α1 the solutions may encounter an unstable phase, where α is dilaton-electromagnetic coupling constant.

Coupled channel analysis of the 142Ce (α,α)142Ce* reaction: study of a vibrational-rotational transition nucleus

International Nuclear Information System (INIS)

Appoloni, C.R.

1983-01-01

The angular distribution of the elastic and inelastic scattering of a particles corresponding to the excitation of the low-lying collective states of 142 Ce were measured at an incident energy of 18.0 MeV. The angular distribution of the following excited states were obtained: 641, 1.219, 1.450, 1.536, 1.653, 1.742, 2.004, 2.043, 2.114, 2.125, 2.279, 2.364, 2.542, 2.604 e 3.067 MeV. The angular distributions of the ground state and the first six excited states were analysed within the flamework of the Anharmonic Vibrational and Symmetric Rotational Models, with the Coupled Channel Theory. The Anharmonic Vibrational Model gave the best and most complete description of the experimental data. The wave functions and the deformation parameters of the analysed states were determined. (Author) [pt

selective excitation of vibrational modes of polyatomic molecule

Indian Academy of Sciences (India)

Abstract. Mode-selective dynamics of triatomic molecule in the electronic ground state under continuous wave laser pulse is investigated for the discrete vibrational bound states. A non-perturbative approach has been used to analyse the vibrational couplings and dynamics of the molecule. Keywords. Polyatomic molecule ...

PREFACE: Vibrations at surfaces Vibrations at surfaces

Science.gov (United States)

Rahman, Talat S.

2011-12-01

This special issue is dedicated to the phenomenon of vibrations at surfaces—a topic that was indispensible a couple of decades ago, since it was one of the few phenomena capable of revealing the nature of binding at solid surfaces. For clean surfaces, the frequencies of modes with characteristic displacement patterns revealed how surface geometry, as well as the nature of binding between atoms in the surface layers, could be different from that in the bulk solid. Dispersion of the surface phonons provided further measures of interatomic interactions. For chemisorbed molecules on surfaces, frequencies and dispersion of the vibrational modes were also critical for determining adsorption sites. In other words, vibrations at surfaces served as a reliable means of extracting information about surface structure, chemisorption and overlayer formation. Experimental techniques, such as electron energy loss spectroscopy and helium-atom-surface scattering, coupled with infra-red spectroscopy, were continually refined and their resolutions enhanced to capture subtleties in the dynamics of atoms and molecules at surfaces. Theoretical methods, whether based on empirical and semi-empirical interatomic potential or on ab initio electronic structure calculations, helped decipher experimental observations and provide deeper insights into the nature of the bond between atoms and molecules in regions of reduced symmetry, as encountered on solid surfaces. Vibrations at surfaces were thus an integral part of the set of phenomena that characterized surface science. Dedicated workshops and conferences were held to explore the variety of interesting and puzzling features revealed in experimental and theoretical investigations of surface vibrational modes and their dispersion. One such conference, Vibrations at Surfaces, first organized by Harald Ibach in Juelich in 1980, continues to this day. The 13th International Conference on Vibrations at Surfaces was held at the University of

Black hole thermodynamics under the microscope

Science.gov (United States)

Falls, Kevin; Litim, Daniel F.

2014-04-01

A coarse-grained version of the effective action is used to study the thermodynamics of black holes, interpolating from largest to smallest masses. The physical parameters of the black hole are linked to the running couplings by thermodynamics, and the corresponding equation of state includes quantum corrections for temperature, specific heat, and entropy. If quantum gravity becomes asymptotically safe, the state function predicts conformal scaling in the limit of small horizon area and bounds on black hole mass and temperature. A metric-based derivation for the equation of state and quantum corrections to the thermodynamical, statistical, and phenomenological definition of entropy are also given. Further implications and limitations of our study are discussed.

Coupled optic-thermodynamic analysis of a novel wireless power transfer system using concentrated sunlight for space applications

International Nuclear Information System (INIS)

Zhong, Ming-Liang; Li, Yun-Ze; Mao, Yu-Feng; Liang, Yi-Hao; Liu, Jia

2017-01-01

Highlights: • A novel space wireless power transfer system is proposed. • Concentrated sunlight is used as the medium to avoid multiple conversions. • Fresnel lens and optical fiber bundle make the system compact and space-qualified. • Coupled optic-thermodynamic model is developed to analyze link efficiencies. • End-to-end efficiency achieved is as twice as that of microwave or laser system. - Abstract: The energy generation and supply for in-orbit spacecraft have become an urgent problem concerning efficient and economical utilization of spacecraft formation flying. To fill the gap between the requirement of inter-spacecraft energy transfer and the development of wireless power transfer, this paper presents a novel wireless power transfer system whose transmission medium is concentrated sunlight. The system concentrates sunlight using a Fresnel lens, and changes the direction of concentrated sunlight beam with optical fibers. The light energy is converted to thermal form by a heat collector, and then it is utilized to generate electricity by a Stirling engine integrated with linear alternator. Equipments employed on fractionated spacecraft shall be supported by this electric energy. A coupled optic-thermodynamic model was developed to analyze system link efficiencies. This system offers characteristics such as high flexibility, relatively low cost for launch and maintenance, and most importantly, high end-to-end efficiency. Simulation results show that the geometric concentration ratio and the temperature ratio of expansion and compression spaces are two key parameters of this system. Output power of 234.3 W was achieved on the distance of 100 m, and the end-to-end efficiency of the system was above 20%.

Study on Fluid-Induced Vibration Power Harvesting of Square Columns under Different Attack Angles

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Meng Zhang

2017-01-01

Full Text Available A model of the flow-vibration-electrical circuit multiphysical coupling system for solving square column vortex-induced vibration piezoelectric energy harvesting (VIVPEH is proposed in this paper. The quasi steady state theory is adopted to describe the fluid solid coupling process of vortex-induced vibration based on the finite volume method coupled Gauss equation. The vibrational response and the quasi steady state form of the output voltage are solved by means of the matrix coefficient method and interactive computing. The results show that attack angles play an important role in the performance of square column VIVPEH, of which α=45° is a relatively ideal attack angle of square column VIVPEH.

Nodeless vibrational amplitudes and quantum nonadiabatic dynamics in the nested funnel for a pseudo Jahn-Teller molecule or homodimer

Science.gov (United States)

Peters, William K.; Tiwari, Vivek; Jonas, David M.

2017-11-01

The nonadiabatic states and dynamics are investigated for a linear vibronic coupling Hamiltonian with a static electronic splitting and weak off-diagonal Jahn-Teller coupling through a single vibration with a vibrational-electronic resonance. With a transformation of the electronic basis, this Hamiltonian is also applicable to the anti-correlated vibration in a symmetric homodimer with marginally strong constant off-diagonal coupling, where the non-adiabatic states and dynamics model electronic excitation energy transfer or self-exchange electron transfer. For parameters modeling a free-base naphthalocyanine, the nonadiabatic couplings are deeply quantum mechanical and depend on wavepacket width; scalar couplings are as important as the derivative couplings that are usually interpreted to depend on vibrational velocity in semiclassical curve crossing or surface hopping theories. A colored visualization scheme that fully characterizes the non-adiabatic states using the exact factorization is developed. The nonadiabatic states in this nested funnel have nodeless vibrational factors with strongly avoided zeroes in their vibrational probability densities. Vibronic dynamics are visualized through the vibrational coordinate dependent density of the time-dependent dipole moment in free induction decay. Vibrational motion is amplified by the nonadiabatic couplings, with asymmetric and anisotropic motions that depend upon the excitation polarization in the molecular frame and can be reversed by a change in polarization. This generates a vibrational quantum beat anisotropy in excess of 2/5. The amplitude of vibrational motion can be larger than that on the uncoupled potentials, and the electronic population transfer is maximized within one vibrational period. Most of these dynamics are missed by the adiabatic approximation, and some electronic and vibrational motions are completely suppressed by the Condon approximation of a coordinate-independent transition dipole between

Mathematical model for cross-flow-induced vibrations of tube rows

International Nuclear Information System (INIS)

Chen, S.S.

1976-09-01

A mathematical model for flow-induced vibrations in heat exchanger tube banks is presented which includes the effects of vortex shedding, fluidelastic coupling, drag force, and fluid inertia coupling. Once the fluid forces are known, the model can predict the details of complex tube-fluid interactions: (1) natural frequencies and mode shapes of coupled vibrations; (2) critical flow velocities; (3) responses to vortex shedding, drag force, and other types of excitations; and (4) the dominant excitation mechanism at a given flow velocity. The analytical results are in good agreement with the published experimental results

Thermodynamic Product Relations for Generalized Regular Black Hole

International Nuclear Information System (INIS)

Pradhan, Parthapratim

2016-01-01

We derive thermodynamic product relations for four-parametric regular black hole (BH) solutions of the Einstein equations coupled with a nonlinear electrodynamics source. The four parameters can be described by the mass (m), charge (q), dipole moment (α), and quadrupole moment (β), respectively. We study its complete thermodynamics. We compute different thermodynamic products, that is, area product, BH temperature product, specific heat product, and Komar energy product, respectively. Furthermore, we show some complicated function of horizon areas that is indeed mass-independent and could turn out to be universal.

Study on the Vehicle Dynamic Load Considering the Vehicle-Pavement Coupled Effect

Science.gov (United States)

Xu, H. L.; He, L.; An, D.

2017-11-01

The vibration of vehicle-pavement interaction system is sophisticated random vibration process and the vehicle-pavement coupled effect was not considered in the previous study. A new linear elastic model of the vehicle-pavement coupled system was established in the paper. The new model was verified with field measurement which could reflect the real vibration between vehicle and pavement. Using the new model, the study on the vehicle dynamic load considering the vehicle-pavement coupled effect showed that random forces (centralization) between vehicle and pavement were influenced largely by vehicle-pavement coupled effect. Numerical calculation indicated that the maximum of random forces in coupled model was 2.4 times than that in uncoupled model. Inquiring the reason, it was found that the main vibration frequency of the vehicle non-suspension system was similar with that of the vehicle suspension system in the coupled model and the resonance vibration lead to vehicle dynamic load increase significantly.

Quantum thermodynamics of nanoscale steady states far from equilibrium

Science.gov (United States)

Taniguchi, Nobuhiko

2018-04-01

We develop an exact quantum thermodynamic description for a noninteracting nanoscale steady state that couples strongly with multiple reservoirs. We demonstrate that there exists a steady-state extension of the thermodynamic function that correctly accounts for the multiterminal Landauer-Büttiker formula of quantum transport of charge, energy, or heat via the nonequilibrium thermodynamic relations. Its explicit form is obtained for a single bosonic or fermionic level in the wide-band limit, and corresponding thermodynamic forces (affinities) are identified. Nonlinear generalization of the Onsager reciprocity relations are derived. We suggest that the steady-state thermodynamic function is also capable of characterizing the heat current fluctuations of the critical transport where the thermal fluctuations dominate. Also, the suggested nonequilibrium steady-state thermodynamic relations seemingly persist for a spin-degenerate single level with local interaction.

Statistical Thermodynamic Approach to Vibrational Solitary Waves in Acetanilide

Science.gov (United States)

Vasconcellos, Áurea R.; Mesquita, Marcus V.; Luzzi, Roberto

1998-03-01

We analyze the behavior of the macroscopic thermodynamic state of polymers, centering on acetanilide. The nonlinear equations of evolution for the populations and the statistically averaged field amplitudes of CO-stretching modes are derived. The existence of excitations of the solitary wave type is evidenced. The infrared spectrum is calculated and compared with the experimental data of Careri et al. [Phys. Rev. Lett. 51, 104 (1983)], resulting in a good agreement. We also consider the situation of a nonthermally highly excited sample, predicting the occurrence of a large increase in the lifetime of the solitary wave excitation.

Use of thermodynamic coupling between antibody-antigen binding and phospholipid acyl chain phase transition energetics to predict immunoliposome targeting affinity.

Science.gov (United States)

Klegerman, Melvin E; Zou, Yuejiao; Golunski, Eva; Peng, Tao; Huang, Shao-Ling; McPherson, David D

2014-09-01

Thermodynamic analysis of ligand-target binding has been a useful tool for dissecting the nature of the binding mechanism and, therefore, potentially can provide valuable information regarding the utility of targeted formulations. Based on a consistent coupling of antibody-antigen binding and gel-liquid crystal transition energetics observed for antibody-phosphatidylethanolamine (Ab-PE) conjugates, we hypothesized that the thermodynamic parameters and the affinity for antigen of the Ab-PE conjugates could be effectively predicted once the corresponding information for the unconjugated antibody is determined. This hypothesis has now been tested in nine different antibody-targeted echogenic liposome (ELIP) preparations, where antibody is conjugated to dipalmitoylphosphatidylethanolamine (DPPE) head groups through a thioether linkage. Predictions were satisfactory (affinity not significantly different from the population of values found) in five cases (55.6%), but the affinity of the unconjugated antibody was not significantly different from the population of values found in six cases (66.7%), indicating that the affinities of the conjugated antibody tended not to deviate appreciably from those of the free antibody. While knowledge of the affinities of free antibodies may be sufficient to judge their suitability as targeting agents, thermodynamic analysis may still provide valuable information regarding their usefulness for specific applications.

Radionuclide behavior in water saturated porous media: Diffusion and infiltration coupling of thermodynamically and kinetically controlled radionuclide water - mineral interactions

International Nuclear Information System (INIS)

Spasennykh, M.Yu.; Apps, J.A.

1995-05-01

A model is developed describing one dimensional radionuclide transport in porous media coupled with locally reversible radionuclide water-mineral exchange reactions and radioactive decay. Problems are considered in which radionuclide transport by diffusion and infiltration processes occur in cases where radionuclide water-solid interaction are kinetically and thermodynamically controlled. The limits of Sr-90 and Cs-137 migration are calculated over a wide range of the problem variables (infiltration velocity, distribution coefficients, and rate constants of water-mineral radionuclide exchange reactions)

Thermodynamic properties of pressurized PH3 superconductor

Science.gov (United States)

Koka, S.; Rao, G. Venugopal

2018-05-01

The paper presents the superconducting thermodynamic functions determined for pressurized phosphorus trihydride (PH3). In particular, free energy difference ΔF, thermodynamic critical field Hc, specific heat etc. have been calculated using analytical expressions. The calculations were performed in the frame work of the strong-coupling formalism. The obtained dimensionless parameters: RΔ ≡ 2Δ(0)/kBTc, RC ≡ ΔC(Tc)/CN(Tc) and RH≡TcCN(Tc)/Hc2(0) are 4.05, 1.96 and 0.156 respectively, which significantly differ from the values arising from the BCS theory of superconductivity. The thermodynamic properties strongly depend on the depairing electron correlations and retardation effects.

Numerical simulation of flow-induced vibrations in tube bundles

International Nuclear Information System (INIS)

Elisabeth Longatte; Zaky Bendjeddou; Mhamed Souli

2005-01-01

Full text of publication follows: In many industrial components mechanical structures like rod cluster control assembly, fuel assembly and heat exchanger tube bundles are submitted to complex flows causing possible vibrations and damage. Fluid forces are usually split into two parts: structure motion independent forces and fluid-elastic forces coupled with tube motion and responsible for possible dynamic instability development leading to possible short term failures through high amplitude vibrations. Most classical fluid force identification methods rely on structure response experimental measurements associated with convenient data processes. Owing to recent improvements in Computational Fluid Dynamics (C.F.D.), numerical fluid force identification is now practicable in the presence of industrial configurations. The present paper is devoted to numerical simulation of flow-induced vibrations of tube bundles submitted to single-phase cross flows by using C.F.D. codes. Direct Numerical Simulation (D.N.S.), Arbitrary Lagrange Euler formulation (A.L.E.) and code coupling process are involved to predict fluid forces responsible for tube bundle vibrations in the presence of fluid structure and fluid-elastic coupling effects. In the presence of strong multi-physics coupling, simulation of flow-induced vibrations requires a fluid structure code coupling process. The methodology consists in solving in the same time thermohydraulics and mechanics problems by using an A.L.E. formulation for the fluid computation. The purpose is to take into account coupling between flow and structure motions in order to be able to capture coupling effects. From a numerical point of view, there are three steps in the computation: the fluid problem is solved on the computational domain; fluid forces acting on the moving tube are estimated; finally they are introduced in the structure solver providing the tube displacement that is used to actualize the fluid computational domain. Specific

State resolved vibrational relaxation modeling for strongly nonequilibrium flows

Science.gov (United States)

Boyd, Iain D.; Josyula, Eswar

2011-05-01

Vibrational relaxation is an important physical process in hypersonic flows. Activation of the vibrational mode affects the fundamental thermodynamic properties and finite rate relaxation can reduce the degree of dissociation of a gas. Low fidelity models of vibrational activation employ a relaxation time to capture the process at a macroscopic level. High fidelity, state-resolved models have been developed for use in continuum gas dynamics simulations based on computational fluid dynamics (CFD). By comparison, such models are not as common for use with the direct simulation Monte Carlo (DSMC) method. In this study, a high fidelity, state-resolved vibrational relaxation model is developed for the DSMC technique. The model is based on the forced harmonic oscillator approach in which multi-quantum transitions may become dominant at high temperature. Results obtained for integrated rate coefficients from the DSMC model are consistent with the corresponding CFD model. Comparison of relaxation results obtained with the high-fidelity DSMC model shows significantly less excitation of upper vibrational levels in comparison to the standard, lower fidelity DSMC vibrational relaxation model. Application of the new DSMC model to a Mach 7 normal shock wave in carbon monoxide provides better agreement with experimental measurements than the standard DSMC relaxation model.

Continuum Thermodynamics - Part II: Applications and Examples

Science.gov (United States)

Albers, Bettina; Wilmanski, Krzysztof

The intention by writing Part II of the book on continuum thermodynamics was the deepening of some issues covered in Part I as well as a development of certain skills in dealing with practical problems of oscopic processes. However, the main motivation for this part is the presentation of main facets of thermodynamics which appear when interdisciplinary problems are considered. There are many monographs on the subjects of solid mechanics and thermomechanics, on fluid mechanics and on coupled fields but most of them cover only special problems in great details which are characteristic for the chosen field. It is rather seldom that relations between these fields are discussed. This concerns, for instance, large deformations of the skeleton of porous materials with diffusion (e.g. lungs), couplings of deformable particles with the fluid motion in suspensions, couplings of adsorption processes and chemical reactions in immiscible mixtures with diffusion, various multi-component aspects of the motion, e.g. of avalanches, such as segregation processes, etc...

Thermodynamics of asymptotically safe theories

DEFF Research Database (Denmark)

Rischke, Dirk H.; Sannino, Francesco

2015-01-01

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

Statistical thermodynamics of alloys

CERN Document Server

Gokcen, N A

1986-01-01

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

Thermodynamics of hairy black holes in Lovelock gravity

Science.gov (United States)

Hennigar, Robie A.; Tjoa, Erickson; Mann, Robert B.

2017-02-01

We perform a thorough study of the thermodynamic properties of a class of Lovelock black holes with conformal scalar hair arising from coupling of a real scalar field to the dimensionally extended Euler densities. We study the linearized equations of motion of the theory and describe constraints under which the theory is free from ghosts/tachyons. We then consider, within the context of black hole chemistry, the thermodynamics of the hairy black holes in the Gauss-Bonnet and cubic Lovelock theories. We clarify the connection between isolated critical points and thermodynamic singularities, finding a one parameter family of these critical points which occur for well-defined thermodynamic parameters. We also report on a number of novel results, including `virtual triple points' and the first example of a `λ-line' — a line of second order phase transitions — in black hole thermodynamics.

Active control of annular flow-induced vibration of axisymmetric elastic beam by the local gap width control

International Nuclear Information System (INIS)

Takada, Shoji; Shintani, Atsuhiko; Ito, Tomohiro; Fujita, Katsuhisa

2011-01-01

Flow-induced vibration may occur in the structures such as elastic beams subjected to annular flow in the narrow passage. Once the flow-induced vibration occurs, vibration amplitude becomes larger, consequently it causes a lot of troubles such as fatigue or failure in mechanical structures. In this paper, for the purpose to avoid these troubles, the active control of vibration of an axisymmetric elastic beam subjected to annular flow is investigated. An air-pressured actuator is attached on the surface of the circular cylinder for the vibrational control. As the shape of the actuator changes by control, the gap width in narrow passage changes, which causes the change of the fluid pressure. Therefore, the vibration of the fluid-structure coupled system can be suppressed. The fluid-structure coupled equation based on the Euler-Bernoulli type of partial differential equation and the Navier-Stokes equations is analytically derived including control terms. By applying the optimal control law to the coupled system, the unstable behavior is stabilized. The stability of the coupled system is investigated by eigenvalue analyses of controlled coupled equations. Numerical simulations are performed to investigate the efficiency of the proposed control method. (author)

A broadband electromagnetic energy harvester with a coupled bistable structure

OpenAIRE

Zhu, Dibin; Beeby, Steve

2013-01-01

This paper investigates a broadband electromagnetic energy harvester with a coupled bistable structure. Both analytical model and experimental results showed that the coupled bistable structure requires lower excitation force to trigger bistable operation than conventional bistable structures. A compact electromagnetic vibration energy harvester with a coupled bistable structure was implemented and tested. It was excited under white noise vibrations. Experimental results showed that the coupl...

Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates

Energy Technology Data Exchange (ETDEWEB)

Hanson-Heine, Magnus W. D., E-mail: magnus.hansonheine@nottingham.ac.uk [School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD (United Kingdom)

2015-10-28

Carefully choosing a set of optimized coordinates for performing vibrational frequency calculations can significantly reduce the anharmonic correlation energy from the self-consistent field treatment of molecular vibrations. However, moving away from normal coordinates also introduces an additional source of correlation energy arising from mode-coupling at the harmonic level. The impact of this new component of the vibrational energy is examined for a range of molecules, and a method is proposed for correcting the resulting self-consistent field frequencies by adding the full coupling energy from connected pairs of harmonic and pseudoharmonic modes, termed vibrational self-consistent field (harmonic correlation). This approach is found to lift the vibrational degeneracies arising from coordinate optimization and provides better agreement with experimental and benchmark frequencies than uncorrected vibrational self-consistent field theory without relying on traditional correlated methods.

Landauer-Büttiker Approach to Strongly Coupled Quantum Thermodynamics: Inside-Outside Duality of Entropy Evolution

Science.gov (United States)

Bruch, Anton; Lewenkopf, Caio; von Oppen, Felix

2018-03-01

We develop a Landauer-Büttiker theory of entropy evolution in time-dependent, strongly coupled electron systems. The formalism naturally avoids the problem of the system-bath distinction by defining the entropy current in the attached leads. This current can then be used to infer changes of the entropy of the system which we refer to as the inside-outside duality. We carry out this program in an adiabatic expansion up to first order beyond the quasistatic limit. When combined with particle and energy currents, as well as the work required to change an external potential, our formalism provides a full thermodynamic description, applicable to arbitrary noninteracting electron systems in contact with reservoirs. This provides a clear understanding of the relation between heat and entropy currents generated by time-dependent potentials and their connection to the occurring dissipation.

Linear and nonlinear piezoelectric shunting strategies for vibration mitigation

Directory of Open Access Journals (Sweden)

Soltani P.

2014-01-01

Full Text Available This paper studies linear and nonlinear piezoelectric vibration absorbers that are designed based on the equal-peak method. A comparison between the performance of linear mechanical and electrical tuned vibration absorbers coupled to a linear oscillator is first performed. Nonlinearity is then introduced in the primary oscillator to which a new nonlinear electrical tuned vibration absorber is attached. Despite the frequency-energy dependence of nonlinear oscillations, we show that the nonlinear absorber is capable of effectively mitigating the vibrations of the nonlinear primary system in a large range of forcing amplitudes.

Modeling of coupling mechanism of wireless power transfer system and vibration phenomenon of receiver-coil in three-coil system

Directory of Open Access Journals (Sweden)

Suqi Liu

2017-11-01

Full Text Available Wireless power transfer (WPT via coupled magnetic resonances has become a focus recently, but the mechanisms responsible for such work are uncertain. We found that WPT system is a self-organization system by utilizing self-organization theory to judge. Firstly, the circuit model was established and transfer characteristic of a system was researched by utilizing circuit theories. Thus, with the introduction of entropy variable S, the energy equation of state can be established from the energy of the transmitter side and the energy of the receiver side. According to the energy equation of state, this paper obtains two equations when the reactance of the transmitter side and the receiver side equate to zero respectively. The vibration phenomenon of the receiver-coil in a three-coil WPT system was predicted and explained. Our findings illuminate the unusual self-organization in the WPT system and explain the vibration phenomenon of the receiver-coil in a three-coil WPT system.

Modeling of coupling mechanism of wireless power transfer system and vibration phenomenon of receiver-coil in three-coil system

Science.gov (United States)

Liu, Suqi; Tan, Jianping; Wen, Xue

2017-11-01

Wireless power transfer (WPT) via coupled magnetic resonances has become a focus recently, but the mechanisms responsible for such work are uncertain. We found that WPT system is a self-organization system by utilizing self-organization theory to judge. Firstly, the circuit model was established and transfer characteristic of a system was researched by utilizing circuit theories. Thus, with the introduction of entropy variable S, the energy equation of state can be established from the energy of the transmitter side and the energy of the receiver side. According to the energy equation of state, this paper obtains two equations when the reactance of the transmitter side and the receiver side equate to zero respectively. The vibration phenomenon of the receiver-coil in a three-coil WPT system was predicted and explained. Our findings illuminate the unusual self-organization in the WPT system and explain the vibration phenomenon of the receiver-coil in a three-coil WPT system.

Insight into the Am-O Phase Equilibria: A Thermodynamic Study Coupling High-Temperature XRD and CALPHAD Modeling.

Science.gov (United States)

Epifano, Enrica; Guéneau, Christine; Belin, Renaud C; Vauchy, Romain; Lebreton, Florent; Richaud, Jean-Christophe; Joly, Alexis; Valot, Christophe; Martin, Philippe M

2017-07-03

In the frame of minor actinide transmutation, americium can be diluted in UO 2 and (U, Pu)O 2 fuels burned in fast neutron reactors. The first mandatory step to foresee the influence of Am on the in-reactor behavior of transmutation targets or fuel is to have fundamental knowledge of the Am-O binary system and, in particular, of the AmO 2-x phase. In this study, we coupled HT-XRD (high-temperature X-ray diffraction) experiments with CALPHAD thermodynamic modeling to provide new insights into the structural properties and phase equilibria in the AmO 2-x -AmO 1.61+x -Am 2 O 3 domain. Because of this approach, we were able for the first time to assess the relationships between temperature, lattice parameter, and hypostoichiometry for fcc AmO 2-x . We showed the presence of a hyperstoichiometric existence domain for the bcc AmO 1.61+x phase and the absence of a miscibility gap in the fcc AmO 2-x phase, contrary to previous representations of the phase diagram. Finally, with the new experimental data, a new CALPHAD thermodynamic model of the Am-O system was developed, and an improved version of the phase diagram is presented.

Evaluation of coupling terms between intra- and intermolecular vibrations in coarse-grained normal-mode analysis: Does a stronger acid make a stiffer hydrogen bond?

Science.gov (United States)

Houjou, Hirohiko

2011-10-01

Using theory of harmonic normal-mode vibration analysis, we developed a procedure for evaluating the anisotropic stiffness of intermolecular forces. Our scheme for coarse-graining of molecular motions is modified so as to account for intramolecular vibrations in addition to relative translational/rotational displacement. We applied this new analytical scheme to four carboxylic acid dimers, for which coupling between intra- and intermolecular vibrations is crucial for determining the apparent stiffness of the intermolecular double hydrogen bond. The apparent stiffness constant was analyzed on the basis of a conjunct spring model, which defines contributions from true intermolecular stiffness and molecular internal stiffness. Consequently, the true intermolecular stiffness was in the range of 43-48 N m-1 for all carboxylic acids studied, regardless of the molecules' acidity. We concluded that the difference in the apparent stiffness can be attributed to differences in the internal stiffness of the respective molecules.

Thermodynamics of hairy black holes in Lovelock gravity

Energy Technology Data Exchange (ETDEWEB)

Hennigar, Robie A. [Department of Physics and Astronomy, University of Waterloo, Waterloo, Ontario, Canada, N2L 3G1 (Canada); Tjoa, Erickson [Division of Physics and Applied Physics, School of Physical and Mathematical Sciences,Nanyang Technological University, Singapore, 637371 (Singapore); Department of Physics and Astronomy, University of Waterloo, Waterloo, Ontario, Canada, N2L 3G1 (Canada); Mann, Robert B. [Department of Physics and Astronomy, University of Waterloo, Waterloo, Ontario, Canada, N2L 3G1 (Canada)

2017-02-14

We perform a thorough study of the thermodynamic properties of a class of Lovelock black holes with conformal scalar hair arising from coupling of a real scalar field to the dimensionally extended Euler densities. We study the linearized equations of motion of the theory and describe constraints under which the theory is free from ghosts/tachyons. We then consider, within the context of black hole chemistry, the thermodynamics of the hairy black holes in the Gauss-Bonnet and cubic Lovelock theories. We clarify the connection between isolated critical points and thermodynamic singularities, finding a one parameter family of these critical points which occur for well-defined thermodynamic parameters. We also report on a number of novel results, including ‘virtual triple points’ and the first example of a ‘λ-line’ — a line of second order phase transitions — in black hole thermodynamics.

Benefits of Spacecraft Level Vibration Testing

Science.gov (United States)

Gordon, Scott; Kern, Dennis L.

2015-01-01

NASA-HDBK-7008 Spacecraft Level Dynamic Environments Testing discusses the approaches, benefits, dangers, and recommended practices for spacecraft level dynamic environments testing, including vibration testing. This paper discusses in additional detail the benefits and actual experiences of vibration testing spacecraft for NASA Goddard Space Flight Center (GSFC) and Jet Propulsion Laboratory (JPL) flight projects. JPL and GSFC have both similarities and differences in their spacecraft level vibration test approach: JPL uses a random vibration input and a frequency range usually starting at 5 Hz and extending to as high as 250 Hz. GSFC uses a sine sweep vibration input and a frequency range usually starting at 5 Hz and extending only to the limits of the coupled loads analysis (typically 50 to 60 Hz). However, both JPL and GSFC use force limiting to realistically notch spacecraft resonances and response (acceleration) limiting as necessary to protect spacecraft structure and hardware from exceeding design strength capabilities. Despite GSFC and JPL differences in spacecraft level vibration test approaches, both have uncovered a significant number of spacecraft design and workmanship anomalies in vibration tests. This paper will give an overview of JPL and GSFC spacecraft vibration testing approaches and provide a detailed description of spacecraft anomalies revealed.

Thermodynamic properties of indan: Experimental and computational results

International Nuclear Information System (INIS)

Chirico, Robert D.; Steele, William V.; Kazakov, Andrei F.

2016-01-01

Highlights: • Heat capacities were measured for the temperature range (5 to 445) K. • Vapor pressures were measured for the temperature range (338 to 495) K. • Densities at saturation pressure were measured from T = (323 to 523) K. • Computed and experimentally derived properties for ideal gas entropies are in excellent accord. • Thermodynamic consistency analysis revealed anomalous literature data. - Abstract: Measurements leading to the calculation of thermodynamic properties in the ideal-gas state for indan (Chemical Abstracts registry number [496-11-7], 2,3-dihydro-1H-indene) are reported. Experimental methods were adiabatic heat-capacity calorimetry, differential scanning calorimetry, comparative ebulliometry, and vibrating-tube densitometry. Molar thermodynamic functions (enthalpies, entropies, and Gibbs energies) for the condensed and ideal-gas states were derived from the experimental studies at selected temperatures. Statistical calculations were performed based on molecular geometry optimization and vibrational frequencies calculated at the B3LYP/6-31+G(d, p) level of theory. Computed ideal-gas properties derived with the rigid-rotor harmonic-oscillator approximation are shown to be in excellent accord with ideal-gas entropies derived from thermophysical property measurements of this research, as well as with experimental heat capacities for the ideal-gas state reported in the literature. Literature spectroscopic studies and ab initio calculations report a range of values for the barrier to ring puckering. Results of the present work are consistent with a large barrier that allows use of the rigid-rotor harmonic-oscillator approximation for ideal-gas entropy and heat-capacity calculations, even with the stringent uncertainty requirements imposed by the calorimetric and physical property measurements reported here. All experimental results are compared with property values reported in the literature.

Response of the rf-extraction-wing balcony and floor, and the storage ring to forced and ambient vibration excitation and coupling to tunnel/basemat

International Nuclear Information System (INIS)

Jendrzejczyk, J.A.; Wambsganss, M.W.; Smith, R.K.; Rosas-Velez, P.

1993-08-01

To ensure successful operation of the APS, vibration of the storage ring quadrupole magnets must be limited to very low levels for frequencies >10 Hz. There will be many sources of vibration, such as pumps, fans, compressors, generators, and other rotating and reciprocating machinery when the APS is operational. In general, such vibration sources are isolated from the structural components and base foundations by vibration dampers and isolators. Pumps are typically mounted on seismic isolators, which are massive bases with response frequencies of <10 Hz, and fans are mounted with elastic-type isolators to minimize vibration coupling. The attenuation of expansion/isolation joints is a very important factor in predicting the response of the storage ring basemat to the various excitation sources. Several 75-hp pumps are located on the balcony of the rf extraction wing, which is close to the storage ring basemat. The pumps per se may prove to be a vibration excitation source of concern. Additional pumps will be placed in the RF extraction building and could add to the vibration levels. If the dynamic unbalance force of the pump motor, and the efficiency of the associated expansion joints were known, one could predict the response of the storage ring basemat. This information would also be useful in determining the placement of additional pumps. This report discusses vibration tests and measurements that were performed on July 28, 1993, in the rf extraction building. The purpose of the investigation was to study the efficiency of two specific expansion joints: (1) the joint that separates a structural column pad from the extraction wing floor, and (2) the joint that separates the extraction wing floor from the roof of the storage ring tunnel. A small electrodynamic exciter, with a maximum RMS force output of ∼0.5 lb at the frequencies of interest, was used

Simulating metabolism with statistical thermodynamics.

Science.gov (United States)

Cannon, William R

2014-01-01

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

Molecular Origin of the Vibrational Structure of Ice Ih.

Science.gov (United States)

Moberg, Daniel R; Straight, Shelby C; Knight, Christopher; Paesani, Francesco

2017-06-15

An unambiguous assignment of the vibrational spectra of ice I h remains a matter of debate. This study demonstrates that an accurate representation of many-body interactions between water molecules, combined with an explicit treatment of nuclear quantum effects through many-body molecular dynamics (MB-MD), leads to a unified interpretation of the vibrational spectra of ice I h in terms of the structure and dynamics of the underlying hydrogen-bond network. All features of the infrared and Raman spectra in the OH stretching region can be unambiguously assigned by taking into account both the symmetry and the delocalized nature of the lattice vibrations as well as the local electrostatic environment experienced by each water molecule within the crystal. The high level of agreement with experiment raises prospects for predictive MB-MD simulations that, complementing analogous measurements, will provide molecular-level insights into fundamental processes taking place in bulk ice and on ice surfaces under different thermodynamic conditions.

State-to-state time-of-flight measurements of NO scattering from Au(111): direct observation of translation-to-vibration coupling in electronically nonadiabatic energy transfer.

Science.gov (United States)

Golibrzuch, Kai; Shirhatti, Pranav R; Altschäffel, Jan; Rahinov, Igor; Auerbach, Daniel J; Wodtke, Alec M; Bartels, Christof

2013-09-12

Translational motion is believed to be a spectator degree of freedom in electronically nonadiabatic vibrational energy transfer between molecules and metal surfaces, but the experimental evidence available to support this view is limited. In this work, we have experimentally determined the translational inelasticity in collisions of NO molecules with a single-crystal Au(111) surface-a system with strong electronic nonadiabaticity. State-to-state molecular beam surface scattering was combined with an IR-UV double resonance scheme to obtain high-resolution time-of-flight data. The measurements include vibrationally elastic collisions (v = 3→3, 2→2) as well as collisions where one or two quanta of molecular vibration are excited (2→3, 2→4) or de-excited (2→1, 3→2, 3→1). In addition, we have carried out comprehensive measurements of the effects of rotational excitation on the translational energy of the scattered molecules. We find that under all conditions of this work, the NO molecules lose a large fraction (∼0.45) of their incidence translational energy to the surface. Those molecules that undergo vibrational excitation (relaxation) during the collision recoil slightly slower (faster) than vibrationally elastically scattered molecules. The amount of translational energy change depends on the surface temperature. The translation-to-rotation coupling, which is well-known for v = 0→0 collisions, is found to be significantly weaker for vibrationally inelastic than elastic channels. Our results clearly show that the spectator view of the translational motion in electronically nonadiabatic vibrational energy transfer between NO and Au(111) is only approximately correct.

Thermodynamic Analysis of Chemically Reacting Mixtures-Comparison of First and Second Order Models.

Science.gov (United States)

Pekař, Miloslav

2018-01-01

Recently, a method based on non-equilibrium continuum thermodynamics which derives thermodynamically consistent reaction rate models together with thermodynamic constraints on their parameters was analyzed using a triangular reaction scheme. The scheme was kinetically of the first order. Here, the analysis is further developed for several first and second order schemes to gain a deeper insight into the thermodynamic consistency of rate equations and relationships between chemical thermodynamic and kinetics. It is shown that the thermodynamic constraints on the so-called proper rate coefficient are usually simple sign restrictions consistent with the supposed reaction directions. Constraints on the so-called coupling rate coefficients are more complex and weaker. This means more freedom in kinetic coupling between reaction steps in a scheme, i.e., in the kinetic effects of other reactions on the rate of some reaction in a reacting system. When compared with traditional mass-action rate equations, the method allows a reduction in the number of traditional rate constants to be evaluated from data, i.e., a reduction in the dimensionality of the parameter estimation problem. This is due to identifying relationships between mass-action rate constants (relationships which also include thermodynamic equilibrium constants) which have so far been unknown.

Structure, conformations, vibrations, and ideal-gas properties of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic pairs and constituent ions.

Science.gov (United States)

Paulechka, Yauheni U; Kabo, Gennady J; Emel'yanenko, Vladimir N

2008-12-11

Energies, geometries, and frequencies of normal vibrations have been calculated by quantum-chemical methods for different conformers of a bis(trifluoromethylsulfonyl)imide anion (NTf2-), 1-alkyl-3-methylimidazolium cations ([C(n)mim]+, n = 2, 4, 6, 8), and [C(n)mim]NTf2 ionic pairs. The assignment of frequencies for NTf2-, [C2mim]+, and [C4mim]+ in the vibrational spectra of ionic liquids have been performed. Thermodynamic properties of [C(n)mim]NTf2, [C(n)mim]+, and NTf2- in the gas state have been calculated by the statistical thermodynamic methods. The resulting entropies are in satisfactory agreement with the values obtained from the experimental data previously reported in literature.

Online Identification and Verification of the Elastic Coupling Torsional Stiffness

Directory of Open Access Journals (Sweden)

Wanyou Li

2016-01-01

Full Text Available To analyze the torsional vibration of a diesel engine shaft, the torsional stiffness of the flexible coupling is a key kinetic parameter. Since the material properties of the elastic element of the coupling might change after a long-time operation due to the severe working environment or improper use and the variation of such properties will change dynamic feature of the coupling, it will cause a relative large calculation error of torsional vibration to the shaft system. Moreover, the torsional stiffness of the elastic coupling is difficult to be determined, and it is inappropriate to measure this parameter by disassembling the power unit while it is under normal operation. To solve these problems, this paper comes up with a method which combines the torsional vibration test with the calculation of the diesel shafting and uses the inherent characteristics of shaft torsional vibration to identify the dynamic stiffness of the elastic coupling without disassembling the unit. Analysis results show that it is reasonable and feasible to identify the elastic coupling dynamic torsional stiffness with this method and the identified stiffness is accurate. Besides, this method provides a convenient and practical approach to examine the dynamic behavior of the long running elastic coupling.

The influence of molecular rotation on vibration--translation energy transfer

International Nuclear Information System (INIS)

McKenzie, R.L.

1977-01-01

The role of molecular rotations in the exchange of vibrational and translational energy is investigated for collisions between anharmonic diatomic molecules and structureless atoms. A three-dimensional, semiclassical, impact parameter description is applied with emphasis directed towards the influence of rotational coupling on the net rate of vibrational energy transfer summed over all final rotational states. These results are then related to the predictions of an equivalent collinear collision model, and their comparison allows an evaluation of the collinear approximation. The mechanisms of vibrational energy transfer including rotational transitions are shown to be separable into three classes, with the molecules belonging to each class identified first and foremost by their ratio of fundamental vibrational and rotational frequencies, ω/sub e//B/sub e/, and second by the proximity of their initial state to a near-resonant vibration--rotation transition with a small change in angular momentum. While the dynamics of molecules with ω/sub e//B/sub e/ ratios that are comparable to the range of angular momentum transitions having strong coupling are found to require a complete three-dimensional description, the rates of vibrational energy transfer in molecules with large ω/sub e//B/sub e/ ratios appear to be well approximated by a collinear collision model

Local thermodynamics of a magnetized, anisotropic plasma

International Nuclear Information System (INIS)

Hazeltine, R. D.; Mahajan, S. M.; Morrison, P. J.

2013-01-01

An expression for the internal energy of a fluid element in a weakly coupled, magnetized, anisotropic plasma is derived from first principles. The result is a function of entropy, particle density and magnetic field, and as such plays the role of a thermodynamic potential: it determines in principle all thermodynamic properties of the fluid element. In particular it provides equations of state for the magnetized plasma. The derivation uses familiar fluid equations, a few elements of kinetic theory, the MHD version of Faraday's law, and certain familiar stability and regularity conditions.

Methods of performing downhole operations using orbital vibrator energy sources

Science.gov (United States)

Cole, Jack H.; Weinberg, David M.; Wilson, Dennis R.

2004-02-17

Methods of performing down hole operations in a wellbore. A vibrational source is positioned within a tubular member such that an annulus is formed between the vibrational source and an interior surface of the tubular member. A fluid medium, such as high bulk modulus drilling mud, is disposed within the annulus. The vibrational source forms a fluid coupling with the tubular member through the fluid medium to transfer vibrational energy to the tubular member. The vibrational energy may be used, for example, to free a stuck tubular, consolidate a cement slurry and/or detect voids within a cement slurry prior to the curing thereof.

Analytical model of internally coupled ears

DEFF Research Database (Denmark)

Vossen, Christine; Christensen-Dalsgaard, Jakob; Leo van Hemmen, J

2010-01-01

Lizards and many birds possess a specialized hearing mechanism: internally coupled ears where the tympanic membranes connect through a large mouth cavity so that the vibrations of the tympanic membranes influence each other. This coupling enhances the phase differences and creates amplitude...... additionally provides the opportunity to incorporate the effect of the asymmetrically attached columella, which leads to the activation of higher membrane vibration modes. Incorporating this effect, the analytical model can explain measurements taken from the tympanic membrane of a living lizard, for example...

Coupled thermal, structural and vibrational analysis of a hypersonic engine for flight test

Energy Technology Data Exchange (ETDEWEB)

Sook-Ying, Ho [Defence Science and Technology Organisation, SA (Australia); Paull, A. [Queensland Univ., Dept. of Mechanical Engineering (Australia)

2006-07-15

This paper describes a relatively simple and quick method for implementing aerodynamic heating models into a finite element code for non-linear transient thermal-structural and thermal-structural-vibrational analyses of a Mach 10 generic HyShot scram-jet engine. The thermal-structural-vibrational response of the engine was studied for the descent trajectory from 60 to 26 km. Aerodynamic heating fluxes, as a function of spatial position and time for varying trajectory points, were implemented in the transient heat analysis. Additionally, the combined effect of varying dynamic pressure and thermal loads with altitude was considered. This aero-thermal-structural analysis capability was used to assess the temperature distribution, engine geometry distortion and yielding of the structural material due to aerodynamic heating during the descent trajectory, and for optimising the wall thickness, nose radius of leading edge, etc. of the engine intake. A structural vibration analysis was also performed following the aero-thermal-structural analysis to determine the changes in natural frequencies of the structural vibration modes that occur at the various temperatures associated with the descent trajectory. This analysis provides a unique and relatively simple design strategy for predicting and mitigating the thermal-structural-vibrational response of hypersonic engines. (authors)

Modeling of coupled thermodynamic and geomechanical performance of underground compressed air energy storage in lined rock caverns

Energy Technology Data Exchange (ETDEWEB)

Rutqvist, Jonny; Kim, Hyung-Mok; Ryu, Dong-Woo; Synn, Joong-Ho; Song, Won-Kyong

2012-06-01

We applied coupled nonisothermal, multiphase fluid flow and geomechanical numerical modeling to study the coupled thermodynamic and geomechanical performance of underground compressed air energy storage (CAES) in concrete-lined rock caverns. The paper focuses on CAES in lined caverns at relatively shallow depth (e.g., 100 m depth) in which a typical CAES operational pressure of 5 to 8 MPa is significantly higher than both ambient fluid pressure and in situ stress. We simulated a storage operation that included cyclic compression and decompression of air in the cavern, and investigated how pressure, temperature and stress evolve over several months of operation. We analyzed two different lining options, both with a 50 cm thick low permeability concrete lining, but in one case with an internal synthetic seal such as steel or rubber. For our simulated CAES system, the thermodynamic analysis showed that 96.7% of the energy injected during compression could be recovered during subsequent decompression, while 3.3% of the energy was lost by heat conduction to the surrounding media. Our geomechanical analysis showed that tensile effective stresses as high as 8 MPa could develop in the lining as a result of the air pressure exerted on the inner surface of the lining, whereas thermal stresses were relatively smaller and compressive. With the option of an internal synthetic seal, the maximum effective tensile stress was reduced from 8 to 5 MPa, but was still in substantial tension. We performed one simulation in which the tensile tangential stresses resulted in radial cracks and air leakage though the lining. This air leakage, however, was minor (about 0.16% of the air mass loss from one daily compression) in terms of CAES operational efficiency, and did not significantly impact the overall energy balance of the system. However, despite being minor in terms of energy balance, the air leakage resulted in a distinct pressure increase in the surrounding rock that could be

Simplified analysis method for vibration of fusion reactor components with magnetic damping

International Nuclear Information System (INIS)

Tanaka, Yoshikazu; Horie, Tomoyoshi; Niho, Tomoya

2000-01-01

This paper describes two simplified analysis methods for the magnetically damped vibration. One is the method modifying the result of finite element uncoupled analysis using the coupling intensity parameter, and the other is the method using the solution and coupled eigenvalues of the single-degree-of-freedom coupled model. To verify these methods, numerical analyses of a plate and a thin cylinder are performed. The comparison between the results of the former method and the finite element tightly coupled analysis show almost satisfactory agreement. The results of the latter method agree very well with the finite element tightly coupled results because of the coupled eigenvalues. Since the vibration with magnetic damping can be evaluated using these methods without finite element coupled analysis, these approximate methods will be practical and useful for the wide range of design analyses taking account of the magnetic damping effect

Physical model study of neutron noise induced by vibration of reactor internals

International Nuclear Information System (INIS)

Liu Jinhui; Gu Fangyu

1999-01-01

The author presents a physical model of neutron noise induced by reactor internals vibration in frequency domain. Based on system control theory, the reactor dynamic equations are coupled with random vibration equation, and non-linear terms are also taken into accounted while treating the random vibration. Experiments carried out on a zero-power reactor show that the model can be used to describe dynamic character of neutron noise induced by internals' vibration. The model establishes a method to help to determine internals'vibration features, and to diagnosis anomalies through neutron noise

Thermodynamics of phonon-modulated tunneling centers

International Nuclear Information System (INIS)

Junker, W.; Wagner, M.

1989-01-01

In recent years tunneling centers have frequently been used to explain the unusual thermodynamic properties of disordered materials; in these approaches, however, the effect of the tunneling-phonon interaction is neglected. The present study considers the archetype model of phono-assisted tunneling, which is well known from other areas of tunneling physics (quantum diffusion, etc.). It is shown that the full thermodynamic information can be rigorously extracted from a single Green function. An extended factorization procedure beyond Hartree-Fock is introduced, which is checked by sum rules as well as by exact Goldberger-Adams expansions. The phonon-modulated internal energy and specific heat are calculated for different power-law coupling setups

On the intermolecular vibrational coupling, hydrogen bonding, and librational freedom of water in the hydration shell of mono- and bivalent anions.

Science.gov (United States)

Ahmed, Mohammed; Namboodiri, V; Singh, Ajay K; Mondal, Jahur A

2014-10-28

The hydration energy of an ion largely resides within the first few layers of water molecules in its hydration shell. Hence, it is important to understand the transformation of water properties, such as hydrogen-bonding, intermolecular vibrational coupling, and librational freedom in the hydration shell of ions. We investigated these properties in the hydration shell of mono- (Cl(-) and I(-)) and bivalent (SO4(2-) and CO3(2-)) anions by using Raman multivariate curve resolution (Raman-MCR) spectroscopy in the OH stretch, HOH bend, and [bend+librational] combination bands of water. Raman-MCR of aqueous Na-salt (NaCl, NaI, Na2SO4, and Na2CO3) solutions provides ion-correlated spectra (IC-spectrum) which predominantly bear the vibrational characteristics of water in the hydration shell of respective anions. Comparison of these IC-spectra with the Raman spectrum of bulk water in different spectral regions reveals that the water is vibrationally decoupled with its neighbors in the hydration shell. Hydrogen-bond strength and librational freedom also vary with the nature of anion: hydrogen-bond strength, for example, decreases as CO3(2-) > SO4(2-) > bulk water ≈ Cl(-) > I(-); and the librational freedom increases as CO3(2-) ≈ SO4(2-) water water in the hydration shell of anions.

Thermodynamic Cconstraints on Coupled Carbonate-Pyrite Weathering Dynamics and Carbon Fluxes

Science.gov (United States)

Winnick, M.; Maher, K.

2017-12-01

Chemical weathering within the critical zone regulates global biogeochemical cycles, atmospheric composition, and the supply of key nutrients to terrestrial and aquatic ecosystems. Recent studies suggest that thermodynamic limits on solute production act as a first-order control on global chemical weathering rates; however, few studies have addressed the factors that set these thermodynamic limits in natural systems. In this presentation, we investigate the effects of soil CO2 concentrations and pyrite oxidation rates on carbonate dissolution and associated carbon fluxes in the East River watershed in Colorado, using concentration-discharge relationships and thermodynamic constraints. Within the shallow subsurface, soil respiration rates and moisture content determine the extent of carbonic acid-promoted carbonate dissolution through their modulation of soil pCO2 and the balance of open- v. closed-system weathering processes. At greater depths, pyrite oxidation generates sulfuric acid, which alters the approach to equilibrium of infiltrating waters. Through comparisons of concentration-discharge data and reactive transport model simulations, we explore the conditions that determine whether sulfuric acid reacts to dissolve additional carbonate mineral or instead reacts with alkalinity already in solution - the balance of which determines watershed carbon flux budgets. Our study highlights the importance of interactions between the chemical structure of the critical zone and the hydrologic regulation of flowpaths in determining concentration-discharge relationships and overall carbon fluxes.

Damage and failure detection of composites using optical fiber vibration sensor

International Nuclear Information System (INIS)

Yang, Y. C.; Han, K. S.

2001-01-01

An intensity-based optical fiber vibration sensor is applied to detect and evaluate damages and fiber failure of composites. The optical fiber vibration sensor is constructed by placing two cleaved fiber end, one of which is cantilevered in a hollow glass tube. The movement of the cantilevered section lags behind the rest of the sensor in response to an applied vibration and the amount of light coupled between the two fibers is thereby modulated. Vibration characteristics of the optical fiber vibration sensor are investigated. Surface mounted optical fiber vibration sensor is used in tensile and indentation test. Experimental results show that the optical fiber sensor can detect damages and fiber failure of composites correctly

Thermodynamic database development: Al-Am-Ga-Pu-U

Energy Technology Data Exchange (ETDEWEB)

Perron, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences; Turchi, P. E. A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences; Landa, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences; Soderlind, P. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences

2014-03-17

The goal of this study is about the thermodynamic re-assessment of the Plutonium- Uranium (Pu-U) system as a first step leading to the development of a plutonium-based thermodynamic database (i.e., Pu with Al, Am, Ga, Mo, U…) with resulting phase diagrams and associated thermodynamic data. Indeed, phase stability trends and phase diagrams of multi-component nuclear materials are crucial for predicting properties and performance under normal, hypothetical or even accidental conditions. This work is based on a coupling between ab initio energetics, phenomenological thermodynamics models - based on the CALPHAD (CALculation of PHAse Diagrams) approach - and the use of the Thermo-Calc software, together with experimental data (whenever available). The present report summarizes results obtained (quarter period: 10/07/2013-01/07/2014) under the auspices of an agreement between CEA/DAM and NNSA/DP on cooperation in fundamental science supporting stockpile stewardship (P182).

Shock and vibration environments for large shipping containers on rail cars and trucks

International Nuclear Information System (INIS)

Magnuson, C.F.; Wilson, L.T.

1977-06-01

The purpose of this study was to provide definitions of shock and vibration environment to which fissile material shipping containers may be exposed during normal shipment by truck and rail cars. The definitions of vibration, shock superimposed on vibration and rail coupling shock result from existing data. The dependence of shock environment, from rail coupling operations, on parameters like cargo weight and shock attenuation couplers was also studied using spring-mass models. These studies show that for rail cars equipped with standard draft gear, the cargo response decreases with increased cargo weight until the springs bottom out. For rail cars equipped with shock attenuation couplers, cargo weight has little effect on cargo response. The study also shows the importance of matching couplers and tiedown stiffnesses to decrease the cargo response. Vibration and shock data samples have been obtained during truck shipment of heavy cargo and the data will be presented in subsequent reports. Similar data need to be obtained for rail shipment of heavy cargo and during rail coupling operations with heavy cargo

Coupled Vibration of Unshrouded Centrifugal Compressor Impellers. Part II: Computation of Vibration Behavior

Directory of Open Access Journals (Sweden)

Dirk Hagelstein

2000-01-01

Full Text Available The increased use of small gas turbines and turbochargers in different technical fields has led to the development of highly-loaded centrifugal compressors with extremely thin blades. Due to high rotational speed and the correspondingly high centrifugal loads, the shape of the impeller hub must also be optimized. This has led to a reduction of the thickness of the impeller disc in the outlet region. The thin parts of the impeller are very sensitive and may be damaged by the excitation of dangerous blade vibrations.

GENERIC Integrators: Structure Preserving Time Integration for Thermodynamic Systems

Science.gov (United States)

Öttinger, Hans Christian

2018-04-01

Thermodynamically admissible evolution equations for non-equilibrium systems are known to possess a distinct mathematical structure. Within the GENERIC (general equation for the non-equilibrium reversible-irreversible coupling) framework of non-equilibrium thermodynamics, which is based on continuous time evolution, we investigate the possibility of preserving all the structural elements in time-discretized equations. Our approach, which follows Moser's [1] construction of symplectic integrators for Hamiltonian systems, is illustrated for the damped harmonic oscillator. Alternative approaches are sketched.

The thermodynamic properties of benzothiazole and benzoxazole

Science.gov (United States)

Steele, W. V.; Chirico, R. D.; Knipmeyer, S. E.; Nguyen, A.

1991-08-01

This research program, funded by the Department of Energy, Office of Fossil Energy, Advanced Extraction and Process Technology, provides accurate experimental thermochemical and thermophysical properties for key organic diheteroatom-containing compounds present in heavy petroleum feedstocks, and applies the experimental information to thermodynamic analyses of key hydrodesulfurization, hydrodenitrogenation, and hydrodeoxygenation reaction networks. Thermodynamic analyses, based on accurate information, provide insights for the design of cost-effective methods of heteroatom removal. The results reported here, and in a companion report to be completed, will point the way to the development of new methods of heteroatom removal from heavy petroleum. Measurements leading to the calculation of the ideal-gas thermodynamic properties are reported for benzothiazole and benzoxazole. Experimental methods included combustion calorimetry, adiabatic heat-capacity calorimetry, comparative ebulliometry, inclinded-piston gauge manometry, and differential-scanning calorimetry (d.s.c). Critical property estimates are made for both compounds. Entropies, enthalpies, and Gibbs energies of formation were derived for the ideal gas for both compounds for selected temperatures between 280 K and near 650 K. The Gibbs energies of formation will be used in a subsequent report in thermodynamic calculations to study the reaction pathways for the removal of the heteratoms by hydrogenolysis. The results obtained in this research are compared with values present in the literature. The failure of a previous adiabatic heat capacity study to see the phase transition in benzothiazole is noted. Literature vibrational frequency assignments were used to calculate ideal gas entropies in the temperature range reported here for both compounds. Resulting large deviations show the need for a revision of those assignments.

Electromagnetic Vibration Energy Harvesting Devices Architectures, Design, Modeling and Optimization

CERN Document Server

Spreemann, Dirk

2012-01-01

Electromagnetic vibration transducers are seen as an effective way of harvesting ambient energy for the supply of sensor monitoring systems. Different electromagnetic coupling architectures have been employed but no comprehensive comparison with respect to their output performance has been carried out up to now. Electromagnetic Vibration Energy Harvesting Devices introduces an optimization approach which is applied to determine optimal dimensions of the components (magnet, coil and back iron). Eight different commonly applied coupling architectures are investigated. The results show that correct dimensions are of great significance for maximizing the efficiency of the energy conversion. A comparison yields the architectures with the best output performance capability which should be preferably employed in applications. A prototype development is used to demonstrate how the optimization calculations can be integrated into the design–flow. Electromagnetic Vibration Energy Harvesting Devices targets the design...

A broadband electromagnetic energy harvester with a coupled bistable structure

International Nuclear Information System (INIS)

Zhu, D; Beeby, S P

2013-01-01

This paper investigates a broadband electromagnetic energy harvester with a coupled bistable structure. Both analytical model and experimental results showed that the coupled bistable structure requires lower excitation force to trigger bistable operation than conventional bistable structures. A compact electromagnetic vibration energy harvester with a coupled bistable structure was implemented and tested. It was excited under white noise vibrations. Experimental results showed that the coupled bistable energy harvester can achieve bistable operation with lower excitation amplitude and generate more output power than both conventional bistable and linear energy harvesters under white noise excitation

Modal Vibration Control in Periodic Time-Varying Structures with Focus on Rotor Blade Systems

DEFF Research Database (Denmark)

Christensen, Rene Hardam; Santos, Ilmar

2004-01-01

of active modal controllers. The main aim is to reduce vibrations in periodic time-varying structures. Special emphasis is given to vibration control of coupled bladed rotor systems. A state feedback modal control law is developed based on modal analysis in periodic time-varying structures. The first step...... in the procedure is a transformation of the model into a time-invariant modal form by applying the modal matrices, which are also periodic time-variant. Due to coupled rotor and blade motions complex vibration modes occur in the modal transformed state space model. This implies that the modal transformed model...

A Coupled Helicopter Rotor/Fuselage Dynamics Model Using Finite Element Multi-body

Directory of Open Access Journals (Sweden)

Cheng Qi-you

2016-01-01

Full Text Available To develop a coupled rotor/flexible fuselage model for vibration reduction studies, the equation of coupled rotor-fuselage is set up based on the theory of multi-body dynamics, and the dynamic analysis model is established with the software MSC.ADMAS and MSC.NASTRAN. The frequencies and vibration acceleration responses of the system are calculated with the model of coupled rotor-fuselage, and the results are compared with those of uncoupled modeling method. Analysis results showed that compared with uncoupled model, the dynamic characteristic obtained by the model of coupled rotor-fuselage are some different. The intrinsic frequency of rotor is increased with the increase of rotational velocities. The results also show that the flying speed has obvious influence on the vibration acceleration responses of the fuselage. The vibration acceleration response in the vertical direction is much higher at the low speed and high speed flight conditions.

Vibrational properties of organic donor-acceptor molecular crystals: Anthracene-pyromellitic-dianhydride (PMDA) as a case study

KAUST Repository

Fonari, A.; Corbin, N. S.; Vermeulen, D.; Goetz, K. P.; Jurchescu, O. D.; McNeil, L. E.; Bredas, Jean-Luc; Coropceanu, V.

2015-01-01

We establish a reliable quantum-mechanical approach to evaluate the vibrational properties of donor-acceptor molecular crystals. The anthracene-PMDA (PMDA = pyromellitic dianhydride) crystal, where anthracene acts as the electron donor and PMDA as the electron acceptor, is taken as a representative system for which experimental non-resonance Raman spectra are also reported. We first investigate the impact that the amount of nonlocal Hartree-Fock exchange (HFE) included in a hybrid density functional has on the geometry, normal vibrational modes, electronic coupling, and electron-vibrational (phonon) couplings. The comparison between experimental and theoreticalRaman spectra indicates that the results based on the αPBE functional with 25%-35% HFE are in better agreement with the experimental results compared to those obtained with the pure PBE functional. Then, taking αPBE with 25% HFE, we assign the vibrational modes and examine their contributions to the relaxation energy related to the nonlocal electron-vibration interactions. The results show that the largest contribution (about 90%) is due to electron interactions with low-frequency vibrational modes. The relaxation energy in anthracene-PMDA is found to be about five times smaller than the electronic coupling.

Vibrational properties of organic donor-acceptor molecular crystals: Anthracene-pyromellitic-dianhydride (PMDA) as a case study

KAUST Repository

Fonari, A.

2015-12-10

We establish a reliable quantum-mechanical approach to evaluate the vibrational properties of donor-acceptor molecular crystals. The anthracene-PMDA (PMDA = pyromellitic dianhydride) crystal, where anthracene acts as the electron donor and PMDA as the electron acceptor, is taken as a representative system for which experimental non-resonance Raman spectra are also reported. We first investigate the impact that the amount of nonlocal Hartree-Fock exchange (HFE) included in a hybrid density functional has on the geometry, normal vibrational modes, electronic coupling, and electron-vibrational (phonon) couplings. The comparison between experimental and theoreticalRaman spectra indicates that the results based on the αPBE functional with 25%-35% HFE are in better agreement with the experimental results compared to those obtained with the pure PBE functional. Then, taking αPBE with 25% HFE, we assign the vibrational modes and examine their contributions to the relaxation energy related to the nonlocal electron-vibration interactions. The results show that the largest contribution (about 90%) is due to electron interactions with low-frequency vibrational modes. The relaxation energy in anthracene-PMDA is found to be about five times smaller than the electronic coupling.

Isotopic labeling as a tool to establish intramolecular vibrational coupling: The reaction of 2-propanol on Mo(110)

International Nuclear Information System (INIS)

Uvdal, P.; Wiegand, B.C.; Serafin, J.G.; Friend, C.M.

1992-01-01

The reactions of 2-propanol on Mo(110) were investigated using temperature programmed reaction, high resolution electron energy loss, and x-ray photoelectron spectroscopies. 2-Propanol forms 2-propoxide upon adsorption at 120 K on Mo(110). The 2-propoxide intermediate deoxygenates via selective γ C--H bond scission to eliminate propene as well as C--O bond hydrogenolysis to form trace amounts of propane. The C--O bond of 2-propoxide is estimated to be nearly perpendicular to the surface. Selective isotopic labeling was used to establish the coupling between the C--O stretch and modes associated with the hydrocarbon framework. The degree of coupling was strongly affected by bonding to the surface, primarily due to weakening of the C--O bond when 2-propoxide is bound to Mo(110). Selective isotopic labeling was, therefore, essential in making vibrational assignments and in identifying key reaction steps. Only a small kinetic isotope effect was observed during reaction of (CD 3 )(CH 3 )CHOH, consistent with a substantial component of C--O bond breaking in the transition state for propene elimination. Coupling of the C--O stretch to motion of the methyl group is also suggested to be important in the transition state for propene elimination

Structural, vibrational, electronic investigations and quantum chemical studies of 2-amino-4-methoxybenzothiazole

Science.gov (United States)

Arjunan, V.; Raj, Arushma; Santhanam, R.; Marchewka, M. K.; Mohan, S.

2013-02-01

Extensive vibrational investigations of 2-amino-4-methoxybenzothiazole have been carried out with FTIR and FT-Raman spectral techniques. The electronic structure of the molecule has been analysed by UV-Visible and NMR spectroscopies. The DFT studies were carried out with B3LYP and HF methods utilising 6-31G(d,p), 6-311++G(d,p) and cc-pVDZ basis sets to determine the structural, thermodynamical, vibrational, electronic characteristics of the compound and also to understand the electronic and steric influence of the methoxy amino groups on the skeletal frequencies. The mixing of the fundamental modes was determined with the help of total energy distribution (TED). The energies of the frontier molecular orbitals have also been determined. The kinetic and thermodynamic stability and chemical hardness of the molecule have been determined. Complete NBO analysis was also carried out to find out the intramolecular electronic interactions and their stabilisation energy. 1H and 13C NMR chemical shifts and the electronic transitions of the molecule are also discussed.

Structural, vibrational, electronic investigations and quantum chemical studies of 2-amino-4-methoxybenzothiazole.

Science.gov (United States)

Arjunan, V; Raj, Arushma; Santhanam, R; Marchewka, M K; Mohan, S

2013-02-01

Extensive vibrational investigations of 2-amino-4-methoxybenzothiazole have been carried out with FTIR and FT-Raman spectral techniques. The electronic structure of the molecule has been analysed by UV-Visible and NMR spectroscopies. The DFT studies were carried out with B3LYP and HF methods utilising 6-31G(d,p), 6-311++G(d,p) and cc-pVDZ basis sets to determine the structural, thermodynamical, vibrational, electronic characteristics of the compound and also to understand the electronic and steric influence of the methoxy amino groups on the skeletal frequencies. The mixing of the fundamental modes was determined with the help of total energy distribution (TED). The energies of the frontier molecular orbitals have also been determined. The kinetic and thermodynamic stability and chemical hardness of the molecule have been determined. Complete NBO analysis was also carried out to find out the intramolecular electronic interactions and their stabilisation energy. (1)H and (13)C NMR chemical shifts and the electronic transitions of the molecule are also discussed. Copyright © 2012 Elsevier B.V. All rights reserved.

Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis.

Science.gov (United States)

Scribano, Yohann; Lauvergnat, David M; Benoit, David M

2010-09-07

In this paper, we couple a numerical kinetic-energy operator approach to the direct-vibrational self-consistent field (VSCF)/vibrational configuration interaction (VCI) method for the calculation of vibrational anharmonic frequencies. By combining this with fast-VSCF, an efficient direct evaluation of the ab initio potential-energy surface (PES), we introduce a general formalism for the computation of vibrational bound states of molecular systems exhibiting large-amplitude motion such as methyl-group torsion. We validate our approach on an analytical two-dimensional model and apply it to the methanol molecule. We show that curvilinear coordinates lead to a significant improvement in the VSCF/VCI description of the torsional frequency in methanol, even for a simple two-mode coupling expansion of the PES. Moreover, we demonstrate that a curvilinear formulation of the fast-VSCF/VCI scheme improves its speed by a factor of two and its accuracy by a factor of 3.

The role of ro-vibrational coupling in the revival dynamics of diatomic molecular wave packets

International Nuclear Information System (INIS)

Banerji, J; Ghosh, Suranjana

2006-01-01

We study the revival and fractional revivals of a diatomic molecular wave packet of circular states whose weighing coefficients are peaked about a vibrational quantum number ν-bar and a rotational quantum number j-bar. Furthermore, we show that the interplay between the rotational and vibrational motion is determined by a parameter γ =√D/C, where D is the dissociation energy and C is inversely proportional to the reduced mass of the two nuclei. Using I 2 and H 2 as examples, we show, both analytically and visually (through animations), that for γ>>ν-bar, j-bar, the rotational and vibrational time scales are so far apart that the ro-vibrational motion gets decoupled and the revival dynamics depends essentially on one time scale. For γ∼ν-bar, j-bar, on the other hand, the evolution of the wave packet depends crucially on both the rotational and vibrational time scales of revival. In the latter case, an interesting rotational-vibrational fractional revival is predicted and explained

Description of low-lying states in odd-odd deformed nuclei taking account of the coupling with core rotations and vibrations. 1

International Nuclear Information System (INIS)

Kvasil, J.; Hrivnacova, I.; Nesterenko, V.O.

1990-01-01

The microscopic approach for description of low-lyinig states in deformed odd-odd nuclei is formulated as a generalization of the quasiparticle-phonon model (QPM) with including the rotational degrees of freedom and n-p interaction between external nucleons into the QPM. In comparison with other models, the approach proposed includes all three the most important effects coupling with rotational and vibrational degrees of freedom of doubly-even core and p-n interaction mentioned above even treates them on the microscopic base. 36 refs

Irreversible Thermodynamics of the Universe: Constraints from Planck Data

International Nuclear Information System (INIS)

Saha, Subhajit; Chakraborty, Subenoy; Biswas, Atreyee

2014-01-01

The present work deals with irreversible universal thermodynamics. The homogenous and isotropic flat model of the universe is chosen as open thermodynamical system and nonequilibrium thermodynamics comes into picture. For simplicity, entropy flow is considered only due to heat conduction. Further, due to Maxwell-Cattaneo modified Fourier law for nonequilibrium phenomenon, the temperature satisfies damped wave equation instead of heat conduction equation. Validity of generalized second law of thermodynamics (GSLT) has been investigated for universe bounded by apparent or event horizon with cosmic substratum as perfect fluid with constant or variable equation of state or interacting dark species. Finally, we have used three Planck data sets to constrain the thermal conductivity λ and the coupling parameter b 2 . These constraints must be satisfied in order for GSLT to hold for universe bounded by apparent or event horizons

Vibrational spectroscopy and intramolecular energy transfer in isocyanic acid (HNCO)

International Nuclear Information System (INIS)

Coffey, M.J.; Berghout, H.L.; Woods, E. III; Crim, F.F.

1999-01-01

Room temperature photoacoustic spectra in the region of the first through the fourth overtones (2ν 1 to 5ν 1 ) and free-jet action spectra of the second through the fourth overtones (3ν 1 to 5ν 1 ) of the N - H stretching vibration permit analysis of the vibrational and rotational structure of HNCO. The analysis identifies the strong intramolecular couplings that control the early stages of intramolecular vibrational energy redistribution (IVR) and gives the interaction matrix elements between the zero-order N - H stretching states and the other zero-order states with which they interact. The experimentally determined couplings and zero-order state separations are consistent with ab initio calculations of East, Johnson, and Allen [J. Chem. Phys. 98, 1299 (1993)], and comparison with the calculation identifies the coupled states and likely interactions. The states most strongly coupled to the pure N - H stretching zero-order states are ones with a quantum of N - H stretching excitation (ν 1 ) replaced by different combinations of N - C - O asymmetric or symmetric stretching excitation (ν 2 or ν 3 ) and trans-bending excitation (ν 4 ). The two strongest couplings of the nν 1 state are to the states (n-1)ν 1 +ν 2 +ν 4 and (n-1)ν 1 +ν 3 +2ν 4 , and sequential couplings through a series of low order resonances potentially play a role. The analysis shows that if the pure N - H stretch zero-order state were excited, energy would initially flow out of that mode into the strongly coupled mode in 100 fs to 700 fs, depending on the level of initial excitation. copyright 1999 American Institute of Physics

Modelling grain growth in the framework of Rational Extended Thermodynamics

International Nuclear Information System (INIS)

Kertsch, Lukas; Helm, Dirk

2016-01-01

Grain growth is a significant phenomenon for the thermomechanical processing of metals. Since the mobility of the grain boundaries is thermally activated and energy stored in the grain boundaries is released during their motion, a mutual interaction with the process conditions occurs. To model such phenomena, a thermodynamic framework for the representation of thermomechanical coupling phenomena in metals including a microstructure description is required. For this purpose, Rational Extended Thermodynamics appears to be a useful tool. We apply an entropy principle to derive a thermodynamically consistent model for grain coarsening due to the growth and shrinkage of individual grains. Despite the rather different approaches applied, we obtain a grain growth model which is similar to existing ones and can be regarded as a thermodynamic extension of that by Hillert (1965) to more general systems. To demonstrate the applicability of the model, we compare our simulation results to grain growth experiments in pure copper by different authors, which we are able to reproduce very accurately. Finally, we study the implications of the energy release due to grain growth on the energy balance. The present unified approach combining a microstructure description and continuum mechanics is ready to be further used to develop more elaborate material models for complex thermo-chemo-mechanical coupling phenomena. (paper)

Modelling grain growth in the framework of Rational Extended Thermodynamics

Science.gov (United States)

Kertsch, Lukas; Helm, Dirk

2016-05-01

Grain growth is a significant phenomenon for the thermomechanical processing of metals. Since the mobility of the grain boundaries is thermally activated and energy stored in the grain boundaries is released during their motion, a mutual interaction with the process conditions occurs. To model such phenomena, a thermodynamic framework for the representation of thermomechanical coupling phenomena in metals including a microstructure description is required. For this purpose, Rational Extended Thermodynamics appears to be a useful tool. We apply an entropy principle to derive a thermodynamically consistent model for grain coarsening due to the growth and shrinkage of individual grains. Despite the rather different approaches applied, we obtain a grain growth model which is similar to existing ones and can be regarded as a thermodynamic extension of that by Hillert (1965) to more general systems. To demonstrate the applicability of the model, we compare our simulation results to grain growth experiments in pure copper by different authors, which we are able to reproduce very accurately. Finally, we study the implications of the energy release due to grain growth on the energy balance. The present unified approach combining a microstructure description and continuum mechanics is ready to be further used to develop more elaborate material models for complex thermo-chemo-mechanical coupling phenomena.

Understanding Mn-Based Intercalation Cathodes from Thermodynamics and Kinetics

Directory of Open Access Journals (Sweden)

Yin Xie

2017-07-01

Full Text Available A series of Mn-based intercalation compounds have been applied as the cathode materials of Li-ion batteries, such as LiMn2O4, LiNi1−x−yCoxMnyO2, etc. With open structures, intercalation compounds exhibit a wide variety of thermodynamic and kinetic properties depending on their crystal structures, host chemistries, etc. Understanding these materials from thermodynamic and kinetic points of view can facilitate the exploration of cathodes with better electrochemical performances. This article reviews the current available thermodynamic and kinetic knowledge on Mn-based intercalation compounds, including the thermal stability, structural intrinsic features, involved redox couples, phase transformations as well as the electrical and ionic conductivity.

Experimental Research on Vibrations of Double Harmonic Gear Transmission

Directory of Open Access Journals (Sweden)

Sava Ianici

2017-11-01

Full Text Available Gears transmission can be important sources of vibration in the mechanical system structures and can have a significant share in the overall vibration level. The current trend of significant increase in powers and speeds transmitted by modern mechanical systems, along with the size reduction, may cause a worsening of the behaviour of transmissions with gears in terms of vibration, especially when the optimization criteria were not respected in the design, execution and installation phase. This paper presents a study of vibrations that occur in a double harmonic gear transmission (DHGT, based on experimental research. The experimental researches revealed that in a double harmonic gear transmission the vibrations are initiated and develop in the multipara harmonics engagement of the teeth and in the kinematic couplings materialized between the wave generator and the flexible toothed wheel. These vibrations are later transmitted by means of the shafts and bearings to the transmission housing, respectively, through the walls of it, propagating in the air.

Incorporating Vibration Test Results for the Advanced Stirling Convertor into the System Dynamic Model

Science.gov (United States)

Meer, David W.; Lewandowski, Edward J.

2010-01-01

The U.S. Department of Energy (DOE), Lockheed Martin Corporation (LM), and NASA Glenn Research Center (GRC) have been developing the Advanced Stirling Radioisotope Generator (ASRG) for use as a power system for space science missions. As part of the extended operation testing of this power system, the Advanced Stirling Convertors (ASC) at NASA GRC undergo a vibration test sequence intended to simulate the vibration history that an ASC would experience when used in an ASRG for a space mission. During these tests, a data system collects several performance-related parameters from the convertor under test for health monitoring and analysis. Recently, an additional sensor recorded the slip table position during vibration testing to qualification level. The System Dynamic Model (SDM) integrates Stirling cycle thermodynamics, heat flow, mechanical mass, spring, damper systems, and electrical characteristics of the linear alternator and controller. This Paper presents a comparison of the performance of the ASC when exposed to vibration to that predicted by the SDM when exposed to the same vibration.

PAD: a one-dimensional, coupled neutronic-thermodynamic-hydrodynamic computer code

International Nuclear Information System (INIS)

Peterson, D.M.; Stratton, W.R.; McLaughlin, T.P.

1976-12-01

Theoretical and numerical foundations, utilization guide, sample problems, and program listing and glossary are given for the PAD computer code which describes dynamic systems with interactive neutronics, thermodynamics, and hydrodynamics in one-dimensional spherical, cylindrical, and planar geometries. The code has been applied to prompt critical excursions in various fissioning systems (solution, metal, LMFBR, etc.) as well as to nonfissioning systems

Intermodal resonance of vibrating suspended cables

NARCIS (Netherlands)

Rienstra, S.W.

2010-01-01

The weakly nonlinear free vibrations of a single suspended cable, or a coupled system of suspended cables, may be classified as gravity modes (no tension variations to leading order) and elasto-gravity modes (tension and vertical displacement equally important). It was found earlier [12] that the

Rational extended thermodynamics of a rarefied polyatomic gas with molecular relaxation processes

Science.gov (United States)

Arima, Takashi; Ruggeri, Tommaso; Sugiyama, Masaru

2017-10-01

We present a more refined version of rational extended thermodynamics of rarefied polyatomic gases in which molecular rotational and vibrational relaxation processes are treated individually. In this case, we need a triple hierarchy of the moment system and the system of balance equations is closed via the maximum entropy principle. Three different types of the production terms in the system, which are suggested by a generalized BGK-type collision term in the Boltzmann equation, are adopted. In particular, the rational extended thermodynamic theory with seven independent fields (ET7) is analyzed in detail. Finally, the dispersion relation of ultrasonic wave derived from the ET7 theory is confirmed by the experimental data for CO2, Cl2, and Br2 gases.

MR Damper Controlled Vibration Absorber for Enhanced Mitigation of Harmonic Vibrations

Directory of Open Access Journals (Sweden)

Felix Weber

2016-12-01

Full Text Available This paper describes a semi-active vibration absorber (SVA concept based on a real-time controlled magnetorheological damper (MR-SVA for the enhanced mitigation of structural vibrations due to harmonic disturbing forces. The force of the MR damper is controlled in real-time to generate the frequency and damping controls according to the behaviour of the undamped vibration absorber for the actual frequency of vibration. As stiffness and damping emulations in semi-active actuators are coupled quantities the control is formulated to prioritize the frequency control by the controlled stiffness. The control algorithm is augmented by a stiffness correction method ensuring precise frequency control when the desired control force is constrained by the semi-active restriction and residual force of the MR damper. The force tracking task is solved by a model-based feed forward with feedback correction. The MR-SVA is numerically and experimentally validated for the primary structure with nominal eigenfrequency and when de-tuning of −10%, −5%, +5% and +10% is present. Both validations demonstrate that the MR-SVA improves the vibration reduction in the primary structure by up to 55% compared to the passive tuned mass damper (TMD. Furthermore, it is shown that the MR-SVA with only 80% of tuned mass leads to approximately the same enhanced performance while the associated increased relative motion amplitude of the tuned mass is more than compensated be the reduced dimensions of the mass. Therefore, the MR-SVA is an appropriate solution for the mitigation of tall buildings where the pendulum mass can be up to several thousands of metric tonnes and space for the pendulum damper is limited.

Meshing Force of Misaligned Spline Coupling and the Influence on Rotor System

Directory of Open Access Journals (Sweden)

Guang Zhao

2008-01-01

Full Text Available Meshing force of misaligned spline coupling is derived, dynamic equation of rotor-spline coupling system is established based on finite element analysis, the influence of meshing force on rotor-spline coupling system is simulated by numerical integral method. According to the theoretical analysis, meshing force of spline coupling is related to coupling parameters, misalignment, transmitting torque, static misalignment, dynamic vibration displacement, and so on. The meshing force increases nonlinearly with increasing the spline thickness and static misalignment or decreasing alignment meshing distance (AMD. Stiffness of coupling relates to dynamic vibration displacement, and static misalignment is not a constant. Dynamic behaviors of rotor-spline coupling system reveal the following: 1X-rotating speed is the main response frequency of system when there is no misalignment; while 2X-rotating speed appears when misalignment is present. Moreover, when misalignment increases, vibration of the system gets intricate; shaft orbit departs from origin, and magnitudes of all frequencies increase. Research results can provide important criterions on both optimization design of spline coupling and trouble shooting of rotor systems.

Interplay of quasiparticle-vibration coupling and pairing correlations on β-decay half-lives

Science.gov (United States)

Niu, Y. F.; Niu, Z. M.; Colò, G.; Vigezzi, E.

2018-05-01

The nuclear β-decay half-lives of Ni and Sn isotopes, around the closed shell nuclei 78Ni and 132Sn, are investigated by computing the distribution of the Gamow-Teller strength using the Quasiparticle Random Phase Approximation (QRPA) with quasiparticle-vibration coupling (QPVC), based on ground-state properties obtained by Hartree-Fock-Bogoliubov (HFB) calculations. We employ the effective interaction SkM* and a zero-range effective pairing force. The half-lives are strongly reduced by including the QPVC. We study in detail the effects of isovector (IV) and isoscalar (IS) pairing. Increasing the IV strength tends to increase the lifetime for nuclei in the proximity of, but lighter than, the closed-shell ones in QRPA calculations, while the effect is significantly reduced by taking into account the QPVC. On the contrary, the IS pairing mainly plays a role for nuclei after the shell closure. Increasing its strength decreases the half-lives, and the effect at QRPA and QRPA+QPVC level is comparable. The effect of IS pairing is particularly pronounced in the case of the Sn isotopes, where it turns out to be instrumental to obtain good agreement with experimental data.

Mechanical vibration to electrical energy converter

Science.gov (United States)

Kellogg, Rick Allen [Tijeras, NM; Brotz, Jay Kristoffer [Albuquerque, NM

2009-03-03

Electromechanical devices that generate an electrical signal in response to an external source of mechanical vibrations can operate as a sensor of vibrations and as an energy harvester for converting mechanical vibration to electrical energy. The devices incorporate a magnet that is movable through a gap in a ferromagnetic circuit, wherein a coil is wound around a portion of the ferromagnetic circuit. A flexible coupling is used to attach the magnet to a frame for providing alignment of the magnet as it moves or oscillates through the gap in the ferromagnetic circuit. The motion of the magnet can be constrained to occur within a substantially linear range of magnetostatic force that develops due to the motion of the magnet. The devices can have ferromagnetic circuits with multiple arms, an array of magnets having alternating polarity and, encompass micro-electromechanical (MEM) devices.

Synchronization of Two Non-Identical Coupled Exciters in a Non-Resonant Vibrating System of Linear Motion. Part I: Theoretical Analysis

Directory of Open Access Journals (Sweden)

Chunyu Zhao

2009-01-01

Full Text Available In this paper an analytical approach is proposed to study the feature of frequency capture of two non-identical coupled exciters in a non-resonant vibrating system. The electromagnetic torque of an induction motor in the quasi-steady-state operation is derived. With the introduction of two perturbation small parameters to average angular velocity of two exciters and their phase difference, we deduce the Equation of Frequency Capture by averaging two motion equations of two exciters over their average period. It converts the synchronization problem of two exciters into that of existence and stability of zero solution for the Equation of Frequency Capture. The conditions of implementing frequency capture and that of stabilizing synchronous operation of two motors have been derived. The concept of torque of frequency capture is proposed to physically explain the peculiarity of self-synchronization of the two exciters. An interesting conclusion is reached that the moments of inertia of the two exciters in the Equation of Frequency Capture reduce and there is a coupling moment of inertia between the two exciters. The reduction of moments of inertia and the coupling moment of inertia have an effect on the stability of synchronous operation.

Control of noise and structural vibration a MATLAB-based approach

CERN Document Server

Mao, Qibo

2013-01-01

Control of Noise and Structural Vibration presents a MATLAB®-based approach to solving the problems of undesirable noise generation and transmission by structures and of undesirable vibration within structures in response to environmental or operational forces. The fundamentals of acoustics, vibration and coupling between vibrating structures and the sound fields they generate are introduced including a discussion of the finite element method for vibration analysis. Following this, the treatment of sound and vibration control begins, illustrated by example systems such as beams, plates and double plate structures. Sensor and actuator placement is explained as is the idea of modal sensor–actuators. The design of appropriate feedback systems includes consideration of basic stability criteria and robust active structural acoustic control. Single and multi-mode positive position feedback (PPF) control systems are also described in the context of loudspeaker–duct model with non-collocated loudspeaker–microp...

Coupling forces resulting from the type of chain saw used

Directory of Open Access Journals (Sweden)

Jolanta Malinowska-Borowska

2014-03-01

Full Text Available Introduction. Woodcutters’ working conditions are difficult due to the presence of numerous occupational hazards. Petrol –fuelled chain saws commonly used in forestry produce vibration, which may lead to the development of non-specific disorders in the upper extremities of the chain saw operator, referred to as hand-arm vibration syndrome (HAVS. The magnitude of coupling forces exerted on a vibrating tool handle may affect the severity of HAVS and hand-wrist cumulative trauma disorders. The aim of the presented study was to measure coupling forces exerted by fellers on various chain saws and to find correlation between force magnitude and type of tool used. Material and methods. Coupling forces applied by workers on different types of chain saws were measured by means of a hydro-electronic force meter. All measurements were carried out during the harvesting of wood in real work conditions. Results. Mean force applied by forestry workers on their tools was 44.2 N. Coupling forces registered during cutting wood with small universal chain saws were larger than forces exerted on models characterized by higher power profile. Forces applied on comparable tools produced by various manufacturers also differed. Conclusions. The relationship between coupling forces and power of the chain saw should lead to ergonomic improvements of the tool and vibration-reducing devices. These results can also be used as a recommendation for fellers in a range of using proper machines for different types of cut or types of wood. They may also be applicable to develop more effective methods for assessing vibration exposure risks among woodcutters.

Adaptive vibration isolation system for diesel engine

Institute of Scientific and Technical Information of China (English)

YANG Tie-jun; ZHANG Xin-yu; XIAO You-hong; HUANG Jin-e; LIU Zhi-gang

2004-01-01

An active two-stage isolation mounting, on which servo-hydraulic system is used as the actuator (secondary vibration source) and a diesel engine is used as primary vibration source, has been built. The upper mass of the mounting is composed of a 495diesel and an electrical eddy current dynamometer. The lower mass is divided into four small masses to which servo-hydraulic actuator and rubber isolators are attached. According to the periodical characteristics of diesel vibration signals, a multi-point adaptive strategy based on adaptive comb filtered algorithm is applied to active multi-direction coupled vibrations control for the engine. The experimental results demonstrate that a good suppression in the effective range of phase compensation in secondary path (within 100Hz) at different operation conditions is achieved, and verify that this strategy is effective. The features of the active system, the development activities carried out on the system and experimental results are discussed in the paper.

Statistical thermodynamics

International Nuclear Information System (INIS)

Hwang, Jeong Ui; Jang, Jong Jae; Jee, Jong Gi

1987-01-01

The contents of this book are thermodynamics on the law of thermodynamics, classical thermodynamics and molecule thermodynamics, basics of molecule thermodynamics, molecule and assembly partition function, molecule partition function, classical molecule partition function, thermodynamics function for ideal assembly in fixed system, thermodynamics function for ideal assembly in running system, Maxwell-Boltzmann's law of distribution, chemical equilibrium like calculation of equilibrium constant and theory of absolute reaction rate.

Thermodynamically coupled mass transport processes in a saturated clay

International Nuclear Information System (INIS)

Carnahan, C.L.

1984-01-01

Gradients of temperature, pressure, and fluid composition in saturated clays give rise to coupled transport processes (thermal and chemical osmosis, thermal diffusion, ultrafiltration) in addition to the direct processes (advection and diffusion). One-dimension transport of water and a solute in a saturated clay subjected to mild gradients of temperature and pressure was simulated numerically. When full coupling was accounted for, volume flux (specific discharge) was controlled by thermal osmosis and chemical osmosis. The two coupled fluxes were oppositely directed, producing a point of stagnation within the clay column. Solute flows were dominated by diffusion, chemical osmosis, and thermal osmosis. Chemical osmosis produced a significant flux of solute directed against the gradient of solute concentration; this effect reduced solute concentrations relative to the case without coupling. Predictions of mass transport in clays at nuclear waste repositories could be significantly in error if coupled transport processes are not accounted for. 14 refs., 8 figs

Thermodynamically coupled mass transport processes in a saturated clay

International Nuclear Information System (INIS)

Carnahan, C.L.

1984-11-01

Gradients of temperature, pressure, and fluid composition in saturated clays give rise to coupled transport processes (thermal and chemical osmosis, thermal diffusion, ultrafiltration) in addition to the direct processes (advection and diffusion). One-dimensional transport of water and a solute in a saturated clay subjected to mild gradients of temperature and pressure was simulated numerically. When full coupling was accounted for, volume flux (specific discharge) was controlled by thermal osmosis and chemical osmosis. The two coupled fluxes were oppositely directed, producing a point of stagnation within the clay column. Solute flows were dominated by diffusion, chemical osmosis, and thermal osmosis. Chemical osmosis produced a significant flux of solute directed against the gradient of solute concentration; this effect reduced solute concentrations relative to the case without coupling. Predictions of mass transport in clays at nuclear waste repositories could be significantly in error if coupled transport processes are not accounted for. 14 references, 8 figures, 1 table

Coupling the snow thermodynamic model SNOWPACK with the microwave emission model of layered snowpacks for subarctic and arctic snow water equivalent retrievals

Science.gov (United States)

Langlois, A.; Royer, A.; Derksen, C.; Montpetit, B.; Dupont, F.; GoïTa, K.

2012-12-01

Satellite-passive microwave remote sensing has been extensively used to estimate snow water equivalent (SWE) in northern regions. Although passive microwave sensors operate independent of solar illumination and the lower frequencies are independent of atmospheric conditions, the coarse spatial resolution introduces uncertainties to SWE retrievals due to the surface heterogeneity within individual pixels. In this article, we investigate the coupling of a thermodynamic multilayered snow model with a passive microwave emission model. Results show that the snow model itself provides poor SWE simulations when compared to field measurements from two major field campaigns. Coupling the snow and microwave emission models with successive iterations to correct the influence of snow grain size and density significantly improves SWE simulations. This method was further validated using an additional independent data set, which also showed significant improvement using the two-step iteration method compared to standalone simulations with the snow model.

Free Vibration of Rectangular Plates with Attached Discrete Sprung Masses

Directory of Open Access Journals (Sweden)

Ding Zhou

2012-01-01

Full Text Available A direct approach is used to derive the exact solution for the free vibration of thin rectangular plates with discrete sprung masses attached. The plate is simply supported along two opposite edges and elastically supported along the two other edges. The elastic support can represent a range of boundary conditions from free to clamped supports. Considering only the compatibility of the internal forces between the plate and the sprung masses, the equations of the coupled vibration of the plate-spring-mass system are derived. The exact expressions for mode and frequency equations of the coupled vibration of the plate and sprung masses are determined. The solutions converge steadily and monotonically to exact values. The correctness and accuracy of the solutions are demonstrated through comparison with published results. A parametric study is undertaken focusing on the plate with one or two sprung masses. The results can be used as a benchmark for further investigation.

Lattice vibrations and thermal properties of carbon nitride with defect ZnS structure from first-principles calculations

NARCIS (Netherlands)

Fang, C.M.; Wijs, G.A. de

2004-01-01

The phonon spectrum Of C3N4 with defect zincblende-type structure (deltaC(3)N(4)) was calculated by density functional theory (DFT) techniques. The results permit an assessment of important mechanical and thermodynamical properties such as the bulk modulus, lattice specific heat, vibration energy,

The development of two Broadband Vibration Energy Harvesters (BVEH) with adaptive conversion electronics

Science.gov (United States)

Clingman, Dan J.; Thiesen, Jack

2017-04-01

Historically, piezoelectric vibration energy harvesters have been limited to operation at a single, structurally resonant frequency. A piezoceramic energy harvester, such as a bimorph beam, operating at structural resonance exchanges energy between dynamic and strain regimes. This energy exchange increases the coupling between piezoceramic deformation and electrical charge generation. Two BVEH mechanisms are presented that exploit strain energy management to reduce inertial forces needed to deform the piezoceramic, thus increasing the coupling between structural and electrical energy conversion over a broadband vibration spectrum. Broadband vibration excitation produces a non-sinusoidal electrical wave form from the BVEH device. An adaptive energy conversion circuit was developed that exploits a buck converter to capture the complex waveform energy in a form easily used by standard electrical components.

Vibrational spectrum of solid picene (C22H14)

International Nuclear Information System (INIS)

Joseph, B; Capitani, F; Boeri, L; Malavasi, L; Artioli, G A; Protti, S; Fagnoni, M; Albini, A; Marini, C; Baldassarre, L; Perucchi, A; Lupi, S; Postorino, P; Dore, P

2012-01-01

Recently, Mitsuhashi et al observed superconductivity with a transition temperature up to 18 K in potassium doped picene (C 22 H 14 ), a polycyclic aromatic hydrocarbon compound (Mitsuhashi et al 2010 Nature 464 76). Theoretical analysis indicates the importance of electron-phonon coupling in the superconducting mechanisms of these systems, with different emphasis on inter- and intra-molecular vibrations, depending on the approximations used. Here we present a combined experimental and ab initio study of the Raman and infrared spectrum of undoped solid picene, which allows us to unambiguously assign the vibrational modes. This combined study enables the identification of the modes which couple strongly to electrons and hence can play an important role in the superconducting properties of the doped samples. (fast track communication)

A microscopic approach based on particle-vibration coupling: application to charge-exchange transitions and multiplets in odd nuclei

Directory of Open Access Journals (Sweden)

Colò Gianluca

2016-01-01

Full Text Available In this contribution, we shall describe a formalism that goes beyond the simple time-dependent mean field and is based on particle-vibration coupling (PVC. Such a formalism has been developed with the idea of being self-consistent. It makes use of Skyrme effective forces, and has been used for several applications. We will focus on charge-exchange transitions, namely we will show that our model describes well both the Gamow-Teller giant resonance width, and the low-lying transitions associated with β-decay. In this latter case, including PVC produces a significant improvement of the half-lives obtained at mean-field level, and leads to a good agreement with experimental data. We will end by discussing particle-phonon multiplets in odd nuclei.

Non-equilibrium Thermodynamics and the Production of Entropy Life, Earth, and Beyond

CERN Document Server

Kleidon, Axel

2005-01-01

The present volume studies the application of concepts from non-equilibrium thermodynamics to a variety of research topics. Emphasis is on the Maximum Entropy Production (MEP) principle and applications to Geosphere-Biosphere couplings. Written by leading researchers form a wide range of background, the book proposed to give a first coherent account of an emerging field at the interface of thermodynamics, geophysics and life sciences.

Anatomy of an Exciton : Vibrational Distortion and Exciton Coherence in H- and J-Aggregates

NARCIS (Netherlands)

Tempelaar, Roel; Stradomska, Anna; Knoester, Jasper; Spano, Frank C.

2013-01-01

In organic materials, coupling of electronic excitations to vibrational degrees of freedom results in polaronic excited states. Through numerical calculations, we demonstrate that the vibrational distortion field accompanying such a polaron scales as the product of the excitonic interaction field

Thermodynamic Analysis of Chalk–Brine–Oil Interactions

DEFF Research Database (Denmark)

Eftekhari, Ali Akbar; Thomsen, Kaj; Stenby, Erling Halfdan

2017-01-01

The surface complexation models (SCMs) are used successfully for describing the thermodynamic equilibrium between the pure calcite surface (carbonate and calcium sites) and brine solutions. In this work, we show that the model parameters that are reported for the calcite–brine system are not appl......The surface complexation models (SCMs) are used successfully for describing the thermodynamic equilibrium between the pure calcite surface (carbonate and calcium sites) and brine solutions. In this work, we show that the model parameters that are reported for the calcite–brine system...... are not applicable to the natural carbonates. We adjust the SCM reaction equilibrium constants by fitting the model to the ζ potential data that are reported for the pulverized Stevns Klint chalk. Then, we use the model, implemented in the PhreeqcRM geochemistry package coupled with a finite volume solver...... parameters for the reactive transport applications .We propose an optimization procedure that fits the coupled SCM–transport model parameters to the chromatographic (single-phase core flooding)data. The ζ potential measurements are implemented in the optimization scheme as nonlinear constraints. We then use...

On the exponential energy gap law in He--I2 vibrational relaxation

International Nuclear Information System (INIS)

Maricq, M.M.

1990-01-01

A comparison between coupled states, infinite order sudden, and classical path calculations is used to elucidate the origin of an exponential energy gap law recently observed for vibrational relaxation from highly excited states in the B 0 + u state of I 2 due to collisions with He. All three methods provide relaxation cross sections in good agreement with experiment. Anharmonic effects play an important role, with accurate results obtained with a Morse, but not harmonic, oscillator description of the I * 2 molecule. The nearly exact agreement between rotationally summed coupled states cross sections and the IOSA is consistent with the view that the I * 2 molecule does not rotate significantly during a collision. A closed form solution of the forced harmonic oscillator, valid for highly excited states, predicts a J 2 |Δv| distribution of vibrationally relaxed states at a given collision angle and impact parameter. The vibrationally close coupled-infinite order sudden (VCC-IOSA) results bear this out and show that the observed exponential scaling law arises from a superposition of such distributions over θ and b

One dimension harmonic oscillator

International Nuclear Information System (INIS)

Cohen-Tannoudji, Claude; Diu, Bernard; Laloe, Franck.

1977-01-01

The importance of harmonic oscillator in classical and quantum physics, eigenvalues and eigenstates of hamiltonian operator are discussed. In complement are presented: study of some physical examples of harmonic oscillators; study of stationnary states in the /x> representation; Hermite polynomials; resolution of eigenvalue equation of harmonic oscillator by polynomial method; isotope harmonic oscillator with three dimensions; charged harmonic oscillator in uniform electric field; quasi classical coherent states of harmonic oscillator; eigenmodes of vibration of two coupled harmonic oscillators; vibration modus of a continuous physical system (application to radiation: photons); vibration modus of indefinite linear chain of coupled harmonic oscillators (phonons); one-dimensional harmonic oscillator in thermodynamic equilibrium at temperature T [fr

Quantum statistical vibrational entropy and enthalpy of formation of helium-vacancy complex in BCC W

Energy Technology Data Exchange (ETDEWEB)

Wen, Haohua [Sino-French Institute of Nuclear Engineering and Technology, Sun Yat-Sen University, 519082, Zhuhai (China); Woo, C.H., E-mail: chung.woo@polyu.edu.hk [ME Department, The Hong Kong Polytechnic University, Hong Kong SAR (China)

2016-12-15

High-temperature advance-reactor design and operation require knowledge of in-reactor materials properties far from the thermal ground state. Temperature-dependence due to the effects of lattice vibrations is important to the understanding and formulation of atomic processes involved in irradiation-damage accumulation. In this paper, we concentrate on the formation of He-V complex. The free-energy change in this regard is derived via thermodynamic integration from the phase-space trajectories generated from MD simulations based on the quantum fluctuation-dissipation relation. The change of frequency distribution of vibration modes during the complex formation is properly accounted for, and the corresponding entropy change avoids the classical ln(T) divergence that violates the third law. The vibrational enthalpy and entropy of formation calculated this way have significant effects on the He kinetics during irradiation.

Holographic free energy and thermodynamic geometry

Science.gov (United States)

Ghorai, Debabrata; Gangopadhyay, Sunandan

2016-12-01

We obtain the free energy and thermodynamic geometry of holographic superconductors in 2+1 dimensions. The gravitational theory in the bulk dual to this 2+1-dimensional strongly coupled theory lives in the 3+1 dimensions and is that of a charged AdS black hole together with a massive charged scalar field. The matching method is applied to obtain the nature of the fields near the horizon using which the holographic free energy is computed through the gauge/gravity duality. The critical temperature is obtained for a set of values of the matching point of the near horizon and the boundary behaviour of the fields in the probe limit approximation which neglects the back reaction of the matter fields on the background spacetime geometry. The thermodynamic geometry is then computed from the free energy of the boundary theory. From the divergence of the thermodynamic scalar curvature, the critical temperature is obtained once again. We then compare this result for the critical temperature with that obtained from the matching method.

Holographic free energy and thermodynamic geometry

International Nuclear Information System (INIS)

Ghorai, Debabrata; Gangopadhyay, Sunandan

2016-01-01

We obtain the free energy and thermodynamic geometry of holographic superconductors in 2 + 1 dimensions. The gravitational theory in the bulk dual to this 2 + 1-dimensional strongly coupled theory lives in the 3 + 1 dimensions and is that of a charged AdS black hole together with a massive charged scalar field. The matching method is applied to obtain the nature of the fields near the horizon using which the holographic free energy is computed through the gauge/gravity duality. The critical temperature is obtained for a set of values of the matching point of the near horizon and the boundary behaviour of the fields in the probe limit approximation which neglects the back reaction of the matter fields on the background spacetime geometry. The thermodynamic geometry is then computed from the free energy of the boundary theory. From the divergence of the thermodynamic scalar curvature, the critical temperature is obtained once again. We then compare this result for the critical temperature with that obtained from the matching method. (orig.)

Holographic free energy and thermodynamic geometry

Energy Technology Data Exchange (ETDEWEB)

Ghorai, Debabrata [S.N. Bose National Centre for Basic Sciences, Kolkata (India); Gangopadhyay, Sunandan [Indian Institute of Science Education and Research, Kolkata, Nadia (India); West Bengal State University, Department of Physics, Barasat (India); Inter University Centre for Astronomy and Astrophysics, Pune (India)

2016-12-15

We obtain the free energy and thermodynamic geometry of holographic superconductors in 2 + 1 dimensions. The gravitational theory in the bulk dual to this 2 + 1-dimensional strongly coupled theory lives in the 3 + 1 dimensions and is that of a charged AdS black hole together with a massive charged scalar field. The matching method is applied to obtain the nature of the fields near the horizon using which the holographic free energy is computed through the gauge/gravity duality. The critical temperature is obtained for a set of values of the matching point of the near horizon and the boundary behaviour of the fields in the probe limit approximation which neglects the back reaction of the matter fields on the background spacetime geometry. The thermodynamic geometry is then computed from the free energy of the boundary theory. From the divergence of the thermodynamic scalar curvature, the critical temperature is obtained once again. We then compare this result for the critical temperature with that obtained from the matching method. (orig.)

Cometary models - excitation of molecules at radio wavelengths and thermodynamics of the coma

International Nuclear Information System (INIS)

Crovisier, J.

1987-01-01

Models for molecular excitation under physical conditions of cometary atmospheres are obviously a requisite for interpreting radio spectroscopic observations of comets. A review of such models is presented. The prevailing excitation mechanism for the rotational lines of parent molecules is pumping of the fundamental vibrational bands by the solar infrared radiation field, followed by spontaneous decay; the molecular rotational population is then at fluorescence equilibrium. Another competing mechanism in the inner coma is thermal excitation by collisions. Its evaluation needs the knowledge of the coma kinetic temperature law, which up to now can only be achieved by modeling the coma thermodynamics. A review of cometary thermodynamical models is also given here, and the relations between such models and cometary molecular observations are discussed. 50 references

A statistical model for instable thermodynamical systems

International Nuclear Information System (INIS)

Sommer, Jens-Uwe

2003-01-01

A generic model is presented for statistical systems which display thermodynamic features in contrast to our everyday experience, such as infinite and negative heat capacities. Such system are instable in terms of classical equilibrium thermodynamics. Using our statistical model, we are able to investigate states of instable systems which are undefined in the framework of equilibrium thermodynamics. We show that a region of negative heat capacity in the adiabatic environment, leads to a first order like phase transition when the system is coupled to a heat reservoir. This phase transition takes place without a phase coexistence. Nevertheless, all intermediate states are stable due to fluctuations. When two instable system are brought in thermal contact, the temperature of the composed system is lower than the minimum temperature of the individual systems. Generally, the equilibrium states of instable system cannot be simply decomposed into equilibrium states of the individual systems. The properties of instable system depend on the environment, ensemble equivalence is broken

Synthesis, vibrational, NMR, quantum chemical and structure-activity relation studies of 2-hydroxy-4-methoxyacetophenone.

Science.gov (United States)

Arjunan, V; Devi, L; Subbalakshmi, R; Rani, T; Mohan, S

2014-09-15

The stable geometry of 2-hydroxy-4-methoxyacetophenone is optimised by DFT/B3LYP method with 6-311++G(∗∗) and cc-pVTZ basis sets. The structural parameters, thermodynamic properties and vibrational frequencies of the optimised geometry have been determined. The effects of substituents (hydroxyl, methoxy and acetyl groups) on the benzene ring vibrational frequencies are analysed. The vibrational frequencies of the fundamental modes of 2-hydroxy-4-methoxyacetophenone have been precisely assigned and analysed and the theoretical results are compared with the experimental vibrations. 1H and 13C NMR isotropic chemical shifts are calculated and assignments made are compared with the experimental values. The energies of important MO's, the total electron density and electrostatic potential of the compound are determined. Various reactivity and selectivity descriptors such as chemical hardness, chemical potential, softness, electrophilicity, nucleophilicity and the appropriate local quantities are calculated. Copyright © 2014 Elsevier B.V. All rights reserved.

Vibrational relaxation induced population inversions in laser pumped polyatomic molecules

International Nuclear Information System (INIS)

Shamah, I.; Flynn, G.; Columbia Univ., New York

1981-01-01

Conditions for population inversion in laser pumped polyatomic molecules are described. For systems which exhibit metastable vibrational population distributions, large, long lived inversions are possible even when the vibrational modes are strongly coupled by rapid collisional vibration-vibration (V-V) energy transfer. Overtone states of a hot mode are found to invert with respect to fundamental levels of a cold mode even at V-V steady state. Inversion persists for a V-T/R relaxation time. A gain of 4 m -1 for the 2ν 3 → ν 2 transition in CH 3 F (lambda approx. 15.9 μ) was found assuming a spontaneous emission lifetime of 10 s for this transition. General equations are derived which can be used to determine the magnitude of population inversion in any laser pumped, vibrationally metastable, polyatomic molecule. A discussion of factors controlling the population maxima of different vibrational states in optically pumped, V-V equilibrated metastable polyatomics is also given. (orig./WL)

Vibration modelling and verifications for whole aero-engine

Science.gov (United States)

Chen, G.

2015-08-01

In this study, a new rotor-ball-bearing-casing coupling dynamic model for a practical aero-engine is established. In the coupling system, the rotor and casing systems are modelled using the finite element method, support systems are modelled as lumped parameter models, nonlinear factors of ball bearings and faults are included, and four types of supports and connection models are defined to model the complex rotor-support-casing coupling system of the aero-engine. A new numerical integral method that combines the Newmark-β method and the improved Newmark-β method (Zhai method) is used to obtain the system responses. Finally, the new model is verified in three ways: (1) modal experiment based on rotor-ball bearing rig, (2) modal experiment based on rotor-ball-bearing-casing rig, and (3) fault simulations for a certain type of missile turbofan aero-engine vibration. The results show that the proposed model can not only simulate the natural vibration characteristics of the whole aero-engine but also effectively perform nonlinear dynamic simulations of a whole aero-engine with faults.

Phase equilibria and thermodynamics of the Fe–Al–C system: Critical evaluation, experiment and thermodynamic optimization

International Nuclear Information System (INIS)

Phan, Anh Thu; Paek, Min-Kyu; Kang, Youn-Bae

2014-01-01

In order to provide an efficient tool to design alloy chemistry and processing conditions for high-strength, lightweight steel, an investigation of the Fe–Al–C ternary system was carried out by experimental phase diagram measurement and a CALPHAD thermodynamic analysis. Discrepancies between previously available experimental results and thermodynamic calculations were identified. The Fe–Al sub-binary system was re-optimized in order to obtain an accurate description of the liquid phase, while Gibbs energies of solid phases were mainly taken from a previous thermodynamic modeling. Phase equilibria among face-centered cubic (fcc)/body-centered cubic (bcc)/graphite/κ-carbide/liquid phases in the Fe–Al–C system in the temperature range from 1000 to 1400 °C were obtained by chemical equilibration followed by quenching, and subsequent composition analysis using electron probe microanalysis/inductively coupled plasma spectroscopy. By merging the revised Fe–Al binary description with existing Fe–C and Al–C binary descriptions, a complete thermodynamic description of the Fe–Al–C system was obtained in the present study. The modified quasi-chemical model in the pair approximation was used to model the liquid phase, while solid solutions were modeled using compound energy formalism. A2/B2 order/disorder transition in the bcc phase was taken into account. Compared with previously known experiments/thermodynamic modeling, a better agreement was obtained in the present study, regarding the stable region of fcc and the solidification thermal peak of a ternary alloy near the liquidus temperature. The obtained thermodynamic description also reproduced various types of experimental data in the Fe–Al–C system such as isothermal sections, vertical sections, liquidus projection, etc. The solidification of various steel grades was predicted and discussed

Ab-initio study of thermodynamic properties of boron nanowire at atomic scale

Science.gov (United States)

Bhuyan, Prabal D.; Gupta, Sanjeev K.; Sonvane, Y.; Gajjar, P. N.

2018-04-01

In the present work, we have optimized ribbon like zigzag structure of boron (B) nanowire (NW) and investigated vibrational and thermodynamic properties using quasi-harmonic approximations (QHA). All positive phonon in the phonon dispersive curve have confirmed dynamical stability of ribbon B-NW. The thermodynamic properties, like Debye temperature, internal energy and specific heat, are calculated as a function of temperature. The variation of specific heat is proportional to T3 Debye law at lower temperature for B-NW, while it becomes constant above room temperature at 1200K; obeys Dulong-Petit's law. The high Debye temperature of 1120K is observed at ambient temperature, which can be attributed to high thermal conductivity. Our study shows that B-NW with high thermal conductivity could be the next generation electron connector for nanoscale electronic devices.

Piezoelectric transducer vibrations in a one-dimensional approximation

CERN Document Server

Hilke, H J

1973-01-01

The theory of piezoelectric transducer vibrations, which may be treated as one-dimensional, is developed in detail for thin discs vibrating in a pure thickness extensional mode. An effort has been made to obtain relations of general validity, which include losses, and which are in a simple explicit form convenient for practical calculations. The behaviour of transducers is discussed with special attention to their characteristics at the two fundamental frequencies, the so-called parallel and series resonances. Several peculiarities occur when transducers are coupled to media with considerably different acoustic impedances. These peculiarities are discussed and illustrated by numerical results for quartz and PZT 4 piezoelectric discs radiating into water, air and liquid hydrogen. The application of the theory to different types of vibrations is briefly illustrated for thin bars vibrating longitudinally. Short discussions are included on compound transducer systems, and on the properties of thin discs as receiv...

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

African Journals Online (AJOL)

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

Physical and numerical investigation of the flow induced vibration of the hydrofoil

Science.gov (United States)

Wu, Q.; Wang, G. Y.; Huang, B.

2016-11-01

The objective of this paper is to investigate the flow induced vibration of a flexible hydrofoil in cavitating flows via combined experimental and numerical studies. The experiments are presented for the modified NACA66 hydrofoil made of POM Polyacetate in the closed-loop cavitation tunnel at Beijing Institute of Technology. The high-speed camera and the single point Laser Doppler Vibrometer are applied to analyze the transient flow structures and the corresponding structural vibration characteristics. The hybrid coupled fluid structure interaction model is conducted to couple the incompressible and unsteady Reynolds Averaged Navier-Stokes solver with a simplified two-degree-of-freedom structural model. The k-ω SST turbulence model with the turbulence viscosity correction and the Zwart cavitation model are introduced to the present simulations. The results showed that with the decreasing of the cavitation number, the cavitating flows display incipient cavitation, sheet cavitation, cloud cavitation and supercavitation. The vibration magnitude increases dramatically for the cloud cavitation and decline for the supercavitation. The cloud cavitation development strongly affects the vibration response, which is corresponding to the periodically developing and shedding of the large-scale cloud cavity. The main frequency of the vibration amplitude is accordance with the cavity shedding frequency and other two frequencies of the vibration amplitude are corresponding to the natural frequencies of the bending and twisting modes.

Vibration monitoring and fault diagnostics of a thermal power plant

International Nuclear Information System (INIS)

Hafeez, T.; Ghani, R.; Chohan, G.Y.; Amir, M.

2003-01-01

A thermal power plant was monitored from HP-turbine to the generator end. The vibration data at different plant locations was obtained with the help of a data collector/analyzer. The spectra of-all locations generate the symptoms for different problems of moderate and high vibration levels like bent shaft, misalignment in the exciter rotor and three couplings, mechanical looseness on generator and exciter sides. The possible causes of these faults are discussed on the basis of presented vibration spectra in this paper. The faults were later on rectified on the basis of this diagnostics. (author)

Vibration of a Coupled Plate/Fluid Interacting System and its implication for Modal Analysis and Vibration Health Monitoring

Czech Academy of Sciences Publication Activity Database

Gorman, D. G.; Trendafilova, I.; Mulholland, F.; Horáček, Jaromír

5-6, - (2006), s. 323-330 ISSN 1660-9336 R&D Projects: GA AV ČR(CZ) IAA2076101 Institutional research plan: CEZ:AV0Z20760514 Keywords : vibrations * vibro-acoustic interaction * structural/acoustic Subject RIV: BI - Acoustics

Thermodynamic properties of xanthone: Heat capacities, phase-transition properties, and thermodynamic-consistency analyses using computational results

International Nuclear Information System (INIS)

Chirico, Robert D.; Kazakov, Andrei F.

2015-01-01

Highlights: • Heat capacities were measured for the temperature range (5 to 520) K. • The enthalpy of combustion was measured and the enthalpy of formation was derived. • Thermodynamic-consistency analysis resolved inconsistencies in literature enthalpies of sublimation. • An inconsistency in literature enthalpies of combustion was resolved. • Application of computational chemistry in consistency analysis was demonstrated successfully. - Abstract: Heat capacities and phase-transition properties for xanthone (IUPAC name 9H-xanthen-9-one and Chemical Abstracts registry number [90-47-1]) are reported for the temperature range 5 < T/K < 524. Statistical calculations were performed and thermodynamic properties for the ideal gas were derived based on molecular geometry optimization and vibrational frequencies calculated at the B3LYP/6-31+G(d,p) level of theory. These results are combined with sublimation pressures from the literature to allow critical evaluation of inconsistent enthalpies of sublimation for xanthone, also reported in the literature. Literature values for the enthalpy of combustion of xanthone are re-assessed, a revision is recommended for one result, and a new value for the enthalpy of formation of the ideal gas is derived. Comparisons with thermophysical properties reported in the literature are made for all other reported and derived properties, where possible

Long-Range Vibrational Dynamics Are Directed by Watson-Crick Base Pairing in Duplex DNA.

Science.gov (United States)

Hithell, Gordon; Shaw, Daniel J; Donaldson, Paul M; Greetham, Gregory M; Towrie, Michael; Burley, Glenn A; Parker, Anthony W; Hunt, Neil T

2016-05-05

Ultrafast two-dimensional infrared (2D-IR) spectroscopy of a 15-mer A-T DNA duplex in solution has revealed structure-dependent vibrational coupling and energy transfer processes linking bases with the sugar-phosphate backbone. Duplex melting induces significant changes in the positions of off-diagonal peaks linking carbonyl and ring-stretching vibrational modes of the adenine and thymine bases with vibrations of the phosphate group and phosphodiester linkage. These indicate that Watson-Crick hydrogen bonding and helix formation lead to a unique vibrational coupling arrangement of base vibrational modes with those of the phosphate unit. On the basis of observations from time-resolved 2D-IR data, we conclude that rapid energy transfer processes occur between base and backbone, mediated by additional modes located on the deoxyribose moiety within the same nucleotide. These relaxation dynamics are insensitive to duplex melting, showing that efficient intramolecular energy relaxation to the solvent via the phosphate groups is the key to excess energy dissipation in both single- and double-stranded DNA.

Thermodynamic properties of UF sub 6 measured with a ballistic piston compressor

Science.gov (United States)

Sterritt, D. E.; Lalos, G. T.; Schneider, R. T.

1973-01-01

From experiments performed with a ballistic piston compressor, certain thermodynamic properties of uranium hexafluoride were investigated. Difficulties presented by the nonideal processes encountered in ballistic compressors are discussed and a computer code BCCC (Ballistic Compressor Computer Code) is developed to analyze the experimental data. The BCCC unfolds the thermodynamic properties of uranium hexafluoride from the helium-uranium hexafluoride mixture used as the test gas in the ballistic compressor. The thermodynamic properties deduced include the specific heat at constant volume, the ratio of specific heats for UF6, and the viscous coupling constant of helium-uranium hexafluoride mixtures.

Vibrational dynamics of aqueous hydroxide solutions probed using broadband 2DIR spectroscopy

International Nuclear Information System (INIS)

Mandal, Aritra; Tokmakoff, Andrei

2015-01-01

We employed ultrafast transient absorption and broadband 2DIR spectroscopy to study the vibrational dynamics of aqueous hydroxide solutions by exciting the O–H stretch vibrations of the strongly hydrogen-bonded hydroxide solvation shell water and probing the continuum absorption of the solvated ion between 1500 and 3800 cm −1 . We observe rapid vibrational relaxation processes on 150–250 fs time scales across the entire probed spectral region as well as slower vibrational dynamics on 1–2 ps time scales. Furthermore, the O–H stretch excitation loses its frequency memory in 180 fs, and vibrational energy exchange between bulk-like water vibrations and hydroxide-associated water vibrations occurs in ∼200 fs. The fast dynamics in this system originate in strong nonlinear coupling between intra- and intermolecular vibrations and are explained in terms of non-adiabatic vibrational relaxation. These measurements indicate that the vibrational dynamics of the aqueous hydroxide complex are faster than the time scales reported for long-range transport of protons in aqueous hydroxide solutions

The vibrational and configurational entropy of α-brass

International Nuclear Information System (INIS)

Benisek, Artur; Dachs, Edgar; Salihović, Miralem; Paunovic, Aleksandar; Maier, Maria E.

2014-01-01

Highlights: • The heat capacity of two α-brass samples was measured from T = 5 K to 300 K. • Above T = 300 K, the ordering/disordering processes were investigated calorimetrically. • The vibrational and configurational entropies of α-brass were calculated. • A volume vs. bulk modulus approach describing the excess entropy was tested. -- Abstract: The heat capacities of two samples of a fcc Cu–Zn alloy with the composition CuZn15 and CuZn34 were measured from T = 5 K to 573 K using relaxation and differential scanning calorimetry. Below ∼90 K, they are characterised by negative excess heat capacities deviating from ideal mixing by up to −0.20 and −0.44 J · mol −1 · K −1 for CuZn15 and CuZn34, respectively. The excess heat capacities produce excess vibrational entropies, which are less negative compared to the excess entropy available from the literature. Since the literature entropy data contain both, the configurational and the vibrational part of the entropy, the difference is attributed to the excess configurational entropy. The thermodynamics of different short-range ordered samples was also investigated. The extent of the short-range order had no influence on the heat capacity below T = 300 K. Above T = 300 K, where the ordering changed during the measurement, the heat capacity depended strongly on the thermal history of the samples. From these data, the heat and entropy of ordering was calculated. The results on the vibrational entropy of this study were also used to test a relationship for estimating the excess vibrational entropy of mixing

Thermodynamics of small clusters of atoms: A molecular dynamics simulation

DEFF Research Database (Denmark)

Damgaard Kristensen, W.; Jensen, E. J.; Cotterill, Rodney M J

1974-01-01

The thermodynamic properties of clusters containing 55, 135, and 429 atoms have been calculated using the molecular dynamics method. Structural and vibrational properties of the clusters were examined at different temperatures in both the solid and the liquid phase. The nature of the melting...... transition was investigated, and a number of properties, such as melting temperature, latent heat of melting, and premelting phenomena, were found to vary with cluster size. These properties were also found to depend on the structure of the solid phase. In this phase the configuration of lowest free energy...

Satellite Vibration Testing: Angle optimisation method to Reduce Overtesting

Science.gov (United States)

Knight, Charly; Remedia, Marcello; Aglietti, Guglielmo S.; Richardson, Guy

2018-06-01

Spacecraft overtesting is a long running problem, and the main focus of most attempts to reduce it has been to adjust the base vibration input (i.e. notching). Instead this paper examines testing alternatives for secondary structures (equipment) coupled to the main structure (satellite) when they are tested separately. Even if the vibration source is applied along one of the orthogonal axes at the base of the coupled system (satellite plus equipment), the dynamics of the system and potentially the interface configuration mean the vibration at the interface may not occur all along one axis much less the corresponding orthogonal axis of the base excitation. This paper proposes an alternative testing methodology in which the testing of a piece of equipment occurs at an offset angle. This Angle Optimisation method may have multiple tests but each with an altered input direction allowing for the best match between all specified equipment system responses with coupled system tests. An optimisation process that compares the calculated equipment RMS values for a range of inputs with the maximum coupled system RMS values, and is used to find the optimal testing configuration for the given parameters. A case study was performed to find the best testing angles to match the acceleration responses of the centre of mass and sum of interface forces for all three axes, as well as the von Mises stress for an element by a fastening point. The angle optimisation method resulted in RMS values and PSD responses that were much closer to the coupled system when compared with traditional testing. The optimum testing configuration resulted in an overall average error significantly smaller than the traditional method. Crucially, this case study shows that the optimum test campaign could be a single equipment level test opposed to the traditional three orthogonal direction tests.

The effects of an inserted linear carbon chain on the vibration of a carbon nanotube

International Nuclear Information System (INIS)

Hu, Z L; Guo, X M; Ru, C Q

2007-01-01

An elastic string-elastic shell model is developed to study the coupled vibration of a carbon nanowire made of a linear carbon chain (C-chain) inserted inside a carbon nanotube (CNT). It is shown that the vibration of the inserted C-chain is coupled with vibration of the CNT only for vibration modes with circumferential wavenumber n = 1. In other cases, such as axisymmetric modes (n = 0) or higher-order vibration modes with n≥2, total resultant van der Waals (vdW) force acting on the C-chain due to the innermost tube always vanishes, and therefore vibration of the CNT does not cause vibration of the inserted C-chain, although the existence of the C-chain does have an effect on the vibration of the CNT through the chain-CNT vdW forces acting on the innermost tube. The present model predicts that non-coaxial vibration between the C-chain and the innermost tube does not occur due to negligible bending rigidity of the C-chain. In addition, it is found that the C-chain has most significant effect on the lowest frequency associated with the radial vibration mode for circumferential wavenumber 2 (n = 2). In particular, the effect of the C-chain on the axisymmetric radial breathing frequencies (n = 0) predicted by the present model is found to be in reasonable agreement with known experimental and modeling results available in the literature. The present work offers systematic modeling results on the effects of an inserted C-chain on the vibration of CNTs

Vibrational and vibronic coherences in the dynamics of the FMO complex

Energy Technology Data Exchange (ETDEWEB)

Liu, Xiaomeng; Kühn, Oliver, E-mail: oliver.kuehn@uni-rostock.de

2016-12-20

The coupled exciton–vibrational dynamics of a seven site Frenkel exciton model of the Fenna–Matthews–Olson (FMO) complex is investigated using a Quantum Master Equation approach. Thereby, one vibrational mode per monomer is treated explicitly as being part of the relevant system. Emphasis is put on the comparison of this model with that of a purely excitonic relevant system. Further, the effects of two different approximations to the exciton–vibrational basis are investigated, namely the one- and two-particle description. Analysis of the vibronic and vibrational density matrix in the site basis points to the importance of on- and inter-site coherences for the exciton transfer. Here, one- and two-particle approximations give rise to qualitatively different results.

Vibrationally-resolved Charge Transfer of O^3+ Ions with Molecular Hydrogen

Science.gov (United States)

Wang, J. G.; Stancil, P. C.; Turner, A. R.; Cooper, D. L.

2003-05-01

Charge transfer processes due to collisions of ground state O^3+ ions with H2 are investigated using the quantum-mechanical molecular-orbital close-coupling (MOCC) method. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained with the spin-coupled valence-bond approach. Vibrationally-resolved cross sections for energies between 0.1 eV/u and 2 keV/u using the infinite order sudden approximation (IOSA), vibrational sudden approximation (VSA), and electronic approximation (EA), but including Frank-Condon factors (the centroid approximation) will be presented. Comparison with existing experimental data for total cross sections shows best agreement with IOSA and discrepancies for VSA and EA. Triplet-singlet cross section ratios obtained with IOSA are found generally to be in harmony with experiment. JGW and PCS acknowledge support from NASA grant 11453.

Vibrational transition moments of CH4 from first principles

Science.gov (United States)

Yurchenko, Sergei N.; Tennyson, Jonathan; Barber, Robert J.; Thiel, Walter

2013-09-01

New nine-dimensional (9D), ab initio electric dipole moment surfaces (DMSs) of methane in its ground electronic state are presented. The DMSs are computed using an explicitly correlated coupled cluster CCSD(T)-F12 method in conjunction with an F12-optimized correlation consistent basis set of the TZ-family. A symmetrized molecular bond representation is used to parameterise these 9D DMSs in terms of sixth-order polynomials. Vibrational transition moments as well as band intensities for a large number of IR-active vibrational bands of 12CH4 are computed by vibrationally averaging the ab initio dipole moment components. The vibrational wavefunctions required for these averages are computed variationally using the program TROVE and a new ‘spectroscopic’ 12CH4 potential energy surface. The new DMSs will be used to produce a hot line list for 12CH4.

Normal modes of vibration in nickel

Energy Technology Data Exchange (ETDEWEB)

Birgeneau, R J [Yale Univ., New Haven, Connecticut (United States); Cordes, J [Cambridge Univ., Cambridge (United Kingdom); Dolling, G; Woods, A D B

1964-07-01

The frequency-wave-vector dispersion relation, {nu}(q), for the normal vibrations of a nickel single crystal at 296{sup o}K has been measured for the [{zeta}00], [{zeta}00], [{zeta}{zeta}{zeta}], and [0{zeta}1] symmetric directions using inelastic neutron scattering. The results can be described in terms of the Born-von Karman theory of lattice dynamics with interactions out to fourth-nearest neighbors. The shapes of the dispersion curves are very similar to those of copper, the normal mode frequencies in nickel being about 1.24 times the corresponding frequencies in copper. The fourth-neighbor model was used to calculate the frequency distribution function g({nu}) and related thermodynamic properties. (author)

Fluid lipid bilayers: Intermonolayer coupling and its thermodynamic manifestations

DEFF Research Database (Denmark)

Hansen, Per Lyngs; Miao, Ling; Ipsen, John Hjorth

1998-01-01

of a phenomenological model that describes the necessary types of degrees of freedom and their interplay, which reflects different modes of intermonolayer coupling. Furthermore, we investigate! based on the phenomenological model, the manifestations of the intermonolayer coupling both in the lateral ordering processes...

Spectral methods for study of the G-protein-coupled receptor rhodopsin: I. Vibrational and electronic spectroscopy

Science.gov (United States)

Struts, A. V.; Barmasov, A. V.; Brown, M. F.

2015-05-01

Here we review the application of modern spectral methods for the study of G-protein-coupled receptors (GPCRs) using rhodopsin as a prototype. Because X-ray analysis gives us immobile snapshots of protein conformations, it is imperative to apply spectroscopic methods for elucidating their function: vibrational (Raman, FTIR), electronic (UV-visible absorption, fluorescence) spectroscopies, and magnetic resonance (electron paramagnetic resonance, EPR), and nuclear magnetic resonance (NMR). In the first of the two companion articles, we discuss the application of optical spectroscopy for studying rhodopsin in a membrane environment. Information is obtained regarding the time-ordered sequence of events in rhodopsin activation. Isomerization of the chromophore and deprotonation of the retinal Schiff base leads to a structural change of the protein involving the motion of helices H5 and H6 in a pH-dependent process. Information is obtained that is unavailable from X-ray crystallography, which can be combined with spectroscopic studies to achieve a more complete understanding of GPCR function.

Engineering Vibrationally Assisted Energy Transfer in a Trapped-Ion Quantum Simulator

Science.gov (United States)

Gorman, Dylan J.; Hemmerling, Boerge; Megidish, Eli; Moeller, Soenke A.; Schindler, Philipp; Sarovar, Mohan; Haeffner, Hartmut

2018-01-01

Many important chemical and biochemical processes in the condensed phase are notoriously difficult to simulate numerically. Often, this difficulty arises from the complexity of simulating dynamics resulting from coupling to structured, mesoscopic baths, for which no separation of time scales exists and statistical treatments fail. A prime example of such a process is vibrationally assisted charge or energy transfer. A quantum simulator, capable of implementing a realistic model of the system of interest, could provide insight into these processes in regimes where numerical treatments fail. We take a first step towards modeling such transfer processes using an ion-trap quantum simulator. By implementing a minimal model, we observe vibrationally assisted energy transport between the electronic states of a donor and an acceptor ion augmented by coupling the donor ion to its vibration. We tune our simulator into several parameter regimes and, in particular, investigate the transfer dynamics in the nonperturbative regime often found in biochemical situations.

Relaxation dynamics in quantum dissipative systems: The microscopic effect of intramolecular vibrational energy redistribution

Energy Technology Data Exchange (ETDEWEB)

Uranga-Piña, L. [Facultad de Física, Universidad de la Habana, San Lázaro y L, Vedado, 10400 Havana (Cuba); Institute for Chemistry and Biochemistry, Freie Universität Berlin, Takustr. 3, D-14195 Berlin (Germany); Tremblay, J. C., E-mail: jean.c.tremblay@gmail.com [Institute for Chemistry and Biochemistry, Freie Universität Berlin, Takustr. 3, D-14195 Berlin (Germany)

2014-08-21

We investigate the effect of inter-mode coupling on the vibrational relaxation dynamics of molecules in weak dissipative environments. The simulations are performed within the reduced density matrix formalism in the Markovian regime, assuming a Lindblad form for the system-bath interaction. The prototypical two-dimensional model system representing two CO molecules approaching a Cu(100) surface is adapted from an ab initio potential, while the diatom-diatom vibrational coupling strength is systematically varied. In the weak system-bath coupling limit and at low temperatures, only first order non-adiabatic uni-modal coupling terms contribute to surface-mediated vibrational relaxation. Since dissipative dynamics is non-unitary, the choice of representation will affect the evolution of the reduced density matrix. Two alternative representations for computing the relaxation rates and the associated operators are thus compared: the fully coupled spectral basis, and a factorizable ansatz. The former is well-established and serves as a benchmark for the solution of Liouville-von Neumann equation. In the latter, a contracted grid basis of potential-optimized discrete variable representation is tailored to incorporate most of the inter-mode coupling, while the Lindblad operators are represented as tensor products of one-dimensional operators, for consistency. This procedure results in a marked reduction of the grid size and in a much more advantageous scaling of the computational cost with respect to the increase of the dimensionality of the system. The factorizable method is found to provide an accurate description of the dissipative quantum dynamics of the model system, specifically of the time evolution of the state populations and of the probability density distribution of the molecular wave packet. The influence of intra-molecular vibrational energy redistribution appears to be properly taken into account by the new model on the whole range of coupling strengths. It

Peculiarities of Vibration Characteristics of Amorphous Ices

Science.gov (United States)

Gets, Kirill V.; Subbotin, Oleg S.; Belosludov, Vladimir R.

2012-03-01

Dynamic properties of low (LDA), high (HDA) and very high (VHDA) density amorphous ices were investigated within the approach based on Lattice Dynamics simulations. In this approach, we assume that the short-range molecular order mainly determines the dynamic and thermodynamic properties of amorphous ices. Simulation cell of 512 water molecules with periodical boundary conditions and disordering allows us to study dynamical properties and dispersion curves in the Brillouin zone of pseudo-crystal. Existence of collective phenomena in amorphous ices which is usual for crystals but anomalous for disordered phase was confirmed in our simulations. Molecule amplitudes of delocalized (collective) as well as localized vibrations have been considered.

Thermodynamics, phase transition and quasinormal modes with Weyl corrections

Energy Technology Data Exchange (ETDEWEB)

Mahapatra, Subhash [The Institute of Mathematical Sciences,Chennai 600113 (India)

2016-04-21

We study charged black holes in D dimensional AdS space, in the presence of four derivative Weyl correction. We obtain the black hole solution perturbatively up to first as well as second order in the Weyl coupling, and show that first law of black hole thermodynamics is satisfied in all dimensions. We study its thermodynamic phase transition and then calculate the quasinormal frequencies of the massless scalar field perturbation. We find that, here too, the quasinormal frequencies capture the essence of black hole phase transition. Few subtleties near the second order critical point are discussed.

Study of thermodynamic stabilities of polytypes of n-C36H74 by solubility measurements and incoherent inelastic neutron scattering

Science.gov (United States)

Kubota, Hideki; Kaneko, Fumitoshi; Kawaguchi, Tatsuya

2005-01-01

The thermodynamic properties of the two polytypes of n-hexatriacontane (n-C36H74), single-layered structure Mon and double-layered structure Orth II have been investigated by means of solubility measurements and incoherent inelastic neutron scattering. The solubility measurements reveal that Orth II is more stable than Mon by 1.2 kJ/mol because of the advantage of larger entropy. The neutron scattering measurements show that the vibrational modes of Orth II shift to the lower frequencies compared with those of Mon in the frequency region below 120 cm-1. The advantage of Orth II in vibrational entropy due to the low-frequency shifts is estimated to be 9.6 J K-1/mol at 288 K under the harmonic approximation, which nearly agrees with the entropy difference of 6.8 J K-1/mol between Mon and Orth II determined by solubility measurements. These results suggest that the difference in vibrational entropy due to low-frequency modes mainly contributes to the relative thermodynamic stabilities of polytypic structures of long-chain compounds. From the frequency of methyl torsional mode, it is suggested that the cohesive force at the lamellar interface is stronger in Mon than in Orth II.

Thermodynamics

CERN Document Server

Fermi, Enrico

1956-01-01

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

Mechanical core coupling and reactors stability

International Nuclear Information System (INIS)

Suarez Antola, R.

2006-01-01

Structural parts of nuclear reactors are complex mechanical systems, able to vibrate with a set of proper frequencies when suitably excited. Cyclical variations in the strain state of the materials, including density perturbations, are produced. This periodic changes may affect reactor reactivity. But a variation in reactivity affects reactor thermal power, thus modifying the temperature field of the abovementiones materials. If the variation in temperature fields is fast enough, thermal-mechanical coupling may produce fast variations in strain states, and this, at its turn, modifies the reactivity, and so on. This coupling between mechanical vibrations of the structure and the materials of the core, with power oscillations of the reactor, not only may not be excluded a priori, but it seems that it has been present in some stage of the incidents or accidents that happened during the development of nuclear reactor technology. The purpose of the present communication is: (a) To review and generalize some mathematical models that were proposed in order to describe thermal-mechanical coupling in nuclear reactors. (b) To discuss some conditions in which significant instabilities could arise, including large amplitude power oscillations coupled with mechanical vibrations whose amplitudes are too small to be excluded by conventional criteria of mechanical design. Enough Certain aspects of thr physical safety of nuclear power reactors, that are objected by people that opposes to the renaissance of nucleoelectric generation, are discussed in the framework of the mathematical model proposed in this paper [es

Thermodynamic properties of diamond and wurtzite model fluids from computer simulation and thermodynamic perturbation theory

Science.gov (United States)

Zhou, S.; Solana, J. R.

2018-03-01

Monte Carlo NVT simulations have been performed to obtain the thermodynamic and structural properties and perturbation coefficients up to third order in the inverse temperature expansion of the Helmholtz free energy of fluids with potential models proposed in the literature for diamond and wurtzite lattices. These data are used to analyze performance of a coupling parameter series expansion (CPSE). The main findings are summarized as follows, (1) The CPSE provides accurate predictions of the first three coefficient in the inverse temperature expansion of Helmholtz free energy for the potential models considered and the thermodynamic properties of these fluids are predicted more accurately when the CPSE is truncated at second or third order. (2) The Barker-Henderson (BH) recipe is appropriate for determining the effective hard sphere diameter for strongly repulsive potential cores, but its performance worsens with increasing the softness of the potential core. (3) For some thermodynamic properties the first-order CPSE works better for the diamond potential, whose tail is dominated by repulsive interactions, than for the potential, whose tail is dominated by attractive interactions. However, the first-order CPSE provides unsatisfactory results for the excess internal energy and constant-volume excess heat capacity for the two potential models.

Thermodynamic properties of sea air

Directory of Open Access Journals (Sweden)

R. Feistel

2010-02-01

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

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

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

Local vibrational modes of the water dimer - Comparison of theory and experiment

Science.gov (United States)

Kalescky, R.; Zou, W.; Kraka, E.; Cremer, D.

2012-12-01

Local and normal vibrational modes of the water dimer are calculated at the CCSD(T)/CBS level of theory. The local H-bond stretching frequency is 528 cm-1 compared to a normal mode stretching frequency of just 143 cm-1. The adiabatic connection scheme between local and normal vibrational modes reveals that the lowering is due to mass coupling, a change in the anharmonicity, and coupling with the local HOH bending modes. The local mode stretching force constant is related to the strength of the H-bond whereas the normal mode stretching force constant and frequency lead to an erroneous underestimation of the H-bond strength.

Advances in nonlinear vibration analysis of structures. Part-I. Beams

Indian Academy of Sciences (India)

Unknown

element analysis of nonlinear beams under static and dynamic loads. ... linearization, substitution of inplane boundary conditions at element level rather .... Modelling the nonlinear vibration problems using finite elements, albeit with a couple.

Determining Membrane Protein-Lipid Binding Thermodynamics Using Native Mass Spectrometry.

Science.gov (United States)

Cong, Xiao; Liu, Yang; Liu, Wen; Liang, Xiaowen; Russell, David H; Laganowsky, Arthur

2016-04-06

Membrane proteins are embedded in the biological membrane where the chemically diverse lipid environment can modulate their structure and function. However, the thermodynamics governing the molecular recognition and interaction of lipids with membrane proteins is poorly understood. Here, we report a method using native mass spectrometry (MS), to determine thermodynamics of individual ligand binding events to proteins. Unlike conventional methods, native MS can resolve individual ligand binding events and, coupled with an apparatus to control the temperature, determine binding thermodynamic parameters, such as for protein-lipid interactions. We validated our approach using three soluble protein-ligand systems (maltose binding protein, lysozyme, and nitrogen regulatory protein) and obtained similar results to those using isothermal titration calorimetry and surface plasmon resonance. We also determined for the first time the thermodynamics of individual lipid binding to the ammonia channel (AmtB), an integral membrane protein from Escherichia coli. Remarkably, we observed distinct thermodynamic signatures for the binding of different lipids and entropy-enthalpy compensation for binding lipids of variable chain length. Additionally, using a mutant form of AmtB that abolishes a specific phosphatidylglycerol (PG) binding site, we observed distinct changes in the thermodynamic signatures for binding PG, implying these signatures can identify key residues involved in specific lipid binding and potentially differentiate between specific lipid binding sites.

Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method

Directory of Open Access Journals (Sweden)

G. R. Ramkumaar

2013-01-01

Full Text Available A systematic vibrational spectroscopic assignment and analysis of tenofovir has been carried out by using FTIR and FT-Raman spectral data. The vibrational analysis was aided by electronic structure calculations—hybrid density functional methods (B3LYP/6-311++G(d,p, B3LYP/6-31G(d,p, and B3PW91/6-31G(d,p. Molecular equilibrium geometries, electronic energies, IR intensities, and harmonic vibrational frequencies have been computed. The assignments proposed based on the experimental IR and Raman spectra have been reviewed and complete assignment of the observed spectra have been proposed. UV-visible spectrum of the compound was also recorded and the electronic properties such as HOMO and LUMO energies and were determined by time-dependent DFT (TD-DFT method. The geometrical, thermodynamical parameters, and absorption wavelengths were compared with the experimental data. The B3LYP/6-311++G(d,p-, B3LYP/6-31G(d,p-, and B3PW91/6-31G(d,p-based NMR calculation procedure was also done. It was used to assign the 13C and 1H NMR chemical shift of tenofovir.

Collective vibrations as doorway states in the damping of nuclear motion

International Nuclear Information System (INIS)

Broglia, R.A.

1983-01-01

The damping of single-particle and giant resonances is studied. Doorway states containing low-lying surface vibrations are found to play a central role in this process. The coupling to these states lead to damping widths consistent with the empirical systematics. It is however not possible to directly relate these two quantities because of the central role played by the correlation between the particles and the hole in the vibration. (Auth.)

Improvement Performance of the Filling Step in Injection Mold through Vibration

Directory of Open Access Journals (Sweden)

Trejo-Hernández M.

2012-10-01

Full Text Available This paper shows the flow improvement in the filling step of the polymer injection process due to the polymer excitation though vibration. This process can be split up into three main steps: filling, pocking and cooling. Several mechanical and aesthetic properties of the finished product can be changed in the filling step. The objective of this investigation is to demonstrate the improvement in the filling mold under vibration without adding chemical products. To reach this result, an experimental mold was designed and manufactured in which a vibration device was coupled; it was possible to demonstrate the vibration advantage through this process. Moreover, a heuristic methodology was proposed for the experiment which shows an improvement in the filling process with frequencies close to 3 Hz.

Fluid-elastic vibration in two-phase cross flow

International Nuclear Information System (INIS)

Sasakawa, T.; Serizawa, A.; Kawara, Z.

2003-01-01

The present work aims at clarifying the mechanisms of fluid elastic vibration of tube bundles in two-phase cross flow. The experiment is conducted using air-water two-phase flow under atmospheric pressure. The test section is a 1.03m long transparent acrylic square duct with 128 x 128 mm 2 cross section, which consists of 3 rod-rows with 5 rods in each row. The rods are 125mm long aluminum rods with 22 mm in diameter (p/D=1.45). The natural frequency of rod vibration is about 30Hz. The result indicated a diversion of observed trend in vibration behavior depending on two-phase flow patterns either bubbly flow or churn flow. Specifically, in churn flow, the fluid elastic vibration has been observed to occur when the frequency in void fraction fluctuation approached to the natural frequency of the rods, but this was not the case in fluid elastic vibration in bubbly flow. This fact suggests the existence of mechanisms closely coupled with two-phase flow structures depending on the flow patterns, that is, static two-phase character-controlled mechanism in bubbly flow and dynamic character- controlled in churn flow

Unifying mechanical and thermodynamic descriptions across the thioredoxin protein family.

Science.gov (United States)

Mottonen, James M; Xu, Minli; Jacobs, Donald J; Livesay, Dennis R

2009-05-15

We compare various predicted mechanical and thermodynamic properties of nine oxidized thioredoxins (TRX) using a Distance Constraint Model (DCM). The DCM is based on a nonadditive free energy decomposition scheme, where entropic contributions are determined from rigidity and flexibility of structure based on distance constraints. We perform averages over an ensemble of constraint topologies to calculate several thermodynamic and mechanical response functions that together yield quantitative stability/flexibility relationships (QSFR). Applied to the TRX protein family, QSFR metrics display a rich variety of similarities and differences. In particular, backbone flexibility is well conserved across the family, whereas cooperativity correlation describing mechanical and thermodynamic couplings between the residue pairs exhibit distinctive features that readily standout. The diversity in predicted QSFR metrics that describe cooperativity correlation between pairs of residues is largely explained by a global flexibility order parameter describing the amount of intrinsic flexibility within the protein. A free energy landscape is calculated as a function of the flexibility order parameter, and key values are determined where the native-state, transition-state, and unfolded-state are located. Another key value identifies a mechanical transition where the global nature of the protein changes from flexible to rigid. The key values of the flexibility order parameter help characterize how mechanical and thermodynamic response is linked. Variation in QSFR metrics and key characteristics of global flexibility are related to the native state X-ray crystal structure primarily through the hydrogen bond network. Furthermore, comparison of three TRX redox pairs reveals differences in thermodynamic response (i.e., relative melting point) and mechanical properties (i.e., backbone flexibility and cooperativity correlation) that are consistent with experimental data on thermal stabilities

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

Science.gov (United States)

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

2017-12-01

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

Flow induced vibrations of piping

International Nuclear Information System (INIS)

Gibert, R.J.; Axisa, F.

1977-01-01

In order to design the supports of piping systems, estimations of the vibrations induced by the fluid conveyed through the pipes are generally needed. For that purpose it is necessary to calculate the model parameters of liquid containing pipes. In most computer codes, fluid effects are accounted for just by adding the fluid mass to the structure. This may lead to serious errors. This paper presents a method to take into account these effects, by solving a coupled mechanical-acoustical problem: the computer code TEDEL of the C.E.A /D.E.M.T. System, based on the finite-elements method, has been extended to calculate simultaneously the pressure fluctuations in the fluid and the vibrations of the pipe. By this way the mechanical-acoustical coupled eigenmodes of any piping system can be obtained. These eigenmodes are used to determine the response of the system to various sources. Equations have been written in the hypohesis that acoustical wave lengths remain large compared to the diameter of the pipe. The method has been checked by an experiment performed on the GASCOGNE loop at D.E.M.T. The piping system under test consists of a tube with four elbows. The circuit is ended at each extremity by a large vessel which performs acoustical isolation by generating modes for the pressure. Excitation of the circuit is caused by a valve located near the downstream vessel. This provides an efficient localised broad band acoustical source. The comparison between the test results and the calculations has shown that the low frequency resonant characteristics of the pipe and the vibrational amplitude at various flow-rates can be correctly predicted

Role of interlayer coupling in ultra thin MoS2

KAUST Repository

Cheng, Yingchun

2012-01-01

The effects of interlayer coupling on the vibrational and electronic properties of ultra thin MoS 2 were studied by ab initio calculations. For smaller slab thickness, the interlayer distance is significantly elongated because of reduced interlayer coupling. This explains the anomalous thickness dependence of the lattice vibrations observed by Lee et al. (ACS Nano, 2010, 4, 2695). The absence of interlayer coupling in mono-layer MoS 2 induces a transition from direct to indirect band gap behaviour. Our results demonstrate a strong interplay between the intralayer chemical bonding and the interlayer van-der-Waals interaction. This journal is © 2012 The Royal Society of Chemistry.

Statistical thermodynamics

International Nuclear Information System (INIS)

Lim, Gyeong Hui

2008-03-01

This book consists of 15 chapters, which are basic conception and meaning of statistical thermodynamics, Maxwell-Boltzmann's statistics, ensemble, thermodynamics function and fluctuation, statistical dynamics with independent particle system, ideal molecular system, chemical equilibrium and chemical reaction rate in ideal gas mixture, classical statistical thermodynamics, ideal lattice model, lattice statistics and nonideal lattice model, imperfect gas theory on liquid, theory on solution, statistical thermodynamics of interface, statistical thermodynamics of a high molecule system and quantum statistics

Electricity Generation Characteristics of Energy-Harvesting System with Piezoelectric Element Using Mechanical-Acoustic Coupling

Directory of Open Access Journals (Sweden)

Hirotarou Tsuchiya

2016-01-01

Full Text Available This paper describes the electricity generation characteristics of a new energy-harvesting system with piezoelectric elements. The proposed system is composed of a rigid cylinder and thin plates at both ends. The piezoelectric elements are installed at the centers of both plates, and one side of each plate is subjected to a harmonic point force. In this system, vibration energy is converted into electrical energy via electromechanical coupling between the plate vibration and piezoelectric effect. In addition, the plate vibration excited by the point force induces a self-sustained vibration at the other plate via mechanical-acoustic coupling between the plate vibrations and an internal sound field into the cylindrical enclosure. Therefore, the electricity generation characteristics should be considered as an electromechanical-acoustic coupling problem. The characteristics are estimated theoretically and experimentally from the electric power in the electricity generation, the mechanical power supplied to the plate, and the electricity generation efficiency that is derived from the ratio of both power. In particular, the electricity generation efficiency is one of the most appropriate factors to evaluate a performance of electricity generation systems. Thus, the effect of mechanical-acoustic coupling is principally evaluated by examining the electricity generation efficiency.

Carbon Nanotube Tape Vibrating Gyroscope

Science.gov (United States)

Tucker, Dennis Stephen (Inventor)

2016-01-01

A vibrating gyroscope includes a piezoelectric strip having length and width dimensions. The piezoelectric strip includes a piezoelectric material and carbon nanotubes (CNTs) substantially aligned and polled along the strip's length dimension. A spindle having an axis of rotation is coupled to the piezoelectric strip. The axis of rotation is parallel to the strip's width dimension. A first capacitance sensor is mechanically coupled to the spindle for rotation therewith. The first capacitance sensor is positioned at one of the strip's opposing ends and is spaced apart from one of the strip's opposing faces. A second capacitance sensor is mechanically coupled to the spindle for rotation therewith. The second capacitance sensor is positioned at another of the strip's opposing ends and is spaced apart from another of the strip's opposing faces. A voltage source applies an AC voltage to the piezoelectric strip.

Thermodynamic properties of 1-phenylnaphthalene and 2-phenylnaphthalene

International Nuclear Information System (INIS)

Chirico, Robert D.; Steele, William V.; Kazakov, Andrei F.

2014-01-01

Highlights: • Heat capacities, vapor pressures, enthalpies of combustion, and densities were measured for 1-phenylnaphthalene (1-PhN). • Heat capacities and vapor pressures were measured for 2-phenylnaphthalene (2-PhN). • Independent ideal-gas entropies derived with the calorimetric results and statistical methods are in accord for 1-PhN. • 2-PhN showed glassy-crystal behavior in the solid state, and an entropy deficit is demonstrated. - Abstract: Measurements leading to the calculation of thermodynamic properties in the ideal-gas state for 1-phenylnaphthalene (Chemical Abstracts registry number [605-02-7]) and 2-phenylnaphthalene (Chemical Abstracts registry number [612-94-2]) are reported. Experimental methods for 1-phenylnaphthalene were adiabatic heat-capacity calorimetry, differential scanning calorimetry, inclined-piston manometry, comparative ebulliometry, vibrating-tube densitometry, and combustion calorimetry. For 2-phenylnaphthalene, the experimental methods were adiabatic heat-capacity calorimetry, differential scanning calorimetry, and comparative ebulliometry. Critical properties were estimated for both compounds. Molar thermodynamic functions (enthalpies, entropies, and Gibbs free energies) for the condensed and ideal-gas states were derived from the experimental studies at selected temperatures. Statistical calculations were performed based on molecular geometry optimization and vibrational frequencies calculated at the B3LYP/6-31+G(d, p) and B3LYP/cc-pVTZ levels of theory. Ideal-gas entropies derived with two the independent methods are shown to be in good accord for 1-phenylnaphthalene, but significant differences are apparent for 2-phenylnaphthalene. These differences are likely due to a disorder of unknown type in the crystals of 2-phenylnaphthalene at low temperatures, as evidenced by the presence of a glass-like transition in the measured heat capacities for the solid state. All experimental results are compared with property values

Electron-vibron coupling effects on electron transport via a single-molecule magnet

Science.gov (United States)

McCaskey, Alexander; Yamamoto, Yoh; Warnock, Michael; Burzurí, Enrique; van der Zant, Herre S. J.; Park, Kyungwha

2015-03-01

We investigate how the electron-vibron coupling influences electron transport via an anisotropic magnetic molecule, such as a single-molecule magnet (SMM) Fe4, by using a model Hamiltonian with parameter values obtained from density-functional theory (DFT). The magnetic anisotropy parameters, vibrational energies, and electron-vibron coupling strengths of the Fe4 are computed using DFT. A giant spin model is applied to the Fe4 with only two charge states, specifically a neutral state with a total spin S =5 and a singly charged state with S =9 /2 , which is consistent with our DFT result and experiments on Fe4 single-molecule transistors. In sequential electron tunneling, we find that the magnetic anisotropy gives rise to new features in the conductance peaks arising from vibrational excitations. In particular, the peak height shows a strong, unusual dependence on the direction as well as magnitude of applied B field. The magnetic anisotropy also introduces vibrational satellite peaks whose position and height are modified with the direction and magnitude of applied B field. Furthermore, when multiple vibrational modes with considerable electron-vibron coupling have energies close to one another, a low-bias current is suppressed, independently of gate voltage and applied B field, although that is not the case for a single mode with a similar electron-vibron coupling. In the former case, the conductance peaks reveal a stronger B -field dependence than in the latter case. The new features appear because the magnetic anisotropy barrier is of the same order of magnitude as the energies of vibrational modes with significant electron-vibron coupling. Our findings clearly show the interesting interplay between magnetic anisotropy and electron-vibron coupling in electron transport via the Fe4. Similar behavior can be observed in transport via other anisotropic magnetic molecules.

Thermodynamic and Quantum Thermodynamic Analyses of Brownian Movement

OpenAIRE

Gyftopoulos, Elias P.

2006-01-01

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

Electronic energy transfer through non-adiabatic vibrational-electronic resonance. I. Theory for a dimer

Science.gov (United States)

Tiwari, Vivek; Peters, William K.; Jonas, David M.

2017-10-01

Non-adiabatic vibrational-electronic resonance in the excited electronic states of natural photosynthetic antennas drastically alters the adiabatic framework, in which electronic energy transfer has been conventionally studied, and suggests the possibility of exploiting non-adiabatic dynamics for directed energy transfer. Here, a generalized dimer model incorporates asymmetries between pigments, coupling to the environment, and the doubly excited state relevant for nonlinear spectroscopy. For this generalized dimer model, the vibrational tuning vector that drives energy transfer is derived and connected to decoherence between singly excited states. A correlation vector is connected to decoherence between the ground state and the doubly excited state. Optical decoherence between the ground and singly excited states involves linear combinations of the correlation and tuning vectors. Excitonic coupling modifies the tuning vector. The correlation and tuning vectors are not always orthogonal, and both can be asymmetric under pigment exchange, which affects energy transfer. For equal pigment vibrational frequencies, the nonadiabatic tuning vector becomes an anti-correlated delocalized linear combination of intramolecular vibrations of the two pigments, and the nonadiabatic energy transfer dynamics become separable. With exchange symmetry, the correlation and tuning vectors become delocalized intramolecular vibrations that are symmetric and antisymmetric under pigment exchange. Diabatic criteria for vibrational-excitonic resonance demonstrate that anti-correlated vibrations increase the range and speed of vibronically resonant energy transfer (the Golden Rule rate is a factor of 2 faster). A partial trace analysis shows that vibronic decoherence for a vibrational-excitonic resonance between two excitons is slower than their purely excitonic decoherence.

Nonlinear laser dynamics induced by frequency shifted optical feedback: application to vibration measurements.

Science.gov (United States)

Girardeau, Vadim; Goloni, Carolina; Jacquin, Olivier; Hugon, Olivier; Inglebert, Mehdi; Lacot, Eric

2016-12-01

In this article, we study the nonlinear dynamics of a laser subjected to frequency shifted optical reinjection coming back from a vibrating target. More specifically, we study the nonlinear dynamical coupling between the carrier and the vibration signal. The present work shows how the nonlinear amplification of the vibration spectrum is related to the strength of the carrier and how it must be compensated to obtain accurate (i.e., without bias) vibration measurements. The theoretical predictions, confirmed by numerical simulations, are in good agreement with the experimental data. The main motivation of this study is the understanding of the nonlinear response of a laser optical feedback imaging sensor for quantitative phase measurements of small vibrations in the case of strong optical feedback.

Vibration-rotational overtones absorption of solid hydrogens using optoacoustic spectroscopy technique

International Nuclear Information System (INIS)

Vieira, M.M.F.

1985-01-01

Vibrational-rotational overtones absorption solid hydrogens (H 2 , D 2 , HD) is studied using pulsed laser piezoeletric transducer (PULPIT) optoacoustic spectroscopy is studied. A general downward shift in energy from isolated molecular energies is observed. Studying normal-hydrogen it was observed that the phonon excitations associated with double-molecular transitions are predominantly transverse-optical phonons, whereas the excitations associated with single-molecular transitions are predominantly longitudinal - optical phonons. Multiplet structures were observed for certain double transitions in parahydrogen and orthodeuterium. The HD spectrum, besides presenting the sharp zero-phonon lines and the associated phonon side bands, like H 2 and D 2 , showed also two different features. This observation was common to all the transitions involving pure rotational excitation in H 2 and D 2 , which showed broad linewidths. This, together with some other facts (fluorescence lifetime *approx*10 5 sec; weak internal vibration and lattice coupling), led to the proposition of a mechanism for the fast nonradiative relaxation in solid hydrogens, implied from some observed experimental evidences. This relaxation, due to strong coupling, would happen in two steps: the internal vibration modes would relax to the rotational modes of the molecules, and then this rotational modes would relax to the lattice vibration modes. (Author) [pt

Single-crystal-material-based induced-shear actuation for vibration reduction of helicopters with composite rotor system

International Nuclear Information System (INIS)

Pawar, Prashant M; Jung, Sung Nam

2008-01-01

In this study, an assessment is made for the helicopter vibration reduction of composite rotor blades using an active twist control concept. Special focus is given to the feasibility of implementing the benefits of the shear actuation mechanism along with elastic couplings of composite blades for achieving maximum vibration reduction. The governing equations of motion for composite rotor blades with surface bonded piezoceramic actuators are obtained using Hamilton's principle. The equations are then solved for dynamic response using finite element discretization in the spatial and time domains. A time domain unsteady aerodynamic theory with free wake model is used to obtain the airloads. A newly developed single-crystal piezoceramic material is introduced as an actuator material to exploit its superior shear actuation authority. Seven rotor blades with different elastic couplings representing stiffness properties similar to stiff-in-plane rotor blades are used to investigate the hub vibration characteristics. The rotor blades are modeled as a box beam with actuator layers bonded on the outer surface of the top and bottom of the box section. Numerical results show that a notable vibration reduction can be achieved for all the combinations of composite rotor blades. This investigation also brings out the effect of different elastic couplings on various vibration-reduction-related parameters which could be useful for the optimal design of composite helicopter blades

Single-crystal-material-based induced-shear actuation for vibration reduction of helicopters with composite rotor system

Science.gov (United States)

Pawar, Prashant M.; Jung, Sung Nam

2008-12-01

In this study, an assessment is made for the helicopter vibration reduction of composite rotor blades using an active twist control concept. Special focus is given to the feasibility of implementing the benefits of the shear actuation mechanism along with elastic couplings of composite blades for achieving maximum vibration reduction. The governing equations of motion for composite rotor blades with surface bonded piezoceramic actuators are obtained using Hamilton's principle. The equations are then solved for dynamic response using finite element discretization in the spatial and time domains. A time domain unsteady aerodynamic theory with free wake model is used to obtain the airloads. A newly developed single-crystal piezoceramic material is introduced as an actuator material to exploit its superior shear actuation authority. Seven rotor blades with different elastic couplings representing stiffness properties similar to stiff-in-plane rotor blades are used to investigate the hub vibration characteristics. The rotor blades are modeled as a box beam with actuator layers bonded on the outer surface of the top and bottom of the box section. Numerical results show that a notable vibration reduction can be achieved for all the combinations of composite rotor blades. This investigation also brings out the effect of different elastic couplings on various vibration-reduction-related parameters which could be useful for the optimal design of composite helicopter blades.

E x circle epsilon Jahn-Teller anharmonic coupling for an octahedral system

CERN Document Server

Avram, N M; Kibler, M R

2001-01-01

The coupling between doubly degenerate electronic states and doubly degenerate vibrations is analyzed for an octahedral system on the basis of the introduction of an anharmonic Morse potential for the vibronic part. The vibrations are described by anharmonic coherent states and their linear coupling with the electronic states is considered. The matrix elements of the vibronic interaction are built and the energy levels corresponding to the interaction Hamiltonian are derived.

A study on different thermodynamic cycle schemes coupled with a high temperature gas-cooled reactor

International Nuclear Information System (INIS)

Qu, Xinhe; Yang, Xiaoyong; Wang, Jie

2017-01-01

Highlights: • The features of three different power generation schemes, including closed Brayton cycle, non-reheating combined cycle and reheating combined cycle, coupled with high temperature gas-cooled reactor (HTGR) were investigated and compared. • The effects and mechanism of reactor core outlet temperature, compression ratio and other key parameters over cycle characteristics were analyzed by the thermodynamic models.. • It is found that reheated combined cycle has the highest efficiency. Reactor outlet temperature and main steam parameters are key factors to improve the cycle’s performance. - Abstract: With gradual increase in reactor outlet temperature, the efficient power conversion technology has become one of developing trends of (very) high temperature gas-cooled reactors (HTGRs). In this paper, different cycle power generation schemes for HTGRs were systematically studied. Physical and mathematical models were established for these three cycle schemes: closed Brayton cycle, simple combined cycle, and reheated combined cycle. The effects and mechanism of key parameters such as reactor core outlet temperature, reactor core inlet temperature and compression ratio on the features of these cycles were analyzed. Then, optimization results were given with engineering restrictive conditions, including pinch point temperature differences. Results revealed that within the temperature range of HTGRs (700–900 °C), the reheated combined cycle had the highest efficiency, while the simple combined cycle had the lowest efficiency (900 °C). The efficiencies of the closed Brayton cycle, simple combined cycle and reheated combined cycle are 49.5%, 46.6% and 50.1%, respectively. These results provide insights on the different schemes of these cycles, and reveal the effects of key parameters on performance of these cycles. It could be helpful to understand and develop a combined cycle coupled with a high temperature reactor in the future.

Enhanced vibration diagnostics using vibration signature analysis

International Nuclear Information System (INIS)

Ahmed, S.; Shehzad, K.; Zahoor, Y.; Mahmood, A.; Bibi, A.

2001-01-01

Symptoms will appear in equipment, as well as in human beings. when 'suffering from sickness. Symptoms of abnormality in equipment are vibration, noise, deformation, temperature, pressure, electric current, crack, wearing, leakage etc. these are called modes of failure. If the mode of failure is vibration then the vibration signature analysis can be effectively used in order to diagnose the machinery problems. Much valuable information is contained within these vibration 'Spectra' or 'Signatures' but is only of use if the analyst can unlock its 'Secrets'. This paper documents a vibration problem in the motor of a centrifugal pump (Type ETA). It focuses mainly on the roll of modern vibration monitoring system in problem analysis. The problem experienced was the motor unstability and noise due to high vibration. Using enhanced vibration signature data, the problem was analyzed. which suggested that the rotor eccentricity was the cause of excessive noise and vibration in the motor. In conclusion, advanced electronic monitoring and diagnostic systems provide powerful information for machine's condition assessment and problem analysis. Appropriate interpretation and use of this information is important for accurate and effective vibration analysis. (author)

Crystal structure, vibrational and DFT simulation studies of melaminium dihydrogen phosphite monohydrate

Science.gov (United States)

Arjunan, V.; Kalaivani, M.; Marchewka, M. K.; Mohan, S.

2013-08-01

The crystal structure investigations of melamine with phosphorous acid, namely melaminium dihydrogenphosphite monohydrate (C3N6H7·H2PO3·H2O) have been investigated by means of single crystal X-ray diffraction method. The title compound crystallizes in monoclinic crystal system, and the space group is P21/c with a = 10.069 Å, b = 21.592 Å, c = 12.409 Å and Z = 12. The vibrational assignments and analysis of melaminium dihydrogen phosphite monohydrate have also been performed by FTIR, FT-Raman and far-infrared spectral studies. The quantum chemical simulations were performed with DFT (B3LYP) method using 6-31G**, cc-pVTZ, and 6-311++G** basis sets to determine the energy, structural, thermodynamic parameters and vibrational frequencies of melaminium dihydrogen phosphite monohydrate. The hydrogen atom from phosphorous acid was transferred to the melamine molecule giving the singly protonated melaminium cation. The ability of ions to form spontaneous three-dimensional structure through weak Osbnd H···O and Nsbnd H···O hydrogen bonds shows notable vibrational effects.

Coupled Boundary and Finite Element Analysis of Vibration from Railway Tunnels

DEFF Research Database (Denmark)

Andersen, Lars; Jones, C. J. C.

2004-01-01

axis, it is useful to evaluate the potential uses of two-dimensional models before committing to much more costly three-dimensional approaches. The vibration forces in the track due to the passage of a train are by nature three-dimensional and a complete analysis undoubtedly requires a model of three...

Thermodynamic stability studies of Ce-Sb compounds with Fe

Science.gov (United States)

Xie, Yi; Zhang, Jinsuo; Benson, Michael T.; Mariani, Robert D.

2018-02-01

Lanthanide fission products can migrate to the fuel periphery and react with cladding, causing fuel-cladding chemical interaction (FCCI). Adding a fuel additive dopant, such as Sb, can bind lanthanide, such as Ce, into metallic compounds and thus prevent migration. The present study focuses on the thermodynamic stability of Ce-Sb compounds when in contact with the major cladding constituent Fe by conducting diffusion couple tests. Ce-Sb compounds have shown high thermodynamic stability as they did not react with Fe. When Fe-Sb compounds contacted with Ce, Sb was separated out of Fe-Sb compounds and formed the more stable Ce-Sb compounds.

Basic Thermodynamics

International Nuclear Information System (INIS)

Duthil, P

2014-01-01

The goal of this paper is to present a general thermodynamic basis that is useable in the context of superconductivity and particle accelerators. The first part recalls the purpose of thermodynamics and summarizes its important concepts. Some applications, from cryogenics to magnetic systems, are covered. In the context of basic thermodynamics, only thermodynamic equilibrium is considered

Basic Thermodynamics

Energy Technology Data Exchange (ETDEWEB)

Duthil, P [Orsay, IPN (France)

2014-07-01

The goal of this paper is to present a general thermodynamic basis that is useable in the context of superconductivity and particle accelerators. The first part recalls the purpose of thermodynamics and summarizes its important concepts. Some applications, from cryogenics to magnetic systems, are covered. In the context of basic thermodynamics, only thermodynamic equilibrium is considered.

Experimental thermodynamics experimental thermodynamics of non-reacting fluids

CERN Document Server

Neindre, B Le

2013-01-01

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

Deviations from the Boltzmann distribution in vibrationally excited gas flows

International Nuclear Information System (INIS)

Offenhaeuser, F.; Frohn, A.

1986-01-01

A new model for the exchange of vibrational energy in one-dimensional flows of CO 2 -H 2 O-N 2 -O 2 -He gas mixtures is presented. In contrast to previous models, the assumption of local Boltzmann distributions for the vibrational degrees of freedom is not required. This generalization was achieved by the assumption that the molecules are harmonic oscillators with one or more degrees of freedom represented by finite numbers of energy levels. The population densities of these energy levels are coupled by a set of rate equations. It is shown that in some cases of molecular gas flow the Boltzmann distribution for the vibrational degrees of freedom may be disturbed. 12 references

Vibrational spectroscopic study and NBO analysis on tranexamic acid using DFT method

Science.gov (United States)

Muthu, S.; Prabhakaran, A.

2014-08-01

In this work, we reported the vibrational spectra of tranexamic acid (TA) by experimental and quantum chemical calculation. The solid phase FT-Raman and FT-IR spectra of the title compound were recorded in the region 4000 cm-1 to 100 cm-1 and 4000 cm-1 to 400 cm-1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of TA in the ground state have been calculated by using density functional theory (DFT) B3LYP method with standard 6-31G(d,p) basis set. The scaled theoretical wavenumber showed very good agreement with the experimental values. The vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes. Stability of the molecule, arising from hyperconjugative interactions and charge delocalization, has been analyzed using Natural Bond Orbital (NBO) analysis. The results show that ED in the σ* and π* antibonding orbitals and second order delocalization energies E(2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The electrostatic potential mapped onto an isodensity surface has been obtained. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the title compound at different temperatures were calculated in gas phase.

A thermodynamic counterpart of the Axelrod model of social influence: The one-dimensional case

Science.gov (United States)

Gandica, Y.; Medina, E.; Bonalde, I.

2013-12-01

We propose a thermodynamic version of the Axelrod model of social influence. In one-dimensional (1D) lattices, the thermodynamic model becomes a coupled Potts model with a bonding interaction that increases with the site matching traits. We analytically calculate thermodynamic and critical properties for a 1D system and show that an order-disorder phase transition only occurs at T=0 independent of the number of cultural traits q and features F. The 1D thermodynamic Axelrod model belongs to the same universality class of the Ising and Potts models, notwithstanding the increase of the internal dimension of the local degree of freedom and the state-dependent bonding interaction. We suggest a unifying proposal to compare exponents across different discrete 1D models. The comparison with our Hamiltonian description reveals that in the thermodynamic limit the original out-of-equilibrium 1D Axelrod model with noise behaves like an ordinary thermodynamic 1D interacting particle system.

A new class of strongly coupled plasmas inspired by sonoluminescence

Science.gov (United States)

Bataller, Alexander; Plateau, Guillaume; Kappus, Brian; Putterman, Seth

2014-10-01

Sonoluminescence originates in a strongly coupled plasma with a near liquid density and a temperature of ~10,000 K. This plasma is in LTE and therefore, it should be a general thermodynamic state. To test the universality of sonoluminescence, similar plasma conditions were generated using femtosecond laser breakdown in high pressure gases. Calibrated streak spectroscopy reveals both transport and thermodynamic properties of a strongly coupled plasma. A blackbody spectrum, which persists long after the exciting laser has turned off, indicates the presence of a highly ionized LTE microplasma. In parallel with sonoluminescence, this thermodynamic state is achieved via a considerable reduction in the ionization potential. We gratefully acknowledge support from DARPA MTO for research on microplasmas. We thank Brian Naranjo, Keith Weninger, Carlos Camara, Gary Williams, and John Koulakis for valuable discussions.

Free vibration analysis of elastic structures submerged in an infinite or semi-infinite fluid domain by means of a coupled FE-BE solver

Science.gov (United States)

Zheng, Chang-Jun; Bi, Chuan-Xing; Zhang, Chuanzeng; Gao, Hai-Feng; Chen, Hai-Bo

2018-04-01

The vibration behavior of thin elastic structures can be noticeably influenced by the surrounding water, which represents a kind of heavy fluid. Since the feedback of the acoustic pressure onto the structure cannot be neglected in this case, a strong coupled scheme between the structural and fluid domains is usually required. In this work, a coupled finite element and boundary element (FE-BE) solver is developed for the free vibration analysis of structures submerged in an infinite fluid domain or a semi-infinite fluid domain with a free water surface. The structure is modeled by the finite element method (FEM). The compressibility of the fluid is taken into account, and hence the Helmholtz equation serves as the governing equation of the fluid domain. The boundary element method (BEM) is employed to model the fluid domain, and a boundary integral formulation with a half-space fundamental solution is used to satisfy the Dirichlet boundary condition on the free water surface exactly. The resulting nonlinear eigenvalue problem (NEVP) is converted into a small linear one by using a contour integral method. Adequate modifications are suggested to improve the efficiency of the contour integral method and avoid missing the eigenfrequencies of interest. The Burton-Miller method is used to filter out the fictitious eigenfrequencies of the boundary integral formulations. Numerical examples are given to demonstrate the accuracy and applicability of the developed eigensolver, and also show that the fluid-loading effect strongly depends on both the water depth and the mode shapes.

Nonequilibrium thermodynamics transport and rate processes in physical, chemical and biological systems

CERN Document Server

Demirel, Yasar

2014-01-01

Natural phenomena consist of simultaneously occurring transport processes and chemical reactions. These processes may interact with each other and may lead to self-organized structures, fluctuations, instabilities, and evolutionary systems. Nonequilibrium Thermodynamics, 3rd edition emphasizes the unifying role of thermodynamics in analyzing the natural phenomena. This third edition updates and expands on the first and second editions by focusing on the general balance equations for coupled processes of physical, chemical, and biological systems. The new edition contains a new chapte

First-principles study of the elastic and thermodynamic properties of thorium hydrides at high pressure

International Nuclear Information System (INIS)

Zhang Xiao-Lin; Wu Yuan-Yuan; Shao Xiao-Hong; Lu Yong; Zhang Ping

2016-01-01

The high pressure behaviors of Th 4 H 15 and ThH 2 are investigated by using the first-principles calculations based on the density functional theory (DFT). From the energy–volume relations, the bct phase of ThH 2 is more stable than the fcc phase at ambient conditions. At high pressure, the bct ThH 2 and bcc Th 4 H 15 phases are more brittle than they are at ambient pressure from the calculated elastic constants and the Poisson ratio. The thermodynamic stability of the bct phase ThH 2 is determined from the calculated phonon dispersion. In the pressure domain of interest, the phonon dispersions of bcc Th 4 H 15 and bct ThH 2 are positive, indicating the dynamical stability of these two phases, while the fcc ThH 2 is unstable. The thermodynamic properties including the lattice vibration energy, entropy, and specific heat are predicted for these stable phases. The vibrational free energy decreases with the increase of the temperature, and the entropy and the heat capacity are proportional to the temperature and inversely proportional to the pressure. As the pressure increases, the resistance to the external pressure is strengthened for Th 4 H 15 and ThH 2 . (paper)

Nozzle Flow with Vibrational Nonequilibrium. Ph.D. Thesis

Science.gov (United States)

Landry, John Gary

1995-01-01

Flow of nitrogen gas through a converging-diverging nozzle is simulated. The flow is modeled using the Navier-Stokes equations that have been modified for vibrational nonequilibrium. The energy equation is replaced by two equations. One equation accounts for energy effects due to the translational and rotational degrees of freedom, and the other accounts for the affects due to the vibrational degree of freedom. The energy equations are coupled by a relaxation time which measures the time required for the vibrational energy component to equilibrate with the translational and rotational energy components. An improved relaxation time is used in this thesis. The equations are solved numerically using the Steger-Warming flux vector splitting method and the Implicit MacCormack method. The results show that uniform flow is produced outside of the boundary layer. Nonequilibrium exists in both the converging and diverging nozzle sections. The boundary layer region is characterized by a marked increase in translational-rotational temperature. The vibrational temperature remains frozen downstream of the nozzle, except in the boundary layer.

Reviving Vibration Energy Harvesting and Self-Powered Sensing by a Triboelectric Nanogenerator

KAUST Repository

Chen, Jun

2017-10-10

Vibration energy harvesting and sensing is a traditional and growing research field in which various working mechanisms and designs have been developed for an improved performance. Relying on a coupling effect of contact electrification and electrostatic induction, in the past 5 years, triboelectric nanogenerator (TENG) has been applied as a fundamentally new technology to revive the field of vibration energy harvesting and self-powered sensing, especially for low-frequency vibrations such as human motion, automobile, machine, and bridge vibrations. The demonstrated instantaneous energy conversion efficiency of ∼70% and a total efficiency up to 85% distinguished TENG from traditional techniques. In this article, both TENG-enabled vibration energy harvesting and self-powered active sensing are comprehensively reviewed. Moving toward future development, problems pressing for solutions and onward research directions are also posed to deliver a coherent picture.

Quenching vibrations by collisions in cold traps: A quantum study for ...

Indian Academy of Sciences (India)

Scattering theory; ion-molecule collisions vibrational quenching. 1. ... Hence, considerable attention has now turned to .... computed spatial features of the interaction potential for .... radial integration of the coupled equation was extended.

Manipulation of molecular vibrational motions via pure rotational excitations

DEFF Research Database (Denmark)

Shu, Chuan-Cun; Henriksen, Niels Engholm

2015-01-01

The coupling between different molecular degrees of freedom plays a decisive role in many quantum phenomena, including electron transfer and energy redistribution. Here, we demonstrate a quantum-mechanical time-dependent simulation to explore how a vibrational motion in a molecule can be affected...

Isotopic effects in vibrational relaxation dynamics of H on a Si(100) surface

Science.gov (United States)

Bouakline, F.; Lorenz, U.; Melani, G.; Paramonov, G. K.; Saalfrank, P.

2017-10-01

In a recent paper [U. Lorenz and P. Saalfrank, Chem. Phys. 482, 69 (2017)], we proposed a robust scheme to set up a system-bath model Hamiltonian, describing the coupling of adsorbate vibrations (system) to surface phonons (bath), from first principles. The method is based on an embedded cluster approach, using orthogonal coordinates for system and bath modes, and an anharmonic phononic expansion of the system-bath interaction up to second order. In this contribution, we use this model Hamiltonian to calculate vibrational relaxation rates of H-Si and D-Si bending modes, coupled to a fully H(D)-covered Si(100)-( 2 × 1 ) surface, at zero temperature. The D-Si bending mode has an anharmonic frequency lying inside the bath frequency spectrum, whereas the H-Si bending mode frequency is outside the bath Debye band. Therefore, in the present calculations, we only take into account one-phonon system-bath couplings for the D-Si system and both one- and two-phonon interaction terms in the case of H-Si. The computation of vibrational lifetimes is performed with two different approaches, namely, Fermi's golden rule, and a generalized Bixon-Jortner model built in a restricted vibrational space of the adsorbate-surface zeroth-order Hamiltonian. For D-Si, the Bixon-Jortner Hamiltonian can be solved by exact diagonalization, serving as a benchmark, whereas for H-Si, an iterative scheme based on the recursive residue generation method is applied, with excellent convergence properties. We found that the lifetimes obtained with perturbation theory, albeit having almost the same order of magnitude—a few hundred fs for D-Si and a couple of ps for H-Si—, are strongly dependent on the discretized numerical representation of the bath spectral density. On the other hand, the Bixon-Jortner model is free of such numerical deficiencies, therefore providing better estimates of vibrational relaxation rates, at a very low computational cost. The results obtained with this model clearly show

Is thermodynamic irreversibility a consequence of the expansion of the Universe?

Science.gov (United States)

Osváth, Szabolcs

2018-02-01

This paper explains thermodynamic irreversibility by applying the expansion of the Universe to thermodynamic systems. The effect of metric expansion is immeasurably small on shorter scales than intergalactic distances. Multi-particle systems, however, are chaotic, and amplify any small disturbance exponentially. Metric expansion gives rise to time-asymmetric behaviour in thermodynamic systems in a short time (few nanoseconds in air, few ten picoseconds in water). In contrast to existing publications, this paper explains without any additional assumptions the rise of thermodynamic irreversibility from the underlying reversible mechanics of particles. Calculations for the special case which assumes FLRW metric, slow motions (v ≪ c) and approximates space locally by Euclidean space show that metric expansion causes entropy increase in isolated systems. The rise of time-asymmetry, however, is not affected by these assumptions. Any influence of the expansion of the Universe on the local metric causes a coupling between local mechanics and evolution of the Universe.

Quantum dynamics of a vibronically coupled linear chain using a surrogate Hamiltonian approach

Energy Technology Data Exchange (ETDEWEB)

Lee, Myeong H., E-mail: myeong.lee@warwick.ac.uk; Troisi, Alessandro [Department of Chemistry and Centre for Scientific Computing, University of Warwick, Coventry CV4 7AL (United Kingdom)

2016-06-07

Vibronic coupling between the electronic and vibrational degrees of freedom has been reported to play an important role in charge and exciton transport in organic photovoltaic materials, molecular aggregates, and light-harvesting complexes. Explicitly accounting for effective vibrational modes rather than treating them as a thermal environment has been shown to be crucial to describe the effect of vibronic coupling. We present a methodology to study dissipative quantum dynamics of vibronically coupled systems based on a surrogate Hamiltonian approach, which is in principle not limited by Markov approximation or weak system-bath interaction, using a vibronic basis. We apply vibronic surrogate Hamiltonian method to a linear chain system and discuss how different types of relaxation process, intramolecular vibrational relaxation and intermolecular vibronic relaxation, influence population dynamics of dissipative vibronic systems.

convergent methods for calculating thermodynamic Green functions

OpenAIRE

Bowen, S. P.; Williams, C. D.; Mancini, J. D.

1984-01-01

A convergent method of approximating thermodynamic Green functions is outlined briefly. The method constructs a sequence of approximants which converges independently of the strength of the Hamiltonian's coupling constants. Two new concepts associated with the approximants are introduced: the resolving power of the approximation, and conditional creation (annihilation) operators. These ideas are illustrated on an exactly soluble model and a numerical example. A convergent expression for the s...

Surface thermodynamics

International Nuclear Information System (INIS)

Garcia-Moliner, F.

1975-01-01

Basic thermodynamics of a system consisting of two bulk phases with an interface. Solid surfaces: general. Discussion of experimental data on surface tension and related concepts. Adsorption thermodynamics in the Gibbsian scheme. Adsorption on inert solid adsorbents. Systems with electrical charges: chemistry and thermodynamics of imperfect crystals. Thermodynamics of charged surfaces. Simple models of charge transfer chemisorption. Adsorption heat and related concepts. Surface phase transitions

Highly vibrationally excited O2 molecules in low-pressure inductively-coupled plasmas detected by high sensitivity ultra-broad-band optical absorption spectroscopy

Science.gov (United States)

Foucher, Mickaël; Marinov, Daniil; Carbone, Emile; Chabert, Pascal; Booth, Jean-Paul

2015-08-01

Inductively-coupled plasmas in pure O2 (at pressures of 5-80 mTorr and radiofrequency power up to 500 W) were studied by optical absorption spectroscopy over the spectral range 200-450 nm, showing the presence of highly vibrationally excited O2 molecules (up to vʺ = 18) by Schumann-Runge band absorption. Analysis of the relative band intensities indicates a vibrational temperature up to 10,000 K, but these hot molecules only represent a fraction of the total O2 density. By analysing the (11-0) band at higher spectral resolution the O2 rotational temperature was also determined, and was found to increase with both pressure and power, reaching 900 K at 80 mTorr 500 W. These measurements were achieved using a new high-sensitivity ultra-broad-band absorption spectroscopy setup, based on a laser-plasma light source, achromatic optics and an aberration-corrected spectrograph. This setup allows the measurement of weak broadband absorbances due to a baseline variability lower than 2   ×   10-5 across a spectral range of 250 nm.

Nonequilibrium thermodynamics of the Kovacs effect

Science.gov (United States)

Bouchbinder, Eran; Langer, J. S.

We present a thermodynamic theory of the Kovacs effect based on the idea that the configurational degrees of freedom of a glass-forming material are driven out of equilibrium with the heat bath by irreversible thermal contraction and expansion. We assume that the slowly varying configurational subsystem, i.e. the part of the system that is described by inherent structures, is characterized by an effective temperature, and contains a volume-related internal variable. We examine mechanisms by which irreversible dynamics of the fast, kinetic-vibrational degrees of freedom can cause the entropy and the effective temperature of the configurational subsystem to increase during sufficiently rapid changes in the bath temperature. We then use this theory to interpret the numerical simulations by Mossa and Sciortino (MS), who observe the Kovacs effect in more detail than is feasible in laboratory experiments. Our analysis highlights two mechanisms for the equilibration of internal variables. In one of these, an internal variable first relaxes toward a state of quasi-equilibrium determined by the effective temperature, and then approaches true thermodynamic equilibrium as the effective temperature slowly relaxes toward the bath temperature. In the other mechanism, an internal variable directly equilibrates with the bath temperature on intermediate timescales, without equilibrating with the effective temperature at any stage. Both mechanisms appear to be essential for understanding the MS results.

Modeling and Tuning for Vibration Energy Harvesting using a Piezoelectric Bimorph

Science.gov (United States)

Cao, Yongqing

With the development of wireless sensors and other devices, the need for continuous power supply with high reliability is growing ever more. The traditional battery power supply has the disadvantage of limited duration of continuous power supply capability so that replacement for new batteries has to be done regularly. This can be quite inconvenient and sometimes quite difficult especially when the sensors are located in places not easily accessible such as the inside of a machine or wild field. This situation stimulates the development of renewable power supply which can harvest energy from the environment. The use of piezoelectric materials to converting environment vibration to electrical energy is one of the alternatives of which a broad range of research has been done by many researchers, focusing on different issues. The improvement of efficiency is one of the most important issues in vibration based energy harvesting. For this purpose different methods are devised and more accurate modeling of coupled piezoelectric mechanical systems is investigated. In the current paper, the research is focused on improving voltage generation of a piezoelectric bimorph on a vibration beam, as well as the analytical modeling of the same system. Also an initial study is conducted on the characteristics of the vibration of Zinc oxide (ZnO) nanowire, which is a promising material for its coupled semiconducting and piezoelectric properties. The effect on the voltage generation by different placement of the piezoelectric bimorph on the vibrating beam is investigated. The relation between the voltage output and the curvature is derived which is used to explain the effect of placement on voltage generation. The effect of adding a lumped mass on the modal frequencies of the beam and on the curvature distribution is investigated. The increased voltage output from the piezoelectric bimorph by using appropriately selected mass is proved analytically and also verified by experiment. For

Black Hole Thermodynamics in an Undergraduate Thermodynamics Course.

Science.gov (United States)

Parker, Barry R.; McLeod, Robert J.

1980-01-01

An analogy, which has been drawn between black hole physics and thermodynamics, is mathematically broadened in this article. Equations similar to the standard partial differential relations of thermodynamics are found for black holes. The results can be used to supplement an undergraduate thermodynamics course. (Author/SK)

Thermodynamic tables to accompany Modern engineering thermodynamics

CERN Document Server

Balmer, Robert T

2011-01-01

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

Thermodynamic activity-based intrinsic enzyme kinetic sheds light on enzyme-solvent interactions.

Science.gov (United States)

Grosch, Jan-Hendrik; Wagner, David; Nistelkas, Vasilios; Spieß, Antje C

2017-01-01

The reaction medium has major impact on biocatalytic reaction systems and on their economic significance. To allow for tailored medium engineering, thermodynamic phenomena, intrinsic enzyme kinetics, and enzyme-solvent interactions have to be discriminated. To this end, enzyme reaction kinetic modeling was coupled with thermodynamic calculations based on investigations of the alcohol dehydrogenase from Lactobacillus brevis (LbADH) in monophasic water/methyl tert-butyl ether (MTBE) mixtures as a model solvent. Substrate concentrations and substrate thermodynamic activities were varied separately to identify the individual thermodynamic and kinetic effects on the enzyme activity. Microkinetic parameters based on concentration and thermodynamic activity were derived to successfully identify a positive effect of MTBE on the availability of the substrate to the enzyme, but a negative effect on the enzyme performance. In conclusion, thermodynamic activity-based kinetic modeling might be a suitable tool to initially curtail the type of enzyme-solvent interactions and thus, a powerful first step to potentially understand the phenomena that occur in nonconventional media in more detail. © 2016 American Institute of Chemical Engineers Biotechnol. Prog., 33:96-103, 2017. © 2016 American Institute of Chemical Engineers.

Thermodynamic modeling and kinetics simulation of precipitate phases in AISI 316 stainless steels

International Nuclear Information System (INIS)

Yang, Y.; Busby, J.T.

2014-01-01

This work aims at utilizing modern computational microstructural modeling tools to accelerate the understanding of phase stability in austenitic steels under extended thermal aging. Using the CALPHAD approach, a thermodynamic database OCTANT (ORNL Computational Thermodynamics for Applied Nuclear Technology), including elements of Fe, C, Cr, Ni, Mn, Mo, Si, and Ti, has been developed with a focus on reliable thermodynamic modeling of precipitate phases in AISI 316 austenitic stainless steels. The thermodynamic database was validated by comparing the calculated results with experimental data from commercial 316 austenitic steels. The developed computational thermodynamics was then coupled with precipitation kinetics simulation to understand the temporal evolution of precipitates in austenitic steels under long-term thermal aging (up to 600,000 h) at a temperature regime from 300 to 900 °C. This study discusses the effect of dislocation density and difusion coefficients on the precipitation kinetics at low temperatures, which shed a light on investigating the phase stability and transformation in austenitic steels used in light water reactors

Coupled quantum treatment of vibrationally inelastic and vibronic charge transfer in proton-O2 collisions

International Nuclear Information System (INIS)

Gianturco, F.A.; Palma, A.; Semprini, E.; Stefani, F.; Baer, M.

1990-01-01

A three-dimensional quantum-mechanical study of vibrational, state-resolved differential cross sections (DCS) for the direct inelastic and for the charge-transfer scattering channels has been carried out for the H + +O 2 system. The collision energy considered was E c.m. =23.0 eV, which is the same as that examined by Noll and Toennies in their experiments [J. Chem. Phys. 85, 3313 (1986)]. The scattering treatment employed was the charge-transfer infinite-order sudden approximation (CT IOSA) with the vibrational states correctly expanded over the relevant adiabatic basis for each of the two electronic channels. The state-to-state DCS are found to follow closely the behavior of the experimental quantities, both in the inelastic and the charge-transfer channels. Moreover, a careful comparison between the measured relative probabilities and computed values allows us to test in minute detail the efficiency of the scattering model and the reliability of the potential-energy surfaces employed. It is found that vibrational energy transfer is overestimated in the vibrational inelastic channels while in the charge-transfer inelastic channels the same energy transfer is slightly underestimated by the calculations. The total flux distribution, however, is found to be in very good accord with experiments. Angular distributions are also well reproduced both by the DCS and by the average energy-transfer values. The study of some of the CT IOSA quantities also allows us to establish clearly the importance of nonadiabatic transitions in enhancing vibrational inelasticity in the present system

How Far Does a Receptor Influence Vibrational Properties of an Odorant?

Science.gov (United States)

Reese, Anna; List, Nanna Holmgaard; Kongsted, Jacob; Solov'yov, Ilia A

2016-01-01

The biophysical mechanism of the sense of smell, or olfaction, is still highly debated. The mainstream explanation argues for a shape-based recognition of odorant molecules by olfactory receptors, while recent investigations suggest the primary olfactory event to be triggered by a vibrationally-assisted electron transfer reaction. We consider this controversy by studying the influence of a receptor on the vibrational properties of an odorant in atomistic details as the coupling between electronic degrees of freedom of the receptor and the vibrations of the odorant is the key parameter of the vibrationally-assisted electron transfer. Through molecular dynamics simulations we elucidate the binding specificity of a receptor towards acetophenone odorant. The vibrational properties of acetophenone inside the receptor are then studied by the polarizable embedding density functional theory approach, allowing to quantify protein-odorant interactions. Finally, we judge whether the effects of the protein provide any indications towards the existing theories of olfaction.

Accurate ab initio vibrational energies of methyl chloride

International Nuclear Information System (INIS)

Owens, Alec; Yurchenko, Sergei N.; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter

2015-01-01

Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level ab initio theory for the two main isotopologues of methyl chloride, CH 3 35 Cl and CH 3 37 Cl. The respective PESs, CBS-35  HL , and CBS-37  HL , are based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set (CBS) limit, and incorporate a range of higher-level (HL) additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, scalar relativistic effects, and diagonal Born-Oppenheimer corrections. Variational calculations of the vibrational energy levels were performed using the computer program TROVE, whose functionality has been extended to handle molecules of the form XY 3 Z. Fully converged energies were obtained by means of a complete vibrational basis set extrapolation. The CBS-35  HL and CBS-37  HL PESs reproduce the fundamental term values with root-mean-square errors of 0.75 and 1.00 cm −1 , respectively. An analysis of the combined effect of the HL corrections and CBS extrapolation on the vibrational wavenumbers indicates that both are needed to compute accurate theoretical results for methyl chloride. We believe that it would be extremely challenging to go beyond the accuracy currently achieved for CH 3 Cl without empirical refinement of the respective PESs

Improved actions for QCD thermodynamics on the lattice

CERN Document Server

Beinlich, B; Laermann, E

1996-01-01

Finite cut-off effects strongly influence the thermodynamics of lattice regularized QCD at high temperature in the standard Wilson formulation. We analyze the reduction of finite cut-off effects in formulations of the thermodynamics of SU(N) gauge theories with three different O(a^2) and O(a^4) improved actions. We calculate the energy density and pressure on finite lattices in leading order weak coupling perturbation theory (T\\rightarrow \\infty) and perform Monte Carlo simulations with improved SU(3) actions at non-zero g^2. Already on lattices with temporal extent N_\\tau=4 we find a strong reduction of finite cut-off effects in the high temperature limit, which persists also down to temperatures a few times the deconfinement transition temperature.

Thermodynamic analysis of regulation in metabolic networks using constraint-based modeling

Directory of Open Access Journals (Sweden)

Mahadevan Radhakrishnan

2010-05-01

Full Text Available Abstract Background Geobacter sulfurreducens is a member of the Geobacter species, which are capable of oxidation of organic waste coupled to the reduction of heavy metals and electrode with applications in bioremediation and bioenergy generation. While the metabolism of this organism has been studied through the development of a stoichiometry based genome-scale metabolic model, the associated regulatory network has not yet been well studied. In this manuscript, we report on the implementation of a thermodynamics based metabolic flux model for Geobacter sulfurreducens. We use this updated model to identify reactions that are subject to regulatory control in the metabolic network of G. sulfurreducens using thermodynamic variability analysis. Findings As a first step, we have validated the regulatory sites and bottleneck reactions predicted by the thermodynamic flux analysis in E. coli by evaluating the expression ranges of the corresponding genes. We then identified ten reactions in the metabolic network of G. sulfurreducens that are predicted to be candidates for regulation. We then compared the free energy ranges for these reactions with the corresponding gene expression fold changes under conditions of different environmental and genetic perturbations and show that the model predictions of regulation are consistent with data. In addition, we also identify reactions that operate close to equilibrium and show that the experimentally determined exchange coefficient (a measure of reversibility is significant for these reactions. Conclusions Application of the thermodynamic constraints resulted in identification of potential bottleneck reactions not only from the central metabolism but also from the nucleotide and amino acid subsystems, thereby showing the highly coupled nature of the thermodynamic constraints. In addition, thermodynamic variability analysis serves as a valuable tool in estimating the ranges of ΔrG' of every reaction in the model

Hard-Thermal-Loop QCD thermodynamics and quark number susceptibility

Directory of Open Access Journals (Sweden)

Mogliacci Sylvain

2014-04-01

Full Text Available The weak-coupling expansion of the QCD pressure is known up to the order g6 log g. However, at experimentally relevant temperatures, the corresponding series is poorly convergent. In this proceedings, we discuss at which extent the gauge-invariant resummation scheme, Hard-Thermal-Loop perturbation theory (HTLpt, improves the apparent convergence. We first present HTLpt results for QCD thermodynamic functions up to three-loop order at vanishing chemical potential. Then, we report a preliminary HTLpt result of one-loop quark number susceptibility, probing the finite density equation of state. Our results are consistent with lattice data down to 2 − 3Tc, reinforcing the weakly-coupled quasiparticle picture in the intermediate coupling regime.

Vibrational spectroscopic studies of Isoleucine by quantum chemical calculations.

Science.gov (United States)

Moorthi, P P; Gunasekaran, S; Ramkumaar, G R

2014-04-24

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of Isoleucine (2-Amino-3-methylpentanoic acid). The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments, thermodynamics properties, NBO analyses, NMR chemical shifts and ultraviolet-visible spectral interpretation of Isoleucine have been studied by performing MP2 and DFT/cc-pVDZ level of theory. The FTIR, FT-Raman spectra were recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The UV-visible absorption spectra of the compound were recorded in the range of 200-800 nm. Computational calculations at MP2 and B3LYP level with basis set of cc-pVDZ is employed in complete assignments of Isoleucine molecule on the basis of the potential energy distribution (PED) of the vibrational modes, calculated using VEDA-4 program. The calculated wavenumbers are compared with the experimental values. The difference between the observed and calculated wavenumber values of most of the fundamentals is very small. (13)C and (1)H nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method and compared with experimental results. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP) were investigated using theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

A Tractable Disequilbrium Framework for Integrating Computational Thermodynamics and Geodynamics

Science.gov (United States)

Spiegelman, M. W.; Tweed, L. E. L.; Evans, O.; Kelemen, P. B.; Wilson, C. R.

2017-12-01

The consistent integration of computational thermodynamics and geodynamics is essential for exploring and understanding a wide range of processes from high-PT magma dynamics in the convecting mantle to low-PT reactive alteration of the brittle crust. Nevertheless, considerable challenges remain for coupling thermodynamics and fluid-solid mechanics within computationally tractable and insightful models. Here we report on a new effort, part of the ENKI project, that provides a roadmap for developing flexible geodynamic models of varying complexity that are thermodynamically consistent with established thermodynamic models. The basic theory is derived from the disequilibrium thermodynamics of De Groot and Mazur (1984), similar to Rudge et. al (2011, GJI), but extends that theory to include more general rheologies, multiple solid (and liquid) phases and explicit chemical reactions to describe interphase exchange. Specifying stoichiometric reactions clearly defines the compositions of reactants and products and allows the affinity of each reaction (A = -Δ/Gr) to be used as a scalar measure of disequilibrium. This approach only requires thermodynamic models to return chemical potentials of all components and phases (as well as thermodynamic quantities for each phase e.g. densities, heat capacity, entropies), but is not constrained to be in thermodynamic equilibrium. Allowing meta-stable phases mitigates some of the computational issues involved with the introduction and exhaustion of phases. Nevertheless, for closed systems, these problems are guaranteed to evolve to the same equilibria predicted by equilibrium thermodynamics. Here we illustrate the behavior of this theory for a range of simple problems (constructed with our open-source model builder TerraFERMA) that model poro-viscous behavior in the well understood Fo-Fa binary phase loop. Other contributions in this session will explore a range of models with more petrologically interesting phase diagrams as well as