Finite-temperature dynamic structure factor of the spin-1 XXZ chain with single-ion anisotropy

NASA Astrophysics Data System (ADS)

Lange, Florian; Ejima, Satoshi; Fehske, Holger

2018-02-01

Improving matrix-product state techniques based on the purification of the density matrix, we are able to accurately calculate the finite-temperature dynamic response of the infinite spin-1 XXZ chain with single-ion anisotropy in the Haldane, large-D , and antiferromagnetic phases. Distinct thermally activated scattering processes make a significant contribution to the spectral weight in all cases. In the Haldane phase, intraband magnon scattering is prominent, and the on-site anisotropy causes the magnon to split into singlet and doublet branches. In the large-D phase response, the intraband signal is separated from an exciton-antiexciton continuum. In the antiferromagnetic phase, holons are the lowest-lying excitations, with a gap that closes at the transition to the Haldane state. At finite temperatures, scattering between domain-wall excitations becomes especially important and strongly enhances the spectral weight for momentum transfer π .

Emergent Electronic and Dielectric Properties of Interacting Nanoparticles at Finite Temperature

DOE Office of Scientific and Technical Information (OSTI.GOV)

Greenwood, Arin R.; Voros, Marton; Giberti, Federico

Lead chalcogenide nanoparticle solids have been successfully integrated into certified solar cells and represent promising platforms for the design of novel photoabsorbers for photoelectrochemical cells. While much attention has been drawn to improving efficiency and device performance through altering the character of the individual nanoparticles, the role of interactions between nanoparticles is not yet well-understood. Using first-principles molecular dynamics and electronic structure calculations, we investigated the combined effect of temperature and interaction on functionalized lead chalcogenide nanoparticles (NPs). Here, we show that at finite temperature, interacting NPs are dynamical dipolar systems, with the average values of dipole moments and polarizabilitiesmore » substantially increased with respect to those of the isolated building blocks. In addition, we show that the interacting NPs exhibit slightly smaller fundamental gaps that decrease as a function of temperature and that the radiative lifetimes of both the isolated NPs and the solids are greatly reduced at finite temperature compared to T = 0. Lastly, we present a critical discussion of various results reported in the literature for the values of dipole moments of nanoparticles.« less

Emergent Electronic and Dielectric Properties of Interacting Nanoparticles at Finite Temperature

DOE PAGES

Greenwood, Arin R.; Voros, Marton; Giberti, Federico; ...

2017-12-11

Lead chalcogenide nanoparticle solids have been successfully integrated into certified solar cells and represent promising platforms for the design of novel photoabsorbers for photoelectrochemical cells. While much attention has been drawn to improving efficiency and device performance through altering the character of the individual nanoparticles, the role of interactions between nanoparticles is not yet well-understood. Using first-principles molecular dynamics and electronic structure calculations, we investigated the combined effect of temperature and interaction on functionalized lead chalcogenide nanoparticles (NPs). Here, we show that at finite temperature, interacting NPs are dynamical dipolar systems, with the average values of dipole moments and polarizabilitiesmore » substantially increased with respect to those of the isolated building blocks. In addition, we show that the interacting NPs exhibit slightly smaller fundamental gaps that decrease as a function of temperature and that the radiative lifetimes of both the isolated NPs and the solids are greatly reduced at finite temperature compared to T = 0. Lastly, we present a critical discussion of various results reported in the literature for the values of dipole moments of nanoparticles.« less

Improving the efficiency of the Finite Temperature Density Matrix Renormalization Group method

NASA Astrophysics Data System (ADS)

Nocera, Alberto; Alvarez, Gonzalo

I review the basics of the finite temperature DMRG method, and then show how its efficiency can be improved by working on reduced Hilbert spaces and by using canonical approaches. My talk explains the applicability of the ancilla DMRG method beyond spins systems to t-J and Hubbard models, and addresses the computation of static and dynamical observables at finite temperature. Finally, I discuss the features of and roadmap for our DMRG + + codebase. Work done at CNMS, sponsored by the SUF Division, BES, U.S. DOE under contract with UT-Battelle. Support by the early career research program, DSUF, BES, DOE.

Direct evaluation of boson dynamics via finite-temperature time-dependent variation with multiple Davydov states.

PubMed

Fujihashi, Yuta; Wang, Lu; Zhao, Yang

2017-12-21

Recent advances in quantum optics allow for exploration of boson dynamics in dissipative many-body systems. However, the traditional descriptions of quantum dissipation using reduced density matrices are unable to capture explicit information of bath dynamics. In this work, efficient evaluation of boson dynamics is demonstrated by combining the multiple Davydov Ansatz with finite-temperature time-dependent variation, going beyond what state-of-the-art density matrix approaches are capable to offer for coupled electron-boson systems. To this end, applications are made to excitation energy transfer in photosynthetic systems, singlet fission in organic thin films, and circuit quantum electrodynamics in superconducting devices. Thanks to the multiple Davydov Ansatz, our analysis of boson dynamics leads to clear revelation of boson modes strongly coupled to electronic states, as well as in-depth description of polaron creation and destruction in the presence of thermal fluctuations.

Ground State and Finite Temperature Lanczos Methods

NASA Astrophysics Data System (ADS)

Prelovšek, P.; Bonča, J.

The present review will focus on recent development of exact- diagonalization (ED) methods that use Lanczos algorithm to transform large sparse matrices onto the tridiagonal form. We begin with a review of basic principles of the Lanczos method for computing ground-state static as well as dynamical properties. Next, generalization to finite-temperatures in the form of well established finite-temperature Lanczos method is described. The latter allows for the evaluation of temperatures T>0 static and dynamic quantities within various correlated models. Several extensions and modification of the latter method introduced more recently are analysed. In particular, the low-temperature Lanczos method and the microcanonical Lanczos method, especially applicable within the high-T regime. In order to overcome the problems of exponentially growing Hilbert spaces that prevent ED calculations on larger lattices, different approaches based on Lanczos diagonalization within the reduced basis have been developed. In this context, recently developed method based on ED within a limited functional space is reviewed. Finally, we briefly discuss the real-time evolution of correlated systems far from equilibrium, which can be simulated using the ED and Lanczos-based methods, as well as approaches based on the diagonalization in a reduced basis.

Realistic finite temperature simulations of magnetic systems using quantum statistics

NASA Astrophysics Data System (ADS)

Bergqvist, Lars; Bergman, Anders

2018-01-01

We have performed realistic atomistic simulations at finite temperatures using Monte Carlo and atomistic spin dynamics simulations incorporating quantum (Bose-Einstein) statistics. The description is much improved at low temperatures compared to classical (Boltzmann) statistics normally used in these kind of simulations, while at higher temperatures the classical statistics are recovered. This corrected low-temperature description is reflected in both magnetization and the magnetic specific heat, the latter allowing for improved modeling of the magnetic contribution to free energies. A central property in the method is the magnon density of states at finite temperatures, and we have compared several different implementations for obtaining it. The method has no restrictions regarding chemical and magnetic order of the considered materials. This is demonstrated by applying the method to elemental ferromagnetic systems, including Fe and Ni, as well as Fe-Co random alloys and the ferrimagnetic system GdFe3.

Recasting a model atomistic glassformer as a system of icosahedra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pinney, Rhiannon; Bristol Centre for Complexity Science, University of Bristol, Bristol BS8 1TS; Liverpool, Tanniemola B.

2015-12-28

We consider a binary Lennard-Jones glassformer whose super-Arrhenius dynamics are correlated with the formation of icosahedral structures. Upon cooling, these icosahedra organize into mesoclusters. We recast this glassformer as an effective system of icosahedra which we describe with a population dynamics model. This model we parameterize with data from the temperature regime accessible to molecular dynamics simulations. We then use the model to determine the population of icosahedra in mesoclusters at arbitrary temperature. Using simulation data to incorporate dynamics into the model, we predict relaxation behavior at temperatures inaccessible to conventional approaches. Our model predicts super-Arrhenius dynamics whose relaxation timemore » remains finite for non-zero temperature.« less

Superhigh moduli and tension-induced phase transition of monolayer gamma-boron at finite temperatures.

PubMed

Zhao, Junhua; Yang, Zhaoyao; Wei, Ning; Kou, Liangzhi

2016-03-16

Two dimensional (2D) gamma-boron (γ-B28) thin films have been firstly reported by the experiments of the chemical vapor deposition in the latest study. However, their mechanical properties are still not clear. Here we predict the superhigh moduli (785 ± 42 GPa at 300 K) and the tension-induced phase transition of monolayer γ-B28 along a zigzag direction for large deformations at finite temperatures using molecular dynamics (MD) simulations. The new phase can be kept stable after unloading process at these temperatures. The predicted mechanical properties are reasonable when compared with our results from density functional theory. This study provides physical insights into the origins of the new phase transition of monolayer γ-B28 at finite temperatures.

Solution of the neutronics code dynamic benchmark by finite element method

NASA Astrophysics Data System (ADS)

Avvakumov, A. V.; Vabishchevich, P. N.; Vasilev, A. O.; Strizhov, V. F.

2016-10-01

The objective is to analyze the dynamic benchmark developed by Atomic Energy Research for the verification of best-estimate neutronics codes. The benchmark scenario includes asymmetrical ejection of a control rod in a water-type hexagonal reactor at hot zero power. A simple Doppler feedback mechanism assuming adiabatic fuel temperature heating is proposed. The finite element method on triangular calculation grids is used to solve the three-dimensional neutron kinetics problem. The software has been developed using the engineering and scientific calculation library FEniCS. The matrix spectral problem is solved using the scalable and flexible toolkit SLEPc. The solution accuracy of the dynamic benchmark is analyzed by condensing calculation grid and varying degree of finite elements.

Mesoscale Thermodynamic Analysis of Atomic-Scale Dislocation-Obstacle Interactions Simulated by Molecular Dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Monet, Giath; Bacon, David J; Osetskiy, Yury N

2010-01-01

Given the time and length scales in molecular dynamics (MD) simulations of dislocation-defect interactions, quantitative MD results cannot be used directly in larger scale simulations or compared directly with experiment. A method to extract fundamental quantities from MD simulations is proposed here. The first quantity is a critical stress defined to characterise the obstacle resistance. This mesoscopic parameter, rather than the obstacle 'strength' designed for a point obstacle, is to be used for an obstacle of finite size. At finite temperature, our analyses of MD simulations allow the activation energy to be determined as a function of temperature. The resultsmore » confirm the proportionality between activation energy and temperature that is frequently observed by experiment. By coupling the data for the activation energy and the critical stress as functions of temperature, we show how the activation energy can be deduced at a given value of the critical stress.« less

Chiral crossover transition in a finite volume

NASA Astrophysics Data System (ADS)

Shi, Chao; Jia, Wenbao; Sun, An; Zhang, Liping; Zong, Hongshi

2018-02-01

Finite volume effects on the chiral crossover transition of strong interactions at finite temperature are studied by solving the quark gap equation within a cubic volume of finite size L. With the anti-periodic boundary condition, our calculation shows the chiral quark condensate, which characterizes the strength of dynamical chiral symmetry breaking, decreases as L decreases below 2.5 fm. We further study the finite volume effects on the pseudo-transition temperature {T}{{c}} of the crossover, showing a significant decrease in {T}{{c}} as L decreases below 3 fm. Supported by National Natural Science Foundation of China (11475085, 11535005, 11690030, 51405027), the Fundamental Research Funds for the Central Universities (020414380074), China Postdoctoral Science Foundation (2016M591808) and Open Research Foundation of State Key Lab. of Digital Manufacturing Equipment & Technology in Huazhong University of Science & Technology (DMETKF2015015)

Novel Infrared Dynamics of Cold Atoms on Hot Graphene

NASA Astrophysics Data System (ADS)

Sengupta, Sanghita; Kotov, Valeri; Clougherty, Dennis

The low-energy dynamics of cold atoms interacting with macroscopic graphene membranes exhibits severe infrared divergences when treated perturbatively. These infrared problems are even more pronounced at finite temperature due to the (infinitely) many flexural phonons excited in graphene. We have devised a technique to take account (resummation) of such processes in the spirit of the well-known exact solution of the independent boson model. Remarkably, there is also similarity to the infrared problems and their treatment (via the Bloch-Nordsieck scheme) in finite temperature ``hot'' quantum electrodynamics and chromodynamics due to the long-range, unscreened nature of gauge interactions. The method takes into account correctly the strong damping provided by the many emitted phonons at finite temperature. In our case, the inverse membrane size plays the role of an effective low-energy scale, and, unlike the above mentioned field theories, there remains an unusual, highly nontrivial dependence on that scale due to the 2D nature of the problem. We present detailed results for the sticking (atomic damping rate) rate of cold atomic hydrogen as a function of the membrane temperature and size. We find that the rate is very strongly dependent on both quantities.

Moduli thermalization and finite temperature effects in "big" divisor large volume D3/ D7 Swiss-cheese compactification

NASA Astrophysics Data System (ADS)

Shukla, Pramod

2011-01-01

In the context of Type IIB compactified on a large volume Swiss-Cheese orientifold in the presence of a mobile space-time filling D3-brane and stacks of fluxed D7-branes wrapping the "big" divisor Σ B of a Swiss-Cheese Calabi Yau in WCP 4[1, 1, 1, 6, 9], we explore various implications of moduli dynamics and discuss their couplings and decay into MSSM (-like) matter fields early in the history of universe to reach thermal equilibrium. Like finite temperature effects in O'KKLT, we observe that the local minimum of zero-temperature effective scalar potential is stable against any finite temperature corrections (up to two-loops) in large volume scenarios as well. Also we find that moduli are heavy enough to avoid any cosmological moduli problem.

Anomalous glassy dynamics in simple models of dense biological tissue

NASA Astrophysics Data System (ADS)

Sussman, Daniel M.; Paoluzzi, M.; Marchetti, M. Cristina; Manning, M. Lisa

2018-02-01

In order to understand the mechanisms for glassy dynamics in biological tissues and shed light on those in non-biological materials, we study the low-temperature disordered phase of 2D vertex-like models. Recently it has been noted that vertex models have quite unusual behavior in the zero-temperature limit, with rigidity transitions that are controlled by residual stresses and therefore exhibit very different scaling and phenomenology compared to particulate systems. Here we investigate the finite-temperature phase of two-dimensional Voronoi and Vertex models, and show that they have highly unusual, sub-Arrhenius scaling of dynamics with temperature. We connect the anomalous glassy dynamics to features of the potential energy landscape associated with zero-temperature inherent states.

Accuracy of the microcanonical Lanczos method to compute real-frequency dynamical spectral functions of quantum models at finite temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Okamoto, Satoshi; Alvarez, Gonzalo; Dagotto, Elbio

We examine the accuracy of the microcanonical Lanczos method (MCLM) developed by Long et al. [Phys. Rev. B 68, 235106 (2003)] to compute dynamical spectral functions of interacting quantum models at finite temperatures. The MCLM is based on the microcanonical ensemble, which becomes exact in the thermodynamic limit. To apply the microcanonical ensemble at a fixed temperature, one has to find energy eigenstates with the energy eigenvalue corresponding to the internal energy in the canonical ensemble. Here in this paper, we propose to use thermal pure quantum state methods by Sugiura and Shimizu [Phys. Rev. Lett. 111, 010401 (2013)] tomore » obtain the internal energy. After obtaining the energy eigenstates using the Lanczos diagonalization method, dynamical quantities are computed via a continued fraction expansion, a standard procedure for Lanczos-based numerical methods. Using one-dimensional antiferromagnetic Heisenberg chains with S = 1/2, we demonstrate that the proposed procedure is reasonably accurate, even for relatively small systems.« less

Accuracy of the microcanonical Lanczos method to compute real-frequency dynamical spectral functions of quantum models at finite temperatures

DOE PAGES

Okamoto, Satoshi; Alvarez, Gonzalo; Dagotto, Elbio; ...

2018-04-20

We examine the accuracy of the microcanonical Lanczos method (MCLM) developed by Long et al. [Phys. Rev. B 68, 235106 (2003)] to compute dynamical spectral functions of interacting quantum models at finite temperatures. The MCLM is based on the microcanonical ensemble, which becomes exact in the thermodynamic limit. To apply the microcanonical ensemble at a fixed temperature, one has to find energy eigenstates with the energy eigenvalue corresponding to the internal energy in the canonical ensemble. Here in this paper, we propose to use thermal pure quantum state methods by Sugiura and Shimizu [Phys. Rev. Lett. 111, 010401 (2013)] tomore » obtain the internal energy. After obtaining the energy eigenstates using the Lanczos diagonalization method, dynamical quantities are computed via a continued fraction expansion, a standard procedure for Lanczos-based numerical methods. Using one-dimensional antiferromagnetic Heisenberg chains with S = 1/2, we demonstrate that the proposed procedure is reasonably accurate, even for relatively small systems.« less

Effect of pairwise additivity on finite-temperature behavior of classical ideal gas

NASA Astrophysics Data System (ADS)

Shekaari, Ashkan; Jafari, Mahmoud

2018-05-01

Finite-temperature molecular dynamics simulations have been applied to inquire into the effect of pairwise additivity on the behavior of classical ideal gas within the temperature range of T = 250-4000 K via applying a variety of pair potentials and then examining the temperature dependence of a number of thermodynamical properties. Examining the compressibility factor reveals the most deviation from ideal-gas behavior for the Lennard-Jones system mainly due to the presence of both the attractive and repulsive terms. The systems with either attractive or repulsive intermolecular potentials are found to present no resemblance to real gases, but the most similarity to the ideal one as temperature rises.

Finite-temperature Gutzwiller approximation from the time-dependent variational principle

NASA Astrophysics Data System (ADS)

Lanatà, Nicola; Deng, Xiaoyu; Kotliar, Gabriel

2015-08-01

We develop an extension of the Gutzwiller approximation to finite temperatures based on the Dirac-Frenkel variational principle. Our method does not rely on any entropy inequality, and is substantially more accurate than the approaches proposed in previous works. We apply our theory to the single-band Hubbard model at different fillings, and show that our results compare quantitatively well with dynamical mean field theory in the metallic phase. We discuss potential applications of our technique within the framework of first-principle calculations.

Ground state degeneracy, energy barriers, and molecular dynamics evidence for two-dimensional disorder in black phosphorus and monochalcogenide monolayers at finite temperature

NASA Astrophysics Data System (ADS)

Mehboudi, Mehrshad; Barraza-Lopez, Salvador; Dorio, Alex M.; Zhu, Wenjuan; van der Zande, Arend; Churchill, Hugh O. H.; Pacheco-Sanjuan, Alejandro A.; Harriss, Edmund O.; Kumar, Pradeep

Mono-layers of black phosphorus and other two dimensional materials such as mono-layers of SiSe, GeS, GeSe, GeTe, Sns, SnSe, and SnTe with a similar crystalline structure have a four-fold degenerate ground state that leads to two-dimensional disorder at finite temperature. Disorder happens when neighboring atoms gently re-accommodate bonds beyond a critical temperature. In this talk, the effect of atomic numbers on the transition temperature will be discussed. In addition Car-Parinello molecular dynamics calculations at temperatures 30, 300 and 1000 K were performed on supercells containing more than five hundred atoms and the results from these calculations confirm the transition onto a two-dimensional disordered structure past the critical temperature, which is close to room temperature for many of these compounds. References: M. Mehboudi, A.M. Dorio, W. Zhu, A. van der Zande, H.O.H. Churchill, A.A. Pacheco Sanjuan, E.O.H. Harris, P. Kumar, and S. Barraza-Lopez. arXiv:1510.09153.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Delpassand, M.S.

The power section of a mud driven progressing cavity drill motors consists of a steel rotor shaped with an external helix rotating within a stationary tube with a molded helical elastomeric lining (stator). Operating temperature of the elastomer lining is an important parameter that affects the stator life. Motor operating conditions such as down hole temperature, torque, differential pressure, and speed determine the elastomer temperature. This paper presents an analysis technique to predict stator elastomer temperature as a function of the motor`s operating parameters. A non-linear finite element analysis technique is used to predict the stator temperature. Physical and mechanicalmore » properties of the elastomer are measured, using laboratory equipment such as Monsanto`s RPA2000 dynamic analyzer and BFGoodrich model (II) flexometer. Boundary conditions of the finite element model are defined based on the down hole temperature, differential pressure, and the motor`s speed. Results of the finite element analysis are compared with laboratory test data to verify the accuracy of the analysis.« less

Revisiting Kawasaki dynamics in one dimension

NASA Astrophysics Data System (ADS)

Grynberg, M. D.

2010-11-01

Critical exponents of the Kawasaki dynamics in the Ising chain are re-examined numerically through the spectrum gap of evolution operators constructed both in spin and domain-wall representations. At low-temperature regimes the latter provides a rapid finite-size convergence to these exponents, which tend to z≃3.11 for instant quenches under ferromagnetic couplings, while approaching to z≃2 in the antiferro case. The spin representation complements the evaluation of dynamic exponents at higher temperature scales, where the kinetics still remains slow.

Rotational Diffusion Depends on Box Size in Molecular Dynamics Simulations.

PubMed

Linke, Max; Köfinger, Jürgen; Hummer, Gerhard

2018-06-07

We show that the rotational dynamics of proteins and nucleic acids determined from molecular dynamics simulations under periodic boundary conditions suffer from significant finite-size effects. We remove the box-size dependence of the rotational diffusion coefficients by adding a hydrodynamic correction k B T/6 ηV with k B Boltzmann's constant, T the absolute temperature, η the solvent shear viscosity, and V the box volume. We show that this correction accounts for the finite-size dependence of the rotational diffusion coefficients of horse-heart myoglobin and a B-DNA dodecamer in aqueous solution. The resulting hydrodynamic radii are in excellent agreement with experiment.

Finite-Temperature Behavior of PdH x Elastic Constants Computed by Direct Molecular Dynamics

DOE PAGES

Zhou, X. W.; Heo, T. W.; Wood, B. C.; ...

2017-05-30

In this paper, robust time-averaged molecular dynamics has been developed to calculate finite-temperature elastic constants of a single crystal. We find that when the averaging time exceeds a certain threshold, the statistical errors in the calculated elastic constants become very small. We applied this method to compare the elastic constants of Pd and PdH 0.6 at representative low (10 K) and high (500 K) temperatures. The values predicted for Pd match reasonably well with ultrasonic experimental data at both temperatures. In contrast, the predicted elastic constants for PdH 0.6 only match well with ultrasonic data at 10 K; whereas, atmore » 500 K, the predicted values are significantly lower. We hypothesize that at 500 K, the facile hydrogen diffusion in PdH 0.6 alters the speed of sound, resulting in significantly reduced values of predicted elastic constants as compared to the ultrasonic experimental data. Finally, literature mechanical testing experiments seem to support this hypothesis.« less

Polaronic effects at finite temperatures in the B850 ring of the LH2 complex.

PubMed

Chorošajev, Vladimir; Rancova, Olga; Abramavicius, Darius

2016-03-21

Energy transfer and relaxation dynamics in the B850 ring of LH2 molecular aggregates are described, taking into account the polaronic effects, by a stochastic time-dependent variational approach. We explicitly include the finite temperature effects in the model by sampling the initial conditions of the vibrational states randomly. This is in contrast to previous applications of the variational approach, which consider only the zero-temperature case. The method allows us to obtain both the microscopic dynamics at the single-wavefunction level and the thermally averaged picture of excitation relaxation over a wide range of temperatures. Spectroscopic observables such as temperature dependent absorption and time-resolved fluorescence spectra are calculated. Microscopic wavefunction evolution is quantified by introducing the exciton participation (localization) length and the exciton coherence length. Their asymptotic temperature dependence demonstrates that the environmental polaronic effects range from exciton self-trapping and excitonic polaron formation at low temperatures to thermally induced state delocalization and decoherence at high temperatures. While the transition towards the polaronic state can be observed on the wavefunction level, it does not produce a discernible effect on the calculated spectroscopic observables.

Ab initio calculation of finite-temperature charmonium potentials

NASA Astrophysics Data System (ADS)

Evans, P. W. M.; Allton, C. R.; Skullerud, J.-I.

2014-04-01

The interquark potential in charmonium states is calculated in both the zero and nonzero temperature phases from a first-principles lattice QCD calculation. Simulations with two dynamical quark flavors are used with temperatures T in the range 0.4Tc≲T≲1.7Tc, where Tc is the deconfining temperature. The correlators of point-split operators are analyzed to gain spatial information about the charmonium states. A method introduced by the HAL QCD Collaboration and based on the Schrödinger equation is applied to obtain the interquark potential. We find a clear temperature dependence with the central potential agreeing with the Cornell potential in the confined phase and becoming flatter (more screened) as the temperature increases past the deconfining temperature. This is the first time the interquark potential has been calculated for realistic quarks at finite temperature.

Lorentz violation, gravitoelectromagnetism and Bhabha scattering at finite temperature

NASA Astrophysics Data System (ADS)

Santos, A. F.; Khanna, Faqir C.

2018-04-01

Gravitoelectromagnetism (GEM) is an approach for the gravitation field that is described using the formulation and terminology similar to that of electromagnetism. The Lorentz violation is considered in the formulation of GEM that is covariant in its form. In practice, such a small violation of the Lorentz symmetry may be expected in a unified theory at very high energy. In this paper, a non-minimal coupling term, which exhibits Lorentz violation, is added as a new term in the covariant form. The differential cross-section for Bhabha scattering in the GEM framework at finite temperature is calculated that includes Lorentz violation. The Thermo Field Dynamics (TFD) formalism is used to calculate the total differential cross-section at finite temperature. The contribution due to Lorentz violation is isolated from the total cross-section. It is found to be small in magnitude.

Finite-density transition line for QCD with 695 MeV dynamical fermions

NASA Astrophysics Data System (ADS)

Greensite, Jeff; Höllwieser, Roman

2018-06-01

We apply the relative weights method to SU(3) gauge theory with staggered fermions of mass 695 MeV at a set of temperatures in the range 151 ≤T ≤267 MeV , to obtain an effective Polyakov line action at each temperature. We then apply a mean field method to search for phase transitions in the effective theory at finite densities. The result is a transition line in the plane of temperature and chemical potential, with an end point at high temperature, as expected, but also a second end point at a lower temperature. We cannot rule out the possibilities that a transition line reappears at temperatures lower than the range investigated, or that the second end point is absent for light quarks.

Emergent phases and critical behavior in a non-Markovian open quantum system

NASA Astrophysics Data System (ADS)

Cheung, H. F. H.; Patil, Y. S.; Vengalattore, M.

2018-05-01

Open quantum systems exhibit a range of novel out-of-equilibrium behavior due to the interplay between coherent quantum dynamics and dissipation. Of particular interest in these systems are driven, dissipative transitions, the emergence of dynamical phases with novel broken symmetries, and critical behavior that lies beyond the conventional paradigm of Landau-Ginzburg phenomenology. Here, we consider a parametrically driven two-mode system in the presence of non-Markovian system-reservoir interactions. We show that the non-Markovian dynamics modifies the phase diagram of this system, resulting in the emergence of a broken symmetry phase in a universality class that has no counterpart in the corresponding Markovian system. This emergent phase is accompanied by enhanced two-mode entanglement that remains robust at finite temperatures. Such reservoir-engineered dynamical phases can potentially shed light on universal aspects of dynamical phase transitions in a wide range of nonequilibrium systems, and aid in the development of techniques for the robust generation of entanglement and quantum correlations at finite temperatures with potential applications to quantum control, state preparation, and metrology.

Accuracy of the microcanonical Lanczos method to compute real-frequency dynamical spectral functions of quantum models at finite temperatures.

PubMed

Okamoto, Satoshi; Alvarez, Gonzalo; Dagotto, Elbio; Tohyama, Takami

2018-04-01

We examine the accuracy of the microcanonical Lanczos method (MCLM) developed by Long et al. [Phys. Rev. B 68, 235106 (2003)PRBMDO0163-182910.1103/PhysRevB.68.235106] to compute dynamical spectral functions of interacting quantum models at finite temperatures. The MCLM is based on the microcanonical ensemble, which becomes exact in the thermodynamic limit. To apply the microcanonical ensemble at a fixed temperature, one has to find energy eigenstates with the energy eigenvalue corresponding to the internal energy in the canonical ensemble. Here, we propose to use thermal pure quantum state methods by Sugiura and Shimizu [Phys. Rev. Lett. 111, 010401 (2013)PRLTAO0031-900710.1103/PhysRevLett.111.010401] to obtain the internal energy. After obtaining the energy eigenstates using the Lanczos diagonalization method, dynamical quantities are computed via a continued fraction expansion, a standard procedure for Lanczos-based numerical methods. Using one-dimensional antiferromagnetic Heisenberg chains with S=1/2, we demonstrate that the proposed procedure is reasonably accurate, even for relatively small systems.

Accuracy of the microcanonical Lanczos method to compute real-frequency dynamical spectral functions of quantum models at finite temperatures

NASA Astrophysics Data System (ADS)

Okamoto, Satoshi; Alvarez, Gonzalo; Dagotto, Elbio; Tohyama, Takami

2018-04-01

We examine the accuracy of the microcanonical Lanczos method (MCLM) developed by Long et al. [Phys. Rev. B 68, 235106 (2003), 10.1103/PhysRevB.68.235106] to compute dynamical spectral functions of interacting quantum models at finite temperatures. The MCLM is based on the microcanonical ensemble, which becomes exact in the thermodynamic limit. To apply the microcanonical ensemble at a fixed temperature, one has to find energy eigenstates with the energy eigenvalue corresponding to the internal energy in the canonical ensemble. Here, we propose to use thermal pure quantum state methods by Sugiura and Shimizu [Phys. Rev. Lett. 111, 010401 (2013), 10.1103/PhysRevLett.111.010401] to obtain the internal energy. After obtaining the energy eigenstates using the Lanczos diagonalization method, dynamical quantities are computed via a continued fraction expansion, a standard procedure for Lanczos-based numerical methods. Using one-dimensional antiferromagnetic Heisenberg chains with S =1 /2 , we demonstrate that the proposed procedure is reasonably accurate, even for relatively small systems.

Length and temperature dependence of the mechanical properties of finite-size carbyne

NASA Astrophysics Data System (ADS)

Yang, Xueming; Huang, Yanhui; Cao, Bingyang; To, Albert C.

2017-09-01

Carbyne is an ideal one-dimensional conductor and the thinnest interconnection in an ultimate nano-device and it requires an understanding of the mechanical properties that affect device performance and reliability. Here, we report the mechanical properties of finite-size carbyne, obtained by a molecular dynamics simulation study based on the adaptive intermolecular reactive empirical bond order potential. To avoid confusion in assigning the effective cross-sectional area of carbyne, the value of the effective cross-sectional area of carbyne (4.148 Å2) was deduced via experiment and adopted in our study. Ends-constraints effects on the ultimate stress (maximum force) of the carbyne chains are investigated, revealing that the molecular dynamics simulation results agree very well with the experimental results. The ultimate strength, Young's Modulus and maximum strain of carbyne are rather sensitive to the temperature and all decrease with the temperature. Opposite tendencies of the length dependence of the overall ultimate strength and maximum strain of carbyne at room temperature and very low temperature have been found, and analyses show that this originates in the ends effect of carbyne.

Nanoscale dynamics of Joule heating and bubble nucleation in a solid-state nanopore.

PubMed

Levine, Edlyn V; Burns, Michael M; Golovchenko, Jene A

2016-01-01

We present a mathematical model for Joule heating of an electrolytic solution in a nanopore. The model couples the electrical and thermal dynamics responsible for rapid and extreme superheating of the electrolyte within the nanopore. The model is implemented numerically with a finite element calculation, yielding a time and spatially resolved temperature distribution in the nanopore region. Temperatures near the thermodynamic limit of superheat are predicted to be attained just before the explosive nucleation of a vapor bubble is observed experimentally. Knowledge of this temperature distribution enables the evaluation of related phenomena including bubble nucleation kinetics, relaxation oscillation, and bubble dynamics.

Flow adjustment inside large finite-size wind farms approaching the infinite wind farm regime

NASA Astrophysics Data System (ADS)

Wu, Ka Ling; Porté-Agel, Fernando

2017-04-01

Due to the increasing number and the growing size of wind farms, the distance among them continues to decrease. Thus, it is necessary to understand how these large finite-size wind farms and their wakes could interfere the atmospheric boundary layer (ABL) dynamics and adjacent wind farms. Fully-developed flow inside wind farms has been extensively studied through numerical simulations of infinite wind farms. The transportation of momentum and energy is only vertical and the advection of them is neglected in these infinite wind farms. However, less attention has been paid to examine the length of wind farms required to reach such asymptotic regime and the ABL dynamics in the leading and trailing edges of the large finite-size wind farms. Large eddy simulations are performed in this study to investigate the flow adjustment inside large finite-size wind farms in conventionally-neutral boundary layer with the effect of Coriolis force and free-atmosphere stratification from 1 to 5 K/km. For the large finite-size wind farms considered in the present work, when the potential temperature lapse rate is 5 K/km, the wind farms exceed the height of the ABL by two orders of magnitude for the incoming flow inside the farms to approach the fully-developed regime. An entrance fetch of approximately 40 times of the ABL height is also required for such flow adjustment. At the fully-developed flow regime of the large finite-size wind farms, the flow characteristics match those of infinite wind farms even though they have different adjustment length scales. The role of advection at the entrance and exit regions of the large finite-size wind farms is also examined. The interaction between the internal boundary layer developed above the large finite-size wind farms and the ABL under different potential temperature lapse rates are compared. It is shown that the potential temperature lapse rate plays a role in whether the flow inside the large finite-size wind farms adjusts to the fully-developed flow regime. The flow characteristics of the wake of these large finite-size wind farms are reported to forecast the effect of large finite-size wind farms on adjacent wind farms. A power deficit as large as 8% is found at a distance of 10 km downwind from the large finite-size wind farms.

Transition in coupled replicas may not imply a finite-temperature ideal glass transition in glass-forming systems.

PubMed

Garrahan, Juan P

2014-03-01

A key open question in the glass transition field is whether a finite temperature thermodynamic transition to the glass state exists or not. Recent simulations of coupled replicas in atomistic models have found signatures of a static transition as a function of replica coupling. This can be viewed as evidence of an associated thermodynamic glass transition in the uncoupled system. We demonstrate here that a different interpretation is possible. We consider the triangular plaquette model, an interacting spin system which displays (East model-like) glassy dynamics in the absence of any static transition. We show that when two replicas are coupled, there is a curve of equilibrium phase transitions, between phases of small and large overlap, in the temperature-coupling plane (located on the self-dual line of an exact temperature-coupling duality of the system) which ends at a critical point. Crucially, in the limit of vanishing coupling the finite temperature transition disappears, and the uncoupled system is in the disordered phase at all temperatures. We discuss an interpretation of atomistic simulations in light of this result.

QCD nature of dark energy at finite temperature: Cosmological implications

NASA Astrophysics Data System (ADS)

Azizi, K.; Katırcı, N.

2016-05-01

The Veneziano ghost field has been proposed as an alternative source of dark energy, whose energy density is consistent with the cosmological observations. In this model, the energy density of the QCD ghost field is expressed in terms of QCD degrees of freedom at zero temperature. We extend this model to finite temperature to search the model predictions from late time to early universe. We depict the variations of QCD parameters entering the calculations, dark energy density, equation of state, Hubble and deceleration parameters on temperature from zero to a critical temperature. We compare our results with the observations and theoretical predictions existing at different eras. It is found that this model safely defines the universe from quark condensation up to now and its predictions are not in tension with those of the standard cosmology. The EoS parameter of dark energy is dynamical and evolves from -1/3 in the presence of radiation to -1 at late time. The finite temperature ghost dark energy predictions on the Hubble parameter well fit to those of Λ CDM and observations at late time.

Technological parameters of welding of branch saddles to polyethylene pipes at low temperatures

NASA Astrophysics Data System (ADS)

Starostin, N. P.; Vasilieva, M. A.

2017-12-01

The present paper outlines a procedure for determination of dynamics of the temperature field during the welding of the branch saddle to the polyethylene gas pipeline at ambient temperatures below the normative. The analysis is accomplished by the finite element method with the heat of the phase transition taken into account. Methods of the visualization of data sets reveal the possibility of controlling the thermal process by preheating and thermal insulation during welding of the branch saddle to the pipe at low temperatures and the possibility of obtaining the dynamics of the temperature field at which a high-quality welded joint is formed.

Collective many-body bounce in the breathing-mode oscillations of a finite-temperature Tonks-Girardeau gas

NASA Astrophysics Data System (ADS)

Kheruntsyan, Karen; Atas, Yasar; Bouchoule, Isabelle; Gangardt, Dimitri

2017-04-01

We analyse the breathing-mode oscillations of a harmonically quenched Tonks-Giradeau (TG) gas using an exact finite-temperature dynamical theory. We predict a striking collective manifestation of impenetrability-a collective many-body bounce effect. The effect, while being invisible in the evolution of the in situ density profile of the gas, can be revealed through a nontrivial periodic narrowing of its momentum distribution, taking place at twice the rate of the fundamental breathing-mode frequency of oscillations of the density profile. We identify physical regimes for observing the many-body bounce and construct the respective nonequilibrium phase diagram as a function of the quench strength and the initial equilibrium temperature of the gas. We also develop a finite-temperature hydrodynamic theory of the TG gas, wherein the many-body bounce is explained by an increased thermodynamic pressure during the isentropic compression cycle, which acts as a potential barrier for the particles to bounce off.

Bulk from bi-locals in Thermo field CFT

DOE PAGES

Jevicki, Antal; Yoon, Junggi

2016-02-15

For this research, we study the Large N dynamics of the O(N) field theory in the Thermo field dynamics approach. The question of recovering the high temperature phase and the corresponding O(N) gauging is clarified. Through the associated bi-local representation we discuss the emergent bulk space-time and construction of (Higher spin) fields. In addition, we note the presence of ‘evanescent’ modes in this construction and also the mixing of spins at finite temperature.

Dynamical Core in Atmospheric Model Does Matter in the Simulation of Arctic Climate

NASA Astrophysics Data System (ADS)

Jun, Sang-Yoon; Choi, Suk-Jin; Kim, Baek-Min

2018-03-01

Climate models using different dynamical cores can simulate significantly different winter Arctic climates even if equipped with virtually the same physics schemes. Current climate simulated by the global climate model using cubed-sphere grid with spectral element method (SE core) exhibited significantly warmer Arctic surface air temperature compared to that using latitude-longitude grid with finite volume method core. Compared to the finite volume method core, SE core simulated additional adiabatic warming in the Arctic lower atmosphere, and this was consistent with the eddy-forced secondary circulation. Downward longwave radiation further enhanced Arctic near-surface warming with a higher surface air temperature of about 1.9 K. Furthermore, in the atmospheric response to the reduced sea ice conditions with the same physical settings, only the SE core showed a robust cooling response over North America. We emphasize that special attention is needed in selecting the dynamical core of climate models in the simulation of the Arctic climate and associated teleconnection patterns.

Thermalization without eigenstate thermalization hypothesis after a quantum quench.

PubMed

Mori, Takashi; Shiraishi, Naoto

2017-08-01

Nonequilibrium dynamics of a nonintegrable system without the eigenstate thermalization hypothesis is studied. It is shown that, in the thermodynamic limit, this model thermalizes after an arbitrary quantum quench at finite temperature, although it does not satisfy the eigenstate thermalization hypothesis. In contrast, when the system size is finite and the temperature is low enough, the system may not thermalize. In this case, the steady state is well described by the generalized Gibbs ensemble constructed by using highly nonlocal conserved quantities. We also show that this model exhibits prethermalization, in which the prethermalized state is characterized by nonthermal energy eigenstates.

Probing α -RuCl3 Beyond Magnetic Order: Effects of Temperature and Magnetic Field

NASA Astrophysics Data System (ADS)

Winter, Stephen M.; Riedl, Kira; Kaib, David; Coldea, Radu; Valentí, Roser

2018-02-01

Recent studies have brought α -RuCl3 to the forefront of experimental searches for materials realizing Kitaev spin-liquid physics. This material exhibits strongly anisotropic exchange interactions afforded by the spin-orbit coupling of the 4 d Ru centers. We investigate the dynamical response at finite temperature and magnetic field for a realistic model of the magnetic interactions in α -RuCl3 . These regimes are thought to host unconventional paramagnetic states that emerge from the suppression of magnetic order. Using exact diagonalization calculations of the quantum model complemented by semiclassical analysis, we find a very rich evolution of the spin dynamics as the applied field suppresses the zigzag order and stabilizes a quantum paramagnetic state that is adiabatically connected to the fully polarized state at high fields. At finite temperature, we observe large redistributions of spectral weight that can be attributed to the anisotropic frustration of the model. These results are compared to recent experiments and provide a road map for further studies of these regimes.

Switching times of nanoscale FePt: Finite size effects on the linear reversal mechanism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ellis, M. O. A.; Chantrell, R. W.

2015-04-20

The linear reversal mechanism in FePt grains ranging from 2.316 nm to 5.404 nm has been simulated using atomistic spin dynamics, parametrized from ab-initio calculations. The Curie temperature and the critical temperature (T{sup *}), at which the linear reversal mechanism occurs, are observed to decrease with system size whilst the temperature window T{sup *}

Temperature dependence of the fundamental optical absorption edge in crystals and disordered semiconductors

NASA Astrophysics Data System (ADS)

Grein, C. H.; John, Sajeev

1989-04-01

We present a first principles theory of the temperature dependence of the Urbach optical absorption edge in crystals and disordered semiconductors which incorporates the effects of short range correlated static disorder and the non-adiabatic quantum dynamics of the coupled electron-phonon system. At finite temperatures the dominant features of the Urbach tail are accounted for by multiple phonon absorption and emission side bands which accompany the optically induced electronic transition and which provide a dynamic polaronic potential well that localizes the electron. Excellent agreement is found with experimental data on both crystalline and amorphous silicon.

Detecting temperature fluctuations at equilibrium.

PubMed

Dixit, Purushottam D

2015-05-21

The Gibbs and the Boltzmann definition of temperature agree only in the macroscopic limit. The ambiguity in identifying the equilibrium temperature of a finite-sized 'small' system exchanging energy with a bath is usually understood as a limitation of conventional statistical mechanics. We interpret this ambiguity as resulting from a stochastically fluctuating temperature coupled with the phase space variables giving rise to a broad temperature distribution. With this ansatz, we develop the equilibrium statistics and dynamics of small systems. Numerical evidence using an analytically tractable model shows that the effects of temperature fluctuations can be detected in the equilibrium and dynamical properties of the phase space of the small system. Our theory generalizes statistical mechanics to small systems relevant in biophysics and nanotechnology.

Finite-size effects on the dynamic susceptibility of CoPhOMe single-chain molecular magnets in presence of a static magnetic field

NASA Astrophysics Data System (ADS)

Pini, M. G.; Rettori, A.; Bogani, L.; Lascialfari, A.; Mariani, M.; Caneschi, A.; Sessoli, R.

2011-09-01

The static and dynamic properties of the single-chain molecular magnet Co(hfac)2NITPhOMe (CoPhOMe) (hfac = hexafluoroacetylacetonate, NITPhOMe = 4'-methoxy-phenyl-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide) are investigated in the framework of the Ising model with Glauber dynamics, in order to take into account both the effect of an applied magnetic field and a finite size of the chains. For static fields of moderate intensity and short chain lengths, the approximation of a monoexponential decay of the magnetization fluctuations is found to be valid at low temperatures; for strong fields and long chains, a multiexponential decay should rather be assumed. The effect of an oscillating magnetic field, with intensity much smaller than that of the static one, is included in the theory in order to obtain the dynamic susceptibility χ(ω). We find that, for an open chain with N spins, χ(ω) can be written as a weighted sum of N frequency contributions, with a sum rule relating the frequency weights to the static susceptibility of the chain. Very good agreement is found between the theoretical dynamic susceptibility and the ac susceptibility measured in moderate static fields (Hdc≤2 kOe), where the approximation of a single dominating frequency for each segment length turns out to be valid. For static fields in this range, data for the relaxation time, τ versus Hdc, of the magnetization of CoPhOMe at low temperature are also qualitatively reproduced by theory, provided that finite-size effects are included.

Nanoscale Dynamics of Joule heating and Bubble Nucleation in a Solid-State Nanopore

PubMed Central

Levine, Edlyn V.; Burns, Michael M.; Golovchenko, Jene A.

2016-01-01

We present a mathematical model for Joule heating of an electrolytic solution in a nanopore. The model couples the electrical and thermal dynamics responsible for rapid and extreme superheating of the electrolyte within the nanopore. The model is implemented numerically with a finite element calculation, yielding a time and spatially resolved temperature distribution in the nanopore region. Temperatures near the thermodynamic limit of superheat are predicted to be attained just before the explosive nucleation of a vapor bubble is observed experimentally. Knowledge of this temperature distribution enables the evaluation of related phenomena including bubble nucleation kinetics, relaxation oscillation, and bubble dynamics. PACS numbers 47.55.dp, 47.55.db, 85.35.-p, 05.70Fh PMID:26871171

Finite temperature static charge screening in quantum plasmas

NASA Astrophysics Data System (ADS)

Eliasson, B.; Akbari-Moghanjoughi, M.

2016-07-01

The shielding potential around a test charge is calculated, using the linearized quantum hydrodynamic formulation with the statistical pressure and Bohm potential derived from finite temperature kinetic theory, and the temperature effects on the force between ions is assessed. The derived screening potential covers the full range of electron degeneracy in the equation of state of the plasma electrons. An attractive force between shielded ions in an arbitrary degenerate plasma exists below a critical temperature and density. The effect of the temperature on the screening potential profile qualitatively describes the ion-ion bound interaction strength and length variations. This may be used to investigate physical properties of plasmas and in molecular-dynamics simulations of fermion plasma. It is further shown that the Bohm potential including the kinetic corrections has a profound effect on the Thomson scattering cross section in quantum plasmas with arbitrary degeneracy.

Finite element modeling of temperature load effects on the vibration of local modes in multi-cable structures

NASA Astrophysics Data System (ADS)

Treyssède, Fabien

2018-01-01

Understanding thermal effects on the vibration of local (cable-dominant) modes in multi-cable structures is a complicated task. The main difficulty lies in the modification by temperature change of cable tensions, which are then undetermined. This paper applies a finite element procedure to investigate the effects of thermal loads on the linear dynamics of prestressed self-weighted multi-cable structures. Provided that boundary conditions are carefully handled, the discretization of cables with nonlinear curved beam elements can properly represent the thermoelastic behavior of cables as well as their linearized dynamics. A three-step procedure that aims to replace applied pretension forces with displacement continuity conditions is used. Despite an increase in the computational cost related to beam rotational degrees of freedom, such an approach has several advantages. Nonlinear beam finite elements are usually available in commercial codes. The overall method follows a thermoelastic geometrically non-linear analysis and hereby includes the main sources of non-linearities in multi-cable structures. The effects of cable bending stiffness, which can be significant, are also naturally accounted for. The accuracy of the numerical approach is assessed thanks to an analytical model for the vibration of a single inclined cable under temperature change. Then, the effects of thermal loads are investigated for two cable bridges, highlighting how natural frequencies can be affected by temperature. Although counterintuitive, a reverse relative change of natural frequency may occur for certain local modes. This phenomenon can be explained by two distinct mechanisms, one related to the physics intrinsic to cables and the other related to the thermal deflection of the superstructure. Numerical results show that cables cannot be isolated from the rest of the structure and the importance of modeling the whole structure for a quantitative analysis of temperature effects on the dynamics of cable bridges.

Climate Simulations with an Isentropic Finite Volume Dynamical Core

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Chih-Chieh; Rasch, Philip J.

2012-04-15

This paper discusses the impact of changing the vertical coordinate from a hybrid pressure to a hybrid-isentropic coordinate within the finite volume dynamical core of the Community Atmosphere Model (CAM). Results from a 20-year climate simulation using the new model coordinate configuration are compared to control simulations produced by the Eulerian spectral and FV dynamical cores of CAM which both use a pressure-based ({sigma}-p) coordinate. The same physical parameterization package is employed in all three dynamical cores. The isentropic modeling framework significantly alters the simulated climatology and has several desirable features. The revised model produces a better representation of heatmore » transport processes in the atmosphere leading to much improved atmospheric temperatures. We show that the isentropic model is very effective in reducing the long standing cold temperature bias in the upper troposphere and lower stratosphere, a deficiency shared among most climate models. The warmer upper troposphere and stratosphere seen in the isentropic model reduces the global coverage of high clouds which is in better agreement with observations. The isentropic model also shows improvements in the simulated wintertime mean sea-level pressure field in the northern hemisphere.« less

Effects of Composite Pions on the Chiral Condensate within the PNJL Model at Finite Temperature

NASA Astrophysics Data System (ADS)

Blaschke, D.; Dubinin, A.; Ebert, D.; Friesen, A. V.

2018-05-01

We investigate the effect of composite pions on the behaviour of the chiral condensate at finite temperature within the Polyakov-loop improved NJL model. To this end we treat quark-antiquark correlations in the pion channel (bound states and scattering continuum) within a Beth-Uhlenbeck approach that uses medium-dependent phase shifts. A striking medium effect is the Mott transition which occurs when the binding energy vanishes and the discrete pion bound state merges the continuum. This transition is triggered by the lowering of the continuum edge due to the chiral restoration transition. This in turn also entails a modification of the Polyakov-loop so that the SU(3) center symmetry gets broken at finite temperature and dynamical quarks (and gluons) appear in the system, taking over the role of the dominant degrees of freedom from the pions. At low temperatures our model reproduces the chiral perturbation theory result for the chiral condensate while at high temperatures the PNJL model result is recovered. The new aspect of the current work is a consistent treatment of the chiral restoration transition region within the Beth-Uhlenbeck approach on the basis of mesonic phase shifts for the treatment of the correlations.

Nonperturbative study of dynamical SUSY breaking in N =(2 ,2 ) Yang-Mills theory

NASA Astrophysics Data System (ADS)

Catterall, Simon; Jha, Raghav G.; Joseph, Anosh

2018-03-01

We examine the possibility of dynamical supersymmetry breaking in two-dimensional N =(2 ,2 ) supersymmetric Yang-Mills theory. The theory is discretized on a Euclidean spacetime lattice using a supersymmetric lattice action. We compute the vacuum energy of the theory at finite temperature and take the zero-temperature limit. Supersymmetry will be spontaneously broken in this theory if the measured ground-state energy is nonzero. By performing simulations on a range of lattices up to 96 ×96 we are able to perform a careful extrapolation to the continuum limit for a wide range of temperatures. Subsequent extrapolations to the zero-temperature limit yield an upper bound on the ground-state energy density. We find the energy density to be statistically consistent with zero in agreement with the absence of dynamical supersymmetry breaking in this theory.

Modeling quantum fluid dynamics at nonzero temperatures

PubMed Central

Berloff, Natalia G.; Brachet, Marc; Proukakis, Nick P.

2014-01-01

The detailed understanding of the intricate dynamics of quantum fluids, in particular in the rapidly growing subfield of quantum turbulence which elucidates the evolution of a vortex tangle in a superfluid, requires an in-depth understanding of the role of finite temperature in such systems. The Landau two-fluid model is the most successful hydrodynamical theory of superfluid helium, but by the nature of the scale separations it cannot give an adequate description of the processes involving vortex dynamics and interactions. In our contribution we introduce a framework based on a nonlinear classical-field equation that is mathematically identical to the Landau model and provides a mechanism for severing and coalescence of vortex lines, so that the questions related to the behavior of quantized vortices can be addressed self-consistently. The correct equation of state as well as nonlocality of interactions that leads to the existence of the roton minimum can also be introduced in such description. We review and apply the ideas developed for finite-temperature description of weakly interacting Bose gases as possible extensions and numerical refinements of the proposed method. We apply this method to elucidate the behavior of the vortices during expansion and contraction following the change in applied pressure. We show that at low temperatures, during the contraction of the vortex core as the negative pressure grows back to positive values, the vortex line density grows through a mechanism of vortex multiplication. This mechanism is suppressed at high temperatures. PMID:24704874

Homogeneous hydride formation path in α-Zr: Molecular dynamics simulations with the charge-optimized many-body potential

DOE PAGES

Zhang, Yongfeng; Bai, Xian-Ming; Yu, Jianguo; ...

2016-06-01

A formation path for homogeneous γ hydride formation in hcp α-Zr, from solid solution to the ζ and then the γ hydride, was demonstrated using molecular static calculations and molecular dynamic simulations with the charge-optimized many-body (COMB) potential. Hydrogen has limited solubility in α-Zr. Once the solubility limit is exceeded, the stability of solid solution gives way to that of coherent hydride phases such as the ζ hydride by planar precipitation of hydrogen. At finite temperatures, the ζ hydride goes through a partial hcp-fcc transformation via 1/3 <1¯100> slip on the basal plane, and transforms into a mixture of γmore » hydride and α-Zr. In the ζ hydride, slip on the basal plane is favored thermodynamically with negligible barrier, and is therefore feasible at finite temperatures without mechanical loading. The transformation process involves slips of three equivalent shear partials, in contrast to that proposed in the literature where only a single shear partial was involved. The adoption of multiple slip partials minimizes the macroscopic shape change of embedded hydride clusters and the shear strain accumulation in the matrix, and thus reduces the overall barrier needed for homogeneous γ hydride formation. In conclusion, this formation path requires finite temperatures for hydrogen diffusion without mechanical loading. Therefore, it should be effective at the cladding operating conditions.« less

Thermal modal analysis of novel non-pneumatic mechanical elastic wheel based on FEM and EMA

NASA Astrophysics Data System (ADS)

Zhao, Youqun; Zhu, Mingmin; Lin, Fen; Xiao, Zhen; Li, Haiqing; Deng, Yaoji

2018-01-01

A combination of Finite Element Method (FEM) and Experiment Modal Analysis (EMA) have been employed here to characterize the structural dynamic response of mechanical elastic wheel (ME-Wheel) operating under a specific thermal environment. The influence of high thermal condition on the structural dynamic response of ME-Wheel is investigated. The obtained results indicate that the EMA results are in accordance with those obtained using the proposed Finite Element (FE) model, indicting the high reliability of this FE model applied in analyzing the modal of ME-Wheel working under practical thermal environment. It demonstrates that the structural dynamic response of ME-Wheel operating under a specific thermal condition can be predicted and evaluated using the proposed analysis method, which is beneficial for the dynamic optimization design of the wheel structure to avoid tire temperature related vibration failure and improve safety of tire.

Work extremum principle: structure and function of quantum heat engines.

PubMed

Allahverdyan, Armen E; Johal, Ramandeep S; Mahler, Guenter

2008-04-01

We consider a class of quantum heat engines consisting of two subsystems interacting with a work-source and coupled to two separate baths at different temperatures Th>Tc. The purpose of the engine is to extract work due to the temperature difference. Its dynamics is not restricted to the near equilibrium regime. The engine structure is determined by maximizing the extracted work under various constraints. When this maximization is carried out at finite power, the engine dynamics is described by well-defined temperatures and satisfies the local version of the second law. In addition, its efficiency is bounded from below by the Curzon-Ahlborn value 1-radical Tc/Th and from above by the Carnot value 1-(Tc/Th). The latter is reached-at finite power--for a macroscopic engine, while the former is achieved in the equilibrium limit Th-->Tc . The efficiency that maximizes the power is strictly larger than the Curzon-Ahloborn value. When the work is maximized at a zero power, even a small (few-level) engine extracts work right at the Carnot efficiency.

2D modeling of direct laser metal deposition process using a finite particle method

NASA Astrophysics Data System (ADS)

Anedaf, T.; Abbès, B.; Abbès, F.; Li, Y. M.

2018-05-01

Direct laser metal deposition is one of the material additive manufacturing processes used to produce complex metallic parts. A thorough understanding of the underlying physical phenomena is required to obtain a high-quality parts. In this work, a mathematical model is presented to simulate the coaxial laser direct deposition process tacking into account of mass addition, heat transfer, and fluid flow with free surface and melting. The fluid flow in the melt pool together with mass and energy balances are solved using the Computational Fluid Dynamics (CFD) software NOGRID-points, based on the meshless Finite Pointset Method (FPM). The basis of the computations is a point cloud, which represents the continuum fluid domain. Each finite point carries all fluid information (density, velocity, pressure and temperature). The dynamic shape of the molten zone is explicitly described by the point cloud. The proposed model is used to simulate a single layer cladding.

Disordered crystals from first principles I: Quantifying the configuration space

NASA Astrophysics Data System (ADS)

Kühne, Thomas D.; Prodan, Emil

2018-04-01

This work represents the first chapter of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures. We are interested in the range of temperatures, where most electronic components operate, that is, room temperature and above. The aim is a predictive first-principle formalism that combines ab-initio molecular dynamics and a finite-temperature Kubo-formula for homogeneous thermodynamic phases. The input for this formula is the ergodic dynamical system (Ω , G , dP) defining the thermodynamic crystalline phase, where Ω is the configuration space for the atomic degrees of freedom, G is the space group acting on Ω and dP is the ergodic Gibbs measure relative to the G-action. The present work develops an algorithmic method for quantifying (Ω , G , dP) from first principles. Using the silicon crystal as a working example, we find the Gibbs measure to be extremely well characterized by a multivariate normal distribution, which can be quantified using a small number of parameters. The latter are computed at various temperatures and communicated in the form of a table. Using this table, one can generate large and accurate thermally-disordered atomic configurations to serve, for example, as input for subsequent simulations of the electronic degrees of freedom.

Thermal form-factor approach to dynamical correlation functions of integrable lattice models

NASA Astrophysics Data System (ADS)

Göhmann, Frank; Karbach, Michael; Klümper, Andreas; Kozlowski, Karol K.; Suzuki, Junji

2017-11-01

We propose a method for calculating dynamical correlation functions at finite temperature in integrable lattice models of Yang-Baxter type. The method is based on an expansion of the correlation functions as a series over matrix elements of a time-dependent quantum transfer matrix rather than the Hamiltonian. In the infinite Trotter-number limit the matrix elements become time independent and turn into the thermal form factors studied previously in the context of static correlation functions. We make this explicit with the example of the XXZ model. We show how the form factors can be summed utilizing certain auxiliary functions solving finite sets of nonlinear integral equations. The case of the XX model is worked out in more detail leading to a novel form-factor series representation of the dynamical transverse two-point function.

Statistical mechanics of self-driven Carnot cycles.

PubMed

Smith, E

1999-10-01

The spontaneous generation and finite-amplitude saturation of sound, in a traveling-wave thermoacoustic engine, are derived as properties of a second-order phase transition. It has previously been argued that this dynamical phase transition, called "onset," has an equivalent equilibrium representation, but the saturation mechanism and scaling were not computed. In this work, the sound modes implementing the engine cycle are coarse-grained and statistically averaged, in a partition function derived from microscopic dynamics on criteria of scale invariance. Self-amplification performed by the engine cycle is introduced through higher-order modal interactions. Stationary points and fluctuations of the resulting phenomenological Lagrangian are analyzed and related to background dynamical currents. The scaling of the stable sound amplitude near the critical point is derived and shown to arise universally from the interaction of finite-temperature disorder, with the order induced by self-amplification.

Crossover in growth laws for phase-separating binary fluids: molecular dynamics simulations.

PubMed

Ahmad, Shaista; Das, Subir K; Puri, Sanjay

2012-03-01

Pattern and dynamics during phase separation in a symmetrical binary (A+B) Lennard-Jones fluid are studied via molecular dynamics simulations after quenching homogeneously mixed critical (50:50) systems to temperatures below the critical one. The morphology of the domains, rich in A or B particles, is observed to be bicontinuous. The early-time growth of the average domain size is found to be consistent with the Lifshitz-Slyozov law for diffusive domain coarsening. After a characteristic time, dependent on the temperature, we find a clear crossover to an extended viscous hydrodynamic regime where the domains grow linearly with time. Pattern formation in the present system is compared with that in solid binary mixtures, as a function of temperature. Important results for the finite-size and temperature effects on the small-wave-vector behavior of the scattering function are also presented.

First-principles melting of gallium clusters down to nine atoms: structural and electronic contributions to melting.

PubMed

Steenbergen, Krista G; Gaston, Nicola

2013-10-07

First-principles Born-Oppenheimer molecular dynamics simulations of small gallium clusters, including parallel tempering, probe the distinction between cluster and molecule in the size range of 7-12 atoms. In contrast to the larger sizes, dynamic measures of structural change at finite temperature demonstrate that Ga7 and Ga8 do not melt, suggesting a size limit to melting in gallium exists at 9 atoms. Analysis of electronic structure further supports this size limit, additionally demonstrating that a covalent nature cannot be identified for clusters larger than the gallium dimer. Ga9, Ga10 and Ga11 melt at greater-than-bulk temperatures, with no evident covalent character. As Ga12 represents the first small gallium cluster to melt at a lower-than-bulk temperature, we examine the structural properties of each cluster at finite temperature in order to probe both the origins of greater-than-bulk melting, as well as the significant differences in melting temperatures induced by a single atom addition. Size-sensitive melting temperatures can be explained by both energetic and entropic differences between the solid and liquid phases for each cluster. We show that the lower-than-bulk melting temperature of the 12-atom cluster can be attributed to persistent pair bonding, reminiscent of the pairing observed in α-gallium. This result supports the attribution of greater-than-bulk melting in gallium clusters to the anomalously low melting temperature of the bulk, due to its dimeric structure.

A one-dimensional model to describe flow localization in viscoplastic slender bars subjected to super critical impact velocities

NASA Astrophysics Data System (ADS)

Vaz-Romero, A.; Rodríguez-Martínez, J. A.

2018-01-01

In this paper we investigate flow localization in viscoplastic slender bars subjected to dynamic tension. We explore loading rates above the critical impact velocity: the wave initiated in the impacted end by the applied velocity is the trigger for the localization of plastic deformation. The problem has been addressed using two kinds of numerical simulations: (1) one-dimensional finite difference calculations and (2) axisymmetric finite element computations. The latter calculations have been used to validate the capacity of the finite difference model to describe plastic flow localization at high impact velocities. The finite difference model, which highlights due to its simplicity, allows to obtain insights into the role played by the strain rate and temperature sensitivities of the material in the process of dynamic flow localization. Specifically, we have shown that viscosity can stabilize the material behavior to the point of preventing the appearance of the critical impact velocity. This is a key outcome of our investigation, which, to the best of the authors' knowledge, has not been previously reported in the literature.

Dynamic metastability in the two-dimensional Potts ferromagnet

NASA Astrophysics Data System (ADS)

Ibáñez Berganza, Miguel; Petri, Alberto; Coletti, Pietro

2014-05-01

We investigate the nonequilibrium dynamics of the two-dimensional (2D) Potts model on the square lattice after a quench below the discontinuous transition point. By means of numerical simulations of systems with q =12, 24, and 48, we observe the onset of a stationary regime below the temperature-driven transition, in a temperature interval decreasing with the system size and increasing with q. These results obtained dynamically agree with those obtained from the analytical continuation of the free energy [J. L. Meunier and A. Morel, Eur. Phys. J. B 13, 341 (2000), 10.1007/s100510050040], from which metastability in the 2D Potts model results to be a finite-size effect.

Phase ordering in disordered and inhomogeneous systems

NASA Astrophysics Data System (ADS)

Corberi, Federico; Zannetti, Marco; Lippiello, Eugenio; Burioni, Raffaella; Vezzani, Alessandro

2015-06-01

We study numerically the coarsening dynamics of the Ising model on a regular lattice with random bonds and on deterministic fractal substrates. We propose a unifying interpretation of the phase-ordering processes based on two classes of dynamical behaviors characterized by different growth laws of the ordered domain size, namely logarithmic or power law, respectively. It is conjectured that the interplay between these dynamical classes is regulated by the same topological feature that governs the presence or the absence of a finite-temperature phase transition.

Empirical temperature-dependent intermolecular potentials determined by data mining from crystal data

NASA Astrophysics Data System (ADS)

Hofmann, D. W. M.; Kuleshova, L. N.

2018-05-01

Modern force fields are accurate enough to describe thermal effects in molecular crystals. Here, we have extended our earlier approach to discrete force fields for various temperatures to a force field with a continuous function. For the parametrisation of the force field, we used data mining on experimental structures with the temperature as an additional descriptor. The obtained force field can be used to minimise energy at a finite temperature and for molecular dynamics with zero-K potentials. The applicability of the method has been demonstrated for the prediction of crystal density, temperature density gradients and transition temperature.

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature.

PubMed

Litman, Yair; Donadio, Davide; Ceriotti, Michele; Rossi, Mariana

2018-03-14

Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQEs) influence the structural stability and the dynamical properties of these systems. In this work, we explore the impact of NQEs on the dissociation of water wires on stepped Pt(221) surfaces. By performing ab initio molecular dynamics simulations with van der Waals corrected density functional theory, we note that several competing minima for both intact and dissociated structures are accessible at finite temperatures, making it important to assess whether harmonic estimates of the quantum free energy are sufficient to determine the relative stability of the different states. We thus perform ab initio path integral molecular dynamics (PIMD) in order to calculate these contributions taking into account the conformational entropy and anharmonicities at finite temperatures. We propose that when adsorption is weak and NQEs on the substrate are negligible, PIMD simulations can be performed through a simple partition of the system, resulting in considerable computational savings. We then calculate the full contribution of NQEs to the free energies, including also anharmonic terms. We find that they result in an increase of up to 20% of the quantum contribution to the dissociation free energy compared with the harmonic estimates. We also find that the dissociation process has a negligible contribution from tunneling but is dominated by zero point energies, which can enhance the rate of dissociation by three orders of magnitude. Finally we highlight how both temperature and NQEs indirectly impact dipoles and the redistribution of electron density, causing work function changes of up to 0.4 eV with respect to static estimates. This quantitative determination of the change in the work function provides a possible approach to determine experimentally the most stable configurations of water oligomers on the stepped surfaces.

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

NASA Astrophysics Data System (ADS)

Litman, Yair; Donadio, Davide; Ceriotti, Michele; Rossi, Mariana

2018-03-01

Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQEs) influence the structural stability and the dynamical properties of these systems. In this work, we explore the impact of NQEs on the dissociation of water wires on stepped Pt(221) surfaces. By performing ab initio molecular dynamics simulations with van der Waals corrected density functional theory, we note that several competing minima for both intact and dissociated structures are accessible at finite temperatures, making it important to assess whether harmonic estimates of the quantum free energy are sufficient to determine the relative stability of the different states. We thus perform ab initio path integral molecular dynamics (PIMD) in order to calculate these contributions taking into account the conformational entropy and anharmonicities at finite temperatures. We propose that when adsorption is weak and NQEs on the substrate are negligible, PIMD simulations can be performed through a simple partition of the system, resulting in considerable computational savings. We then calculate the full contribution of NQEs to the free energies, including also anharmonic terms. We find that they result in an increase of up to 20% of the quantum contribution to the dissociation free energy compared with the harmonic estimates. We also find that the dissociation process has a negligible contribution from tunneling but is dominated by zero point energies, which can enhance the rate of dissociation by three orders of magnitude. Finally we highlight how both temperature and NQEs indirectly impact dipoles and the redistribution of electron density, causing work function changes of up to 0.4 eV with respect to static estimates. This quantitative determination of the change in the work function provides a possible approach to determine experimentally the most stable configurations of water oligomers on the stepped surfaces.

Numerical simulation of hypersonic inlet flows with equilibrium or finite rate chemistry

NASA Technical Reports Server (NTRS)

Yu, Sheng-Tao; Hsieh, Kwang-Chung; Shuen, Jian-Shun; Mcbride, Bonnie J.

1988-01-01

An efficient numerical program incorporated with comprehensive high temperature gas property models has been developed to simulate hypersonic inlet flows. The computer program employs an implicit lower-upper time marching scheme to solve the two-dimensional Navier-Stokes equations with variable thermodynamic and transport properties. Both finite-rate and local-equilibrium approaches are adopted in the chemical reaction model for dissociation and ionization of the inlet air. In the finite rate approach, eleven species equations coupled with fluid dynamic equations are solved simultaneously. In the local-equilibrium approach, instead of solving species equations, an efficient chemical equilibrium package has been developed and incorporated into the flow code to obtain chemical compositions directly. Gas properties for the reaction products species are calculated by methods of statistical mechanics and fit to a polynomial form for C(p). In the present study, since the chemical reaction time is comparable to the flow residence time, the local-equilibrium model underpredicts the temperature in the shock layer. Significant differences of predicted chemical compositions in shock layer between finite rate and local-equilibrium approaches have been observed.

Modeling the absorption spectrum of the permanganate ion in vacuum and in aqueous solution

NASA Astrophysics Data System (ADS)

Olsen, Jógvan Magnus Haugaard; Hedegård, Erik Donovan

The absorption spectrum of the MnO$_{4}$$^{-}$ ion has been a test-bed for quantum-chemical methods over the last decades. Its correct description requires highly-correlated multiconfigurational methods, which are incompatible with the inclusion of finite-temperature and solvent effects due to their high computational demands. Therefore, implicit solvent models are usually employed. Here we show that implicit solvent models are not sufficiently accurate to model the solvent shift of MnO$_{4}$$^{-}$, and we analyze the origins of their failure. We obtain the correct solvent shift for MnO$_{4}$$^{-}$ in aqueous solution by employing the polarizable embedding (PE) model combined with a range-separated complete active space short-range density functional theory method (CAS-srDFT). Finite-temperature effects are taken into account by averaging over structures obtained from ab initio molecular dynamics simulations. The explicit treatment of finite-temperature and solvent effects facilitates the interpretation of the bands in the low-energy region of the MnO$_{4}$$^{-}$ absorption spectrum, whose assignment has been elusive.

Finite-connectivity spin-glass phase diagrams and low-density parity check codes.

PubMed

Migliorini, Gabriele; Saad, David

2006-02-01

We obtain phase diagrams of regular and irregular finite-connectivity spin glasses. Contact is first established between properties of the phase diagram and the performance of low-density parity check (LDPC) codes within the replica symmetric (RS) ansatz. We then study the location of the dynamical and critical transition points of these systems within the one step replica symmetry breaking theory (RSB), extending similar calculations that have been performed in the past for the Bethe spin-glass problem. We observe that the location of the dynamical transition line does change within the RSB theory, in comparison with the results obtained in the RS case. For LDPC decoding of messages transmitted over the binary erasure channel we find, at zero temperature and rate , an RS critical transition point at while the critical RSB transition point is located at , to be compared with the corresponding Shannon bound . For the binary symmetric channel we show that the low temperature reentrant behavior of the dynamical transition line, observed within the RS ansatz, changes its location when the RSB ansatz is employed; the dynamical transition point occurs at higher values of the channel noise. Possible practical implications to improve the performance of the state-of-the-art error correcting codes are discussed.

Ab Initio Simulations of Temperature Dependent Phase Stability and Martensitic Transitions in NiTi

NASA Technical Reports Server (NTRS)

Haskins, Justin B.; Thompson, Alexander E.; Lawson, John W.

2016-01-01

For NiTi based alloys, the shape memory effect is governed by a transition from a low-temperature martensite phase to a high-temperature austenite phase. Despite considerable experimental and computational work, basic questions regarding the stability of the phases and the martensitic phase transition remain unclear even for the simple case of binary, equiatomic NiTi. We perform ab initio molecular dynamics simulations to describe the temperature-dependent behavior of NiTi and resolve several of these outstanding issues. Structural correlation functions and finite temperature phonon spectra are evaluated to determine phase stability. In particular, we show that finite temperature, entropic effects stabilize the experimentally observed martensite (B19') and austenite (B2) phases while destabilizing the theoretically predicted (B33) phase. Free energy computations based on ab initio thermodynamic integration confirm these results and permit estimates of the transition temperature between the phases. In addition to the martensitic phase transition, we predict a new transition between the B33 and B19' phases. The role of defects in suppressing these phase transformations is discussed.

Chiral phase transition from string theory.

PubMed

Parnachev, Andrei; Sahakyan, David A

2006-09-15

The low energy dynamics of a certain D-brane configuration in string theory is described at weak t'Hooft coupling by a nonlocal version of the Nambu-Jona-Lasinio model. We study this system at finite temperature and strong t'Hooft coupling, using the string theory dual. We show that for sufficiently low temperatures chiral symmetry is broken, while for temperatures larger then the critical value, it gets restored. We compute the latent heat and observe that the phase transition is of the first order.

A computer test of holographic flavour dynamics. Part II

NASA Astrophysics Data System (ADS)

Asano, Yuhma; Filev, Veselin G.; Kováčik, Samuel; O'Connor, Denjoe

2018-03-01

We study the second derivative of the free energy with respect to the fundamental mass (the mass susceptibility) for the Berkooz-Douglas model as a function of temperature and at zero mass. The model is believed to be holographically dual to a D0/D4 intersection. We perform a lattice simulation of the system at finite temperature and find excellent agreement with predictions from the gravity dual.

Large-Scale First-Principles Molecular Dynamics Simulations with Electrostatic Embedding: Application to Acetylcholinesterase Catalysis

DOE PAGES

Fattebert, Jean-Luc; Lau, Edmond Y.; Bennion, Brian J.; ...

2015-10-22

Enzymes are complicated solvated systems that typically require many atoms to simulate their function with any degree of accuracy. We have recently developed numerical techniques for large scale First-Principles molecular dynamics simulations and applied them to study the enzymatic reaction catalyzed by acetylcholinesterase. We carried out Density functional theory calculations for a quantum mechanical (QM) sub- system consisting of 612 atoms with an O(N) complexity finite-difference approach. The QM sub-system is embedded inside an external potential field representing the electrostatic effect due to the environment. We obtained finite temperature sampling by First-Principles molecular dynamics for the acylation reaction of acetylcholinemore » catalyzed by acetylcholinesterase. Our calculations shows two energies barriers along the reaction coordinate for the enzyme catalyzed acylation of acetylcholine. In conclusion, the second barrier (8.5 kcal/mole) is rate-limiting for the acylation reaction and in good agreement with experiment.« less

Prethermalization and persistent order in the absence of a thermal phase transition

NASA Astrophysics Data System (ADS)

Halimeh, Jad C.; Zauner-Stauber, Valentin; McCulloch, Ian P.; de Vega, Inés; Schollwöck, Ulrich; Kastner, Michael

2017-01-01

We numerically study the dynamics after a parameter quench in the one-dimensional transverse-field Ising model with long-range interactions (∝1 /rα with distance r ), for finite chains and also directly in the thermodynamic limit. In nonequilibrium, i.e., before the system settles into a thermal state, we find a long-lived regime that is characterized by a prethermal value of the magnetization, which in general differs from its thermal value. We find that the ferromagnetic phase is stabilized dynamically: as a function of the quench parameter, the prethermal magnetization shows a transition between a symmetry-broken and a symmetric phase, even for those values of α for which no finite-temperature transition occurs in equilibrium. The dynamical critical point is shifted with respect to the equilibrium one, and the shift is found to depend on α as well as on the quench parameters.

Infrared dynamics of cold atoms on hot graphene membranes

NASA Astrophysics Data System (ADS)

Sengupta, Sanghita; Kotov, Valeri N.; Clougherty, Dennis P.

2016-06-01

We study the infrared dynamics of low-energy atoms interacting with a sample of suspended graphene at finite temperature. The dynamics exhibits severe infrared divergences order by order in perturbation theory as a result of the singular nature of low-energy flexural phonon emission. Our model can be viewed as a two-channel generalization of the independent boson model with asymmetric atom-phonon coupling. This allows us to take advantage of the exact nonperturbative solution of the independent boson model in the stronger channel while treating the weaker one perturbatively. In the low-energy limit, the exact solution can be viewed as a resummation (exponentiation) of the most divergent diagrams in the perturbative expansion. As a result of this procedure, we obtain the atom's Green function which we use to calculate the atom damping rate, a quantity equal to the quantum sticking rate. A characteristic feature of our results is that the Green's function retains a weak, infrared cutoff dependence that reflects the reduced dimensionality of the problem. As a consequence, we predict a measurable dependence of the sticking rate on graphene sample size. We provide detailed predictions for the sticking rate of atomic hydrogen as a function of temperature and sample size. The resummation yields an enhanced sticking rate relative to the conventional Fermi golden rule result (equivalent to the one-loop atom self-energy), as higher-order processes increase damping at finite temperature.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jevicki, Antal; Suzuki, Kenta

We continue the study of the Sachdev-Ye-Kitaev model in the Large N limit. Following our formulation in terms of bi-local collective fields with dynamical reparametrization symmetry, we perform perturbative calculations around the conformal IR point. As a result, these are based on an ε expansion which allows for analytical evaluation of correlators and finite temperature quantities.

Dynamic gas temperature measurement system

NASA Technical Reports Server (NTRS)

Elmore, D. L.; Robinson, W. W.; Watkins, W. B.

1983-01-01

A gas temperature measurement system with compensated frequency response of 1 KHz and capability to operate in the exhaust of a gas turbine combustor was developed. Environmental guidelines for this measurement are presented, followed by a preliminary design of the selected measurement method. Transient thermal conduction effects were identified as important; a preliminary finite-element conduction model quantified the errors expected by neglecting conduction. A compensation method was developed to account for effects of conduction and convection. This method was verified in analog electrical simulations, and used to compensate dynamic temperature data from a laboratory combustor and a gas turbine engine. Detailed data compensations are presented. Analysis of error sources in the method were done to derive confidence levels for the compensated data.

Collective many-body bounce in the breathing-mode oscillations of a Tonks-Girardeau gas

NASA Astrophysics Data System (ADS)

Atas, Y. Y.; Bouchoule, I.; Gangardt, D. M.; Kheruntsyan, K. V.

2017-10-01

We analyze the breathing-mode oscillations of a harmonically quenched Tonks-Giradeau (TG) gas using an exact finite-temperature dynamical theory. We predict a striking collective manifestation of impenetrability—a collective many-body bounce effect. The effect, although being invisible in the evolution of the in situ density profile of the gas, can be revealed through a nontrivial periodic narrowing of its momentum distribution, taking place at twice the rate of the fundamental breathing-mode frequency. We identify physical regimes for observing the many-body bounce and construct the respective nonequilibrium phase diagram as a function of the quench strength and the initial temperature of the gas. We also develop a finite-temperature hydrodynamic theory of the TG gas wherein the many-body bounce is explained by an increased thermodynamic pressure during the isentropic compression cycle, which acts as a potential barrier for the particles to bounce off.

Keldysh approach for nonequilibrium phase transitions in quantum optics: Beyond the Dicke model in optical cavities

NASA Astrophysics Data System (ADS)

Torre, Emanuele G. Dalla; Diehl, Sebastian; Lukin, Mikhail D.; Sachdev, Subir; Strack, Philipp

2013-02-01

We investigate nonequilibrium phase transitions for driven atomic ensembles interacting with a cavity mode and coupled to a Markovian dissipative bath. In the thermodynamic limit and at low frequencies, we show that the distribution function of the photonic mode is thermal, with an effective temperature set by the atom-photon interaction strength. This behavior characterizes the static and dynamic critical exponents of the associated superradiance transition. Motivated by these considerations, we develop a general Keldysh path-integral approach that allows us to study physically relevant nonlinearities beyond the idealized Dicke model. Using standard diagrammatic techniques, we take into account the leading-order corrections due to the finite number N of atoms. For finite N, the photon mode behaves as a damped classical nonlinear oscillator at finite temperature. For the atoms, we propose a Dicke action that can be solved for any N and correctly captures the atoms’ depolarization due to dissipative dephasing.

Matter-wave dark solitons: stochastic versus analytical results.

PubMed

Cockburn, S P; Nistazakis, H E; Horikis, T P; Kevrekidis, P G; Proukakis, N P; Frantzeskakis, D J

2010-04-30

The dynamics of dark matter-wave solitons in elongated atomic condensates are discussed at finite temperatures. Simulations with the stochastic Gross-Pitaevskii equation reveal a noticeable, experimentally observable spread in individual soliton trajectories, attributed to inherent fluctuations in both phase and density of the underlying medium. Averaging over a number of such trajectories (as done in experiments) washes out such background fluctuations, revealing a well-defined temperature-dependent temporal growth in the oscillation amplitude. The average soliton dynamics is well captured by the simpler dissipative Gross-Pitaevskii equation, both numerically and via an analytically derived equation for the soliton center based on perturbation theory for dark solitons.

First principles investigation of structural, vibrational and thermal properties of black and blue phosphorene

NASA Astrophysics Data System (ADS)

Arif Khalil, R. M.; Ahmad, Javed; Rana, Anwar Manzoor; Bukhari, Syed Hamad; Tufiq Jamil, M.; Tehreem, Tuba; Nissar, Umair

2018-05-01

In this investigation, structural, dynamical and thermal properties of black and blue phosphorene (P) are presented through the first principles calculations based on the density functional theory (DFT). These DFT calculations depict that due to the approximately same values of ground state energy at zero Kelvin and Helmholtz free energy at room-temperature, it is expected that both structures can coexist at transition temperature. Lattice dynamics of both phases were investigated by using the finite displacement supercell approach. It is noticed on the basis of harmonic approximation thermodynamic calculations that the blue phase is thermodynamically more stable than the black phase above 155 K.

Real-time dynamics of matrix quantum mechanics beyond the classical approximation

NASA Astrophysics Data System (ADS)

Buividovich, Pavel; Hanada, Masanori; Schäfer, Andreas

2018-03-01

We describe a numerical method which allows to go beyond the classical approximation for the real-time dynamics of many-body systems by approximating the many-body Wigner function by the most general Gaussian function with time-dependent mean and dispersion. On a simple example of a classically chaotic system with two degrees of freedom we demonstrate that this Gaussian state approximation is accurate for significantly smaller field strengths and longer times than the classical one. Applying this approximation to matrix quantum mechanics, we demonstrate that the quantum Lyapunov exponents are in general smaller than their classical counterparts, and even seem to vanish below some temperature. This behavior resembles the finite-temperature phase transition which was found for this system in Monte-Carlo simulations, and ensures that the system does not violate the Maldacena-Shenker-Stanford bound λL < 2πT, which inevitably happens for classical dynamics at sufficiently small temperatures.

Correlated lateral phase separations in stacks of lipid membranes

NASA Astrophysics Data System (ADS)

Hoshino, Takuma; Komura, Shigeyuki; Andelman, David

2015-12-01

Motivated by the experimental study of Tayebi et al. [Nat. Mater. 11, 1074 (2012)] on phase separation of stacked multi-component lipid bilayers, we propose a model composed of stacked two-dimensional Ising spins. We study both its static and dynamical features using Monte Carlo simulations with Kawasaki spin exchange dynamics that conserves the order parameter. We show that at thermodynamical equilibrium, due to strong inter-layer correlations, the system forms a continuous columnar structure for any finite interaction across adjacent layers. Furthermore, the phase separation shows a faster dynamics as the inter-layer interaction is increased. This temporal behavior is mainly due to an effective deeper temperature quench because of the larger value of the critical temperature, Tc, for larger inter-layer interaction. When the temperature ratio, T/Tc, is kept fixed, the temporal growth exponent does not increase and even slightly decreases as a function of the increased inter-layer interaction.

On the role of quantum ion dynamics for the anomalous melting of lithium

NASA Astrophysics Data System (ADS)

Elatresh, Sabri; Bonev, Stanimir

2011-03-01

Lithium has attracted a lot of interest in relation to a number of counterintuitive electronic and structural changes that it exhibits under pressure. One of the most remarkable properties of dense lithium is its anomalous melting. This behavior was first predicted theoretically based on first-principles molecular dynamics (FPMD) simulations, which treated the ions classically. The lowest melting temperature was determined to be about 275~K at 65~GPa. Recent experiments measured a melting temperature about 100~K lower at the same pressure. In this talk, we will present FPMD calculations of solid and liquid lithium free energies up to 100 GPa that take into account ion quantum dynamics. We examine the significance of the quantum effects for the finite-temperature phase boundaries of lithium and, in particular, its melting curve. Work supported by NSERC, Acenet, and LLNL under Contract DE-AC52-07NA27344.

Review of CTF s Fuel Rod Modeling Using FRAPCON-4.0 s Centerline Temperature Predictions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Toptan, Aysenur; Salko, Robert K; Avramova, Maria

Coolant Boiling in Rod Arrays Two Fluid (COBRA-TF), or CTF1 [1], is a nuclear thermal hydraulic subchannel code used throughout academia and industry. CTF s fuel rod modeling is originally developed for VIPRE code [2]. Its methodology is based on GAPCON [3] and FRAP [4] fuel performance codes, and material properties are included from MATPRO handbook [5]. This work focuses on review of CTF s fuel rod modeling to address shortcomings in CTF s temperature predictions. CTF is compared to FRAPCON which is U.S. NRC s steady-state fuel performance code for light-water reactor fuel rods. FRAPCON calculates the changes inmore » fuel rod variables and temperatures including the eects of cladding hoop strain, cladding oxidation, hydriding, fuel irradiation swelling, densification, fission gas release and rod internal gas pressure. It uses fuel, clad and gap material properties from MATPRO. Additionally, it has its own models for fission gas release, cladding corrosion and cladding hydrogen pickup. It allows finite dierence or finite element approaches for its mechanical model. In this study, FRAPCON-4.0 [6] is used as a reference fuel performance code. In comparison, Halden Reactor Data for IFA432 Rod 1 and Rod 3. CTF simulations are performed in two ways; informing CTF with gap conductance value from FRAPCON, and using CTF s dynamic gap conductance model. First case is chosen to show temperature is predicted correctly with CTF s models for thermal and cladding conductivities once gap conductance is provided. Latter is to review CTF s dynamic gap conductance model. These Halden test cases are selected to be representative of cases with and without any physical contact between fuel-pellet and clad while reviewing functionality of CTF s dynamic gap conductance model. Improving the CTF s dynamic gap conductance model will allow prediction of fuel and cladding thermo-mechanical behavior under irradiation, and better temperature feedbacks from CTF in transient calculations.« less

The development of an explicit thermochemical nonequilibrium algorithm and its application to compute three dimensional AFE flowfields

NASA Technical Reports Server (NTRS)

Palmer, Grant

1989-01-01

This study presents a three-dimensional explicit, finite-difference, shock-capturing numerical algorithm applied to viscous hypersonic flows in thermochemical nonequilibrium. The algorithm employs a two-temperature physical model. Equations governing the finite-rate chemical reactions are fully-coupled to the gas dynamic equations using a novel coupling technique. The new coupling method maintains stability in the explicit, finite-rate formulation while allowing relatively large global time steps. The code uses flux-vector accuracy. Comparisons with experimental data and other numerical computations verify the accuracy of the present method. The code is used to compute the three-dimensional flowfield over the Aeroassist Flight Experiment (AFE) vehicle at one of its trajectory points.

Dynamic properties of human incudostapedial joint-Experimental measurement and finite element modeling.

PubMed

Jiang, Shangyuan; Gan, Rong Z

2018-04-01

The incudostapedial joint (ISJ) is a synovial joint connecting the incus and stapes in the middle ear. Mechanical properties of the ISJ directly affect sound transmission from the tympanic membrane to the cochlea. However, how ISJ properties change with frequency has not been investigated. In this paper, we report the dynamic properties of the human ISJ measured in eight samples using a dynamic mechanical analyzer (DMA) for frequencies from 1 to 80 Hz at three temperatures of 5, 25 and 37 °C. The frequency-temperature superposition (FTS) principle was used to extrapolate the results to 8 kHz. The complex modulus of ISJ was measured with a mean storage modulus of 1.14 MPa at 1 Hz that increased to 3.01 MPa at 8 kHz, and a loss modulus that increased from 0.07 to 0.47 MPa. A 3-dimensional finite element (FE) model consisting of the articular cartilage, joint capsule and synovial fluid was then constructed to derive mechanical properties of ISJ components by matching the model results to experimental data. Modeling results showed that mechanical properties of the joint capsule and synovial fluid affected the dynamic behavior of the joint. This study contributes to a better understanding of the structure-function relationship of the ISJ for sound transmission. Copyright © 2018. Published by Elsevier Ltd.

Effects of the regularization on the restoration of chiral and axial symmetries

NASA Astrophysics Data System (ADS)

Costa, P.; Ruivo, M. C.; de Sousa, C. A.

2008-05-01

The effects of a type of regularization for finite temperatures on the restoration of chiral and axial symmetries are investigated within the SU(3) Nambu-Jona-Lasinio model. The regularization consists in using an infinite cutoff in the integrals that are convergent at finite temperature, a procedure that allows one to take into account the effects of high momentum quarks at high temperatures. It is found that the critical temperature for the phase transition is closer to lattice results than the one obtained with the conventional regularization, and the restoration of chiral and axial symmetries, signaled by the behavior of several observables, occurs simultaneously and at a higher temperature. The restoration of the axial symmetry appears as a natural consequence of the full recovering of the chiral symmetry that was dynamically broken. By using an additional ansatz that simulates instanton suppression effects, by means of a convenient temperature dependence of the anomaly coefficient, we found that the restoration of U(2) symmetry is shifted to lower values, but the dominant effect at high temperatures comes from the new regularization that enhances the decrease of quark condensates, especially in the strange sector.

Vortex Formation and Particle Transport in a Cross-Field Plasma Sheath.

DTIC Science & Technology

1988-03-20

equations is similar to the cross-field equations of Horton et al.[27], differing by the addition of the first term in Eq.(17), which allows for a finite ...free energy winch maintains -, these structures resides in the temperature difference between tbe reservoir * of hot ions and electrons, which are...temperature gradient. However, the detailed * dynamics of each system, and the physics of the media considered, are, of course, very different . The work

Discontinuous Galerkin (DG) Method for solving time dependent convection-diffusion type temperature equation : Demonstration and Comparison with Other Methods in the Mantle Convection Code ASPECT

NASA Astrophysics Data System (ADS)

He, Y.; Puckett, E. G.; Billen, M. I.; Kellogg, L. H.

2016-12-01

For a convection-dominated system, like convection in the Earth's mantle, accurate modeling of the temperature field in terms of the interaction between convective and diffusive processes is one of the most common numerical challenges. In the geodynamics community using Finite Element Method (FEM) with artificial entropy viscosity is a popular approach to resolve this difficulty, but introduce numerical diffusion. The extra artificial viscosity added into the temperature system will not only oversmooth the temperature field where the convective process dominates, but also change the physical properties by increasing the local material conductivity, which will eventually change the local conservation of energy. Accurate modeling of temperature is especially important in the mantle, where material properties are strongly dependent on temperature. In subduction zones, for example, the rheology of the cold sinking slab depends nonlinearly on the temperature, and physical processes such as slab detachment, rollback, and melting all are sensitively dependent on temperature and rheology. Therefore methods that overly smooth the temperature may inaccurately represent the physical processes governing subduction, lithospheric instabilities, plume generation and other aspects of mantle convection. Here we present a method for modeling the temperature field in mantle dynamics simulations using a new solver implemented in the ASPECT software. The new solver for the temperature equation uses a Discontinuous Galerkin (DG) approach, which combines features of both finite element and finite volume methods, and is particularly suitable for problems satisfying the conservation law, and the solution has a large variation locally. Furthermore, we have applied a post-processing technique to insure that the solution satisfies a local discrete maximum principle in order to eliminate the overshoots and undershoots in the temperature locally. To demonstrate the capabilities of this new method we present benchmark results (e.g., falling sphere), and a simple subduction models with kinematic surface boundary condition. To evaluate the trade-offs in computational speed and solution accuracy we present results for the same benchmarks using the Finite Element entropy viscosity method available in ASPECT.

Bubble Dynamics on a Heated Surface

NASA Technical Reports Server (NTRS)

Kassemi, M.; Rashidnia, N.

1999-01-01

In this work, we study steady and oscillatory thermocapillary and natural convective flows generated by a bubble on a heated solid surface. The interaction between gas and vapor bubbles with the surrounding fluid is of interest for both space and ground-based processing. A combined numerical-experimental approach is adopted here. The temperature field is visualized using Mach-Zehnder and/or Wollaston Prism Interferometry and the flow field is observed by a laser sheet flow visualization technique. A finite element numerical model is developed which solves the transient two-dimensional continuity, momentum, and energy equations and includes the effects of temperature-dependent surface tension and bubble surface deformation. Below the critical Marangoni number, the steady state low-g and 1-g temperature and velocity fields predicted by the finite element model are in excellent agreement with both the visualization experiments in our laboratory and recently published experimental results in the literature. Above the critical Marangoni number, the model predicts an oscillatory flow which is also closely confirmed by experiments. It is shown that the dynamics of the oscillatory flow are directly controlled by the thermal and hydrodynamic interactions brought about by combined natural and thermocapillary convection. Therefore, as numerical simulations show, there are considerable differences between the 1-g and low-g temperature and flow fields at both low and high Marangoni numbers. This has serious implications for both materials processing and fluid management in space.

Fast vortex oscillations in a ferrimagnetic disk near the angular momentum compensation point

NASA Astrophysics Data System (ADS)

Kim, Se Kwon; Tserkovnyak, Yaroslav

2017-07-01

We theoretically study the oscillatory dynamics of a vortex core in a ferrimagnetic disk near its angular momentum compensation point, where the spin density vanishes but the magnetization is finite. Due to the finite magnetostatic energy, a ferrimagnetic disk of suitable geometry can support a vortex as a ground state similar to a ferromagnetic disk. In the vicinity of the angular momentum compensation point, the dynamics of the vortex resemble those of an antiferromagnetic vortex, which is described by equations of motion analogous to Newton's second law for the motion of particles. Owing to the antiferromagnetic nature of the dynamics, the vortex oscillation frequency can be an order of magnitude larger than the frequency of a ferromagnetic vortex, amounting to tens of GHz in common transition-metal based alloys. We show that the frequency can be controlled either by applying an external field or by changing the temperature. In particular, the latter property allows us to detect the angular momentum compensation temperature, at which the lowest eigenfrequency attains its maximum, by performing ferromagnetic resonance measurements on the vortex disk. Our work proposes a ferrimagnetic vortex disk as a tunable source of fast magnetic oscillations and a useful platform to study the properties of ferrimagnets.

A numerical and experimental study of temperature effects on deformation behavior of carbon steels at high strain rates

NASA Astrophysics Data System (ADS)

Pouya, M.; Winter, S.; Fritsch, S.; F-X Wagner, M.

2017-03-01

Both in research and in the light of industrial applications, there is a growing interest in methods to characterize the mechanical behavior of materials at high strain rates. This is particularly true for steels (the most important structural materials), where often the strain rate-dependent material behavior also needs to be characterized in a wide temperature range. In this study, we use the Finite Element Method (FEM), first, to model the compressive deformation behavior of carbon steels under quasi-static loading conditions. The results are then compared to experimental data (for a simple C75 steel) at room temperature, and up to testing temperatures of 1000 °C. Second, an explicit FEM model that captures wave propagation phenomena during dynamic loading is developed to closely reflect the complex loading conditions in a Split-Hopkinson Pressure Bar (SHPB) - an experimental setup that allows loading of compression samples with strain rates up to 104 s-1 The dynamic simulations provide a useful basis for an accurate analysis of dynamically measured experimental data, which considers reflected elastic waves. By combining numerical and experimental investigations, we derive material parameters that capture the strain rate- and temperature-dependent behavior of the C75 steel from room temperature to 1000 °C, and from quasi-static to dynamic loading.

Lane-Emden equation with inertial force and general polytropic dynamic model for molecular cloud cores

NASA Astrophysics Data System (ADS)

Li, DaLei; Lou, Yu-Qing; Esimbek, Jarken

2018-01-01

We study self-similar hydrodynamics of spherical symmetry using a general polytropic (GP) equation of state and derive the GP dynamic Lane-Emden equation (LEE) with a radial inertial force. In reference to Lou & Cao, we solve the GP dynamic LEE for both polytropic index γ = 1 + 1/n and the isothermal case n → +∞; our formalism is more general than the conventional polytropic model with n = 3 or γ = 4/3 of Goldreich & Weber. For proper boundary conditions, we obtain an exact constant solution for arbitrary n and analytic variable solutions for n = 0 and n = 1, respectively. Series expansion solutions are derived near the origin with the explicit recursion formulae for the series coefficients for both the GP and isothermal cases. By extensive numerical explorations, we find that there is no zero density at a finite radius for n ≥ 5. For 0 ≤ n < 5, we adjust the inertial force parameter c and find the range of c > 0 for monotonically decreasing density from the origin and vanishing at a finite radius for c being less than a critical value Ccr. As astrophysical applications, we invoke our solutions of the GP dynamic LEE with central finite boundary conditions to fit the molecular cloud core Barnard 68 in contrast to the static isothermal Bonnor-Ebert sphere by Alves et al. Our GP dynamic model fits appear to be sensibly consistent with several more observations and diagnostics for density, temperature and gas pressure profiles.

Thermal elastohydrodynamic lubrication of spur gears

NASA Technical Reports Server (NTRS)

Wang, K. L.; Cheng, H. S.

1980-01-01

An analysis and computer program called TELSGE were developed to predict the variations of dynamic load, surface temperature, and lubricant film thickness along the contacting path during the engagement of a pair of involute spur gears. The analysis of dynamic load includes the effect of gear inertia, the effect of load sharing of adjacent teeth, and the effect of variable tooth stiffness which are obtained by a finite-element method. Results obtained from TELSGE for the dynamic load distributions along the contacting path for various speeds of a pair of test gears show patterns similar to that observed experimentally. Effects of damping ratio, contact ratio, tip relief, and tooth error on the dynamic load were examined. In addition, two dimensionless charts are included for predicting the maximum equilibrium surface temperature, which can be used to estimate directly the lubricant film thickness based on well established EHD analysis.

Modeling and simulation framework for dynamic strain localization in elasto-viscoplastic metallic materials subject to large deformations

DOE PAGES

Mourad, Hashem Mourad; Bronkhorst, Curt Allan; Livescu, Veronica; ...

2016-09-23

This study describes a theoretical and computational framework for the treatment of adiabatic shear band formation in rate-sensitive polycrystalline metallic materials. From a computational perspective, accurate representation of strain localization behavior has been a long-standing challenge. In addition, the underlying physical mechanisms leading to the localization of plastic deformation are still not fully understood. The proposed framework is built around an enhanced-strain finite element formulation, designed to alleviate numerical pathologies known to arise in localization problems, by allowing a localization band of given finite width (weak discontinuity) to be embedded within individual elements. The mechanical threshold strength (MTS) model ismore » used to represent the temperature and strain rate-dependent viscoplastic response of the material. This classical flow stress model employs an internal state variable to quantify the effect of dislocation structure evolution (work hardening and recovery). In light of growing evidence suggesting that the softening effect of dynamic recrystallization may play a significant role, alongside thermal softening, in the process of shear band formation and growth, a simple dynamic recrystallization model is proposed and cast within the context of the MTS model with the aid of the aforementioned internal state variable. An initiation criterion for shear localization in rate and temperature-sensitive materials is introduced and used in the present context of high-rate loading, where material rate-dependence is pronounced and substantial temperature increases are achieved due to the dissipative nature of viscoplastic processes. In addition, explicit time integration is adopted to facilitate treatment of the dynamic problems under consideration, where strain rates in excess of 10 4 s –1 are typically attained. Two series of experiments are conducted on AISI 316L stainless steel, employing the commonly used top-hat sample geometry and the Split-Hopkinson Pressure Bar dynamic test system. Axi-symmetric finite element simulation results are compared to cross-sectional micrographs of recovered samples and experimental load–displacement results, in order to examine the performance of the proposed framework and demonstrate its effectiveness in treating the initiation and growth of adiabatic shear banding in dynamically loaded metallic materials. These comparisons demonstrate that thermal softening alone is insufficient to induce shear localization behaviors observed in some materials, such as stainless steel, and support the hypothesis that dynamic recrystallization and/or other softening mechanisms play an essential role in this process.« less

Conformal field theory as microscopic dynamics of incompressible Euler and Navier-Stokes equations.

PubMed

Fouxon, Itzhak; Oz, Yaron

2008-12-31

We consider the hydrodynamics of relativistic conformal field theories at finite temperature. We show that the limit of slow motions of the ideal hydrodynamics leads to the nonrelativistic incompressible Euler equation. For viscous hydrodynamics we show that the limit of slow motions leads to the nonrelativistic incompressible Navier-Stokes equation. We explain the physical reasons for the reduction and discuss the implications. We propose that conformal field theories provide a fundamental microscopic viewpoint of the equations and the dynamics governed by them.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Santos, A.F., E-mail: alesandroferreira@fisica.ufmt.br; Department of Physics and Astronomy, University of Victoria, 3800 Finnerty Road Victoria, BC; Khanna, Faqir C., E-mail: khannaf@uvic.ca

Dynamics between particles is governed by Lorentz and CPT symmetry. There is a violation of Parity (P) and CP symmetry at low levels. The unified theory, that includes particle physics and quantum gravity, may be expected to be covariant with Lorentz and CPT symmetry. At high enough energies, will the unified theory display violation of any symmetry? The Standard Model Extension (SME), with Lorentz and CPT violating terms, has been suggested to include particle dynamics. The minimal SME in the pure photon sector is considered in order to calculate the Casimir effect at finite temperature.

Quench-induced breathing mode of one-dimensional Bose gases.

PubMed

Fang, Bess; Carleo, Giuseppe; Johnson, Aisling; Bouchoule, Isabelle

2014-07-18

We measure the position- and momentum-space breathing dynamics of trapped one-dimensional Bose gases at finite temperature. The profile in real space reveals sinusoidal width oscillations whose frequency varies continuously through the quasicondensate to ideal Bose gas crossover. A comparison with theoretical models taking temperature into account is provided. In momentum space, we report the first observation of a frequency doubling in the quasicondensate regime, corresponding to a self-reflection mechanism due to the repulsive interactions. Such a mechanism is predicted for a fermionized system, and has not been observed to date. The disappearance of the frequency doubling through the crossover is mapped out experimentally, giving insights into the dynamics of the breathing evolution.

Quench-Induced Breathing Mode of One-Dimensional Bose Gases

NASA Astrophysics Data System (ADS)

Fang, Bess; Carleo, Giuseppe; Johnson, Aisling; Bouchoule, Isabelle

2014-07-01

We measure the position- and momentum-space breathing dynamics of trapped one-dimensional Bose gases at finite temperature. The profile in real space reveals sinusoidal width oscillations whose frequency varies continuously through the quasicondensate to ideal Bose gas crossover. A comparison with theoretical models taking temperature into account is provided. In momentum space, we report the first observation of a frequency doubling in the quasicondensate regime, corresponding to a self-reflection mechanism due to the repulsive interactions. Such a mechanism is predicted for a fermionized system, and has not been observed to date. The disappearance of the frequency doubling through the crossover is mapped out experimentally, giving insights into the dynamics of the breathing evolution.

Development of a Computationally Efficient, High Fidelity, Finite Element Based Hall Thruster Model

NASA Technical Reports Server (NTRS)

Jacobson, David (Technical Monitor); Roy, Subrata

2004-01-01

This report documents the development of a two dimensional finite element based numerical model for efficient characterization of the Hall thruster plasma dynamics in the framework of multi-fluid model. Effect of the ionization and the recombination has been included in the present model. Based on the experimental data, a third order polynomial in electron temperature is used to calculate the ionization rate. The neutral dynamics is included only through the neutral continuity equation in the presence of a uniform neutral flow. The electrons are modeled as magnetized and hot, whereas ions are assumed magnetized and cold. The dynamics of Hall thruster is also investigated in the presence of plasma-wall interaction. The plasma-wall interaction is a function of wall potential, which in turn is determined by the secondary electron emission and sputtering yield. The effect of secondary electron emission and sputter yield has been considered simultaneously, Simulation results are interpreted in the light of experimental observations and available numerical solutions in the literature.

Bi-local holography in the SYK model: Perturbations

DOE PAGES

Jevicki, Antal; Suzuki, Kenta

2016-11-08

We continue the study of the Sachdev-Ye-Kitaev model in the Large N limit. Following our formulation in terms of bi-local collective fields with dynamical reparametrization symmetry, we perform perturbative calculations around the conformal IR point. As a result, these are based on an ε expansion which allows for analytical evaluation of correlators and finite temperature quantities.

The Effect of Temperature and Nanoclay on the Low Velocity and Ballistic Behavior of Woven Glass-Fiber Reinforced Composites

NASA Astrophysics Data System (ADS)

Patrin, Lauren

The objective of this research was to study the effect of nanoclay and temperature on the behavior of woven glass-fabric reinforced epoxy composite under low velocity and ballistic impacts. The materials used in manufacturing the composite were S2 (6181) glass-fibers, epoxy resin (EPON 828), hardener (Epikure 3230), nanoclay and Heloxy 61 modifier. The nanoclay addition was 0%, 1%, 3% and 5% by weight, with respect to the resin. All specimens were manufactured at the City College facilities using vacuum infusion. Tensile tests were conducted to characterize the material and obtain the Young's modulus, ultimate stress, failure strain, Poisson's ratio, shear modulus and shear strength and their variation with nanoclay percentage and temperature. The tests were conducted at room temperature (21°C/70°F), -54°C (-65°F), -20°C (-4°F), 49°C (120°F) and 71°C (160°F). Next composite specimens with 0%, 1%, 3% and 5% nanoclay by weight, with respect to the resin, were subjected to low velocity impact at the previously specified temperatures to determine dynamic force, displacement and energy correlations. The extent of damage was studied using the ultrasound technique. Then ballistic tests were conducted on the nanoclay infused specimens at room temperature to obtain the ballistic limit (V50) and the damage behavior of the composite. The dynamic finite element analysis (FEA) software LS-DYNA was used to model and simulate the results of low velocity impact tests. Good agreement was obtained between experimental and numerical (FEA) results. Analytical analyses were undertaken to compare the results from the tensile experiments. The finite element analysis (FEA) allowed for further analytical comparison of the results. The FEA platform used was LS-DYNA due to its proficient dynamic and damage capabilities in composite materials. The FEA was used to model and simulate the low velocity impacts and compare the results to experiments.

Rationalizing the role of structural motif and underlying electronic structure in the finite temperature behavior of atomic clusters

NASA Astrophysics Data System (ADS)

Susan, Anju; Joshi, Kavita

2014-04-01

Melting in finite size systems is an interesting but complex phenomenon. Many factors affect melting and owing to their interdependencies it is a challenging task to rationalize their roles in the phase transition. In this work, we demonstrate how structural motif of the ground state influences melting transition in small clusters. Here, we report a case with clusters of aluminum and gallium having same number of atoms, valence electrons, and similar structural motif of the ground state but drastically different melting temperatures. We have employed Born-Oppenheimer molecular dynamics to simulate the solid-like to liquid-like transition in these clusters. Our simulations have reproduced the experimental trends fairly well. Further, the detailed analysis of isomers has brought out the role of the ground state structure and underlying electronic structure in the finite temperature behavior of these clusters. For both clusters, isomers accessible before cluster melts have striking similarities and does have strong influence of the structural motif of the ground state. Further, the shape of the heat capacity curve is similar in both the cases but the transition is more spread over for Al36 which is consistent with the observed isomerization pattern. Our simulations also suggest a way to characterize transition region on the basis of accessibility of the ground state at a specific temperature.

Phase ordering dynamics of reconstituting particles

NASA Astrophysics Data System (ADS)

Albarracín, F. A. Gómez; Rosales, H. D.; Grynberg, M. D.

2017-06-01

We consider the large-time dynamics of one-dimensional processes involving adsorption and desorption of extended hard-core particles (dimers, trimers, ..., k -mers), while interacting through their constituent monomers. Desorption can occur whether or not these latter adsorbed together, which leads to reconstitution of k -mers and the appearance of sectors of motion with nonlocal conservation laws for k ≥3 . Dynamic exponents of the sector including the empty chain are evaluated by finite-size scaling analyses of the relaxation times embodied in the spectral gaps of evolution operators. For attractive interactions it is found that in the low-temperature limit such time scales converge to those of the Glauber dynamics, thus suggesting a diffusive universality class for k ≥2 . This is also tested by simulated quenches down to T =0 , where a common scaling function emerges. By contrast, under repulsive interactions the low-temperature dynamics is characterized by metastable states which decay subdiffusively to a highly degenerate and partially jammed phase.

Probing noncommutativities of phase space by using persistent charged current and its asymmetry

NASA Astrophysics Data System (ADS)

Ma, Kai; Ren, Ya-Jie; Wang, Ya-Hui

2018-06-01

Nontrivial algebra structures of the coordinate and momentum operators are potentially important for describing possible new physics. The persistent charged current in a metal ring is expected to be sensitive to the nontrivial dynamics due to noncommutativities of phase space. In this paper, we propose a new asymmetric observable for probing the noncommutativity of momentum operators. We also analyzed the temperature dependence of this observable, and we find that the asymmetry holds at a finite temperature. The critical temperature, above which the correction due to coordinate noncommutativity is negligible, is also derived.

Quantum size effects in the size-temperature phase diagram of gallium: structural characterization of shape-shifting clusters.

PubMed

Steenbergen, Krista G; Gaston, Nicola

2015-02-09

Finite temperature analysis of cluster structures is used to identify signatures of the low-temperature polymorphs of gallium, based on the results of first-principle Born-Oppenheimer molecular dynamics simulations. Pre-melting structural transitions proceed from either the β- and/or the δ-phase to the γ- or δ-phase, with a size- dependent phase progression. We relate the stability of each isomer to the electronic structures of the different phases, giving new insight into the origin of polymorphism in this complicated element. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Computational design of the basic dynamical processes of the UCLA general circulation model

NASA Technical Reports Server (NTRS)

Arakawa, A.; Lamb, V. R.

1977-01-01

The 12-layer UCLA general circulation model encompassing troposphere and stratosphere (and superjacent 'sponge layer') is described. Prognostic variables are: surface pressure, horizontal velocity, temperature, water vapor and ozone in each layer, planetary boundary layer (PBL) depth, temperature, moisture and momentum discontinuities at PBL top, ground temperature and water storage, and mass of snow on ground. Selection of space finite-difference schemes for homogeneous incompressible flow, with/without a free surface, nonlinear two-dimensional nondivergent flow, enstrophy conserving schemes, momentum advection schemes, vertical and horizontal difference schemes, and time differencing schemes are discussed.

Geothermal reservoir characterization using distributed temperature sensing at Brady Geothermal Field, Nevada

DOE Office of Scientific and Technical Information (OSTI.GOV)

Patterson, Jeremy R.; Cardiff, Michael; Coleman, Thomas

Distributed temperature sensing (DTS) systems provide near real-time data collection that captures borehole spatiotemporal temperature dynamics. For this study, temperature data was collected in an observation well at an active geothermal site for a period of eight days under geothermal production conditions. Collected temperature data showcase the ability of DTS systems to detect changes to the location of the steam-water interface, visualize borehole temperature recovery — following injection of a coldwater “slug” — and identify anomalously warm and/or cool zones. The high sampling rate and spatial resolution of DTS data also shows borehole temperature dynamics that are not captured bymore » traditional pressure-temperature survey tools. Inversion of thermal recovery data using a finite-difference heat-transfer model produces a thermal-diffusivity profile that is consistent with laboratorymeasured values and correlates with identified lithologic changes within the borehole. Used alone or in conjunction with complementary data sets, DTS systems are useful tools for developing a better understanding of both reservoir rock thermal properties as well as within and near borehole fluid movement.« less

Geothermal reservoir characterization using distributed temperature sensing at Brady Geothermal Field, Nevada

DOE PAGES

Patterson, Jeremy R.; Cardiff, Michael; Coleman, Thomas; ...

2017-12-01

Distributed temperature sensing (DTS) systems provide near real-time data collection that captures borehole spatiotemporal temperature dynamics. For this study, temperature data was collected in an observation well at an active geothermal site for a period of eight days under geothermal production conditions. Collected temperature data showcase the ability of DTS systems to detect changes to the location of the steam-water interface, visualize borehole temperature recovery — following injection of a coldwater “slug” — and identify anomalously warm and/or cool zones. The high sampling rate and spatial resolution of DTS data also shows borehole temperature dynamics that are not captured bymore » traditional pressure-temperature survey tools. Inversion of thermal recovery data using a finite-difference heat-transfer model produces a thermal-diffusivity profile that is consistent with laboratorymeasured values and correlates with identified lithologic changes within the borehole. Used alone or in conjunction with complementary data sets, DTS systems are useful tools for developing a better understanding of both reservoir rock thermal properties as well as within and near borehole fluid movement.« less

High temperature spin dynamics in linear magnetic chains, molecular rings, and segments by nuclear magnetic resonance

DOE Office of Scientific and Technical Information (OSTI.GOV)

Adelnia, Fatemeh; Lascialfari, Alessandro; Dipartimento di Fisica, Università degli Studi di Pavia and INSTM, Pavia

2015-05-07

We present the room temperature proton nuclear magnetic resonance (NMR) nuclear spin-lattice relaxation rate (NSLR) results in two 1D spin chains: the Heisenberg antiferromagnetic (AFM) Eu(hfac){sub 3}NITEt and the magnetically frustrated Gd(hfac){sub 3}NITEt. The NSLR as a function of external magnetic field can be interpreted very well in terms of high temperature spin dynamics dominated by a long time persistence of the decay of the two-spin correlation function due to the conservation of the total spin value for isotropic Heisenberg chains. The high temperature spin dynamics are also investigated in Heisenberg AFM molecular rings. In both Cr{sub 8} closed ringmore » and in Cr{sub 7}Cd and Cr{sub 8}Zn open rings, i.e., model systems for a finite spin segment, an enhancement of the low frequency spectral density is found consistent with spin diffusion but the high cut-off frequency due to intermolecular anisotropic interactions prevents a detailed analysis of the spin diffusion regime.« less

Effects of finite electron temperature on gradient drift instabilities in partially magnetized plasmas

NASA Astrophysics Data System (ADS)

Lakhin, V. P.; Ilgisonis, V. I.; Smolyakov, A. I.; Sorokina, E. A.; Marusov, N. A.

2018-01-01

The gradient-drift instabilities of partially magnetized plasmas in plasma devices with crossed electric and magnetic fields are investigated in the framework of the two-fluid model with finite electron temperature in an inhomogeneous magnetic field. The finite electron Larmor radius (FLR) effects are also included via the gyroviscosity tensor taking into account the magnetic field gradient. This model correctly describes the electron dynamics for k⊥ρe>1 in the sense of Padé approximants (here, k⊥ and ρe are the wavenumber perpendicular to the magnetic field and the electron Larmor radius, respectively). The local dispersion relation for electrostatic plasma perturbations with the frequency in the range between the ion and electron cyclotron frequencies and propagating strictly perpendicular to the magnetic field is derived. The dispersion relation includes the effects of the equilibrium E ×B electron current, finite ion velocity, electron inertia, electron FLR, magnetic field gradients, and Debye length effects. The necessary and sufficient condition of stability is derived, and the stability boundary is found. It is shown that, in general, the electron inertia and FLR effects stabilize the short-wavelength perturbations. In some cases, such effects completely suppress the high-frequency short-wavelength modes so that only the long-wavelength low-frequency (with respect to the lower-hybrid frequency) modes remain unstable.

Semiclassical dynamics of spin density waves

NASA Astrophysics Data System (ADS)

Chern, Gia-Wei; Barros, Kipton; Wang, Zhentao; Suwa, Hidemaro; Batista, Cristian D.

2018-01-01

We present a theoretical framework for equilibrium and nonequilibrium dynamical simulation of quantum states with spin-density-wave (SDW) order. Within a semiclassical adiabatic approximation that retains electron degrees of freedom, we demonstrate that the SDW order parameter obeys a generalized Landau-Lifshitz equation. With the aid of an enhanced kernel polynomial method, our linear-scaling quantum Landau-Lifshitz dynamics (QLLD) method enables dynamical SDW simulations with N ≃105 lattice sites. Our real-space formulation can be used to compute dynamical responses, such as the dynamical structure factor, of complex and even inhomogeneous SDW configurations at zero or finite temperatures. Applying the QLLD to study the relaxation of a noncoplanar topological SDW under the excitation of a short pulse, we further demonstrate the crucial role of spatial correlations and fluctuations in the SDW dynamics.

Quantum statistical effects in the mass transport of interstitial solutes in a crystalline solid

NASA Astrophysics Data System (ADS)

Woo, C. H.; Wen, Haohua

2017-09-01

The impact of quantum statistics on the many-body dynamics of a crystalline solid at finite temperatures containing an interstitial solute atom (ISA) is investigated. The Mori-Zwanzig theory allows the many-body dynamics of the crystal to be formulated and solved analytically within a pseudo-one-particle approach using the Langevin equation with a quantum fluctuation-dissipation relation (FDR) based on the Debye model. At the same time, the many-body dynamics is also directly solved numerically via the molecular dynamics approach with a Langevin heat bath based on the quantum FDR. Both the analytical and numerical results consistently show that below the Debye temperature of the host lattice, quantum statistics significantly impacts the ISA transport properties, resulting in major departures from both the Arrhenius law of diffusion and the Einstein-Smoluchowski relation between the mobility and diffusivity. Indeed, we found that below one-third of the Debye temperature, effects of vibrations on the quantum mobility and diffusivity are both orders-of-magnitude larger and practically temperature independent. We have shown that both effects have their physical origin in the athermal lattice vibrations derived from the phonon ground state. The foregoing theory is tested in quantum molecular dynamics calculation of mobility and diffusivity of interstitial helium in bcc W. In this case, the Arrhenius law is only valid in a narrow range between ˜300 and ˜700 K. The diffusivity becomes temperature independent on the low-temperature side while increasing linearly with temperature on the high-temperature side.

The quest for novel modes of excitation in exotic nuclei

NASA Astrophysics Data System (ADS)

Paar, N.

2010-06-01

This paper provides an insight into several open problems in the quest for novel modes of excitation in nuclei with isospin asymmetry, deformation and finite-temperature characteristics in stellar environments. Major unsolved problems include the nature of pygmy dipole resonances, the quest for various multipole and spin-isospin excitations both in neutron-rich and proton drip-line nuclei mainly driven by loosely bound nucleons, excitations in unstable deformed nuclei and evolution of their properties with the shape phase transition. Exotic modes of excitation in nuclei at finite temperatures characteristic of supernova evolution present open problems with a possible impact in modeling astrophysically relevant weak interaction rates. All these issues challenge self-consistent many-body theory frameworks at the frontiers of on-going research, including nuclear energy density functionals, both phenomenological and constrained by the strong interaction physics of QCD, models based on low-momentum two-nucleon interaction Vlow-k and correlated realistic nucleon-nucleon interaction VUCOM, supplemented by three-body force, as well as two-nucleon and three-nucleon interactions derived from the chiral effective field theory. Joined theoretical and experimental efforts, including research with radioactive isotope beams, are needed to provide insight into dynamical properties of nuclei away from the valley of stability, involving the interplay of isospin asymmetry, deformation and finite temperature.

Lack of a thermodynamic finite-temperature spin-glass phase in the two-dimensional randomly coupled ferromagnet

NASA Astrophysics Data System (ADS)

Zhu, Zheng; Ochoa, Andrew J.; Katzgraber, Helmut G.

2018-05-01

The search for problems where quantum adiabatic optimization might excel over classical optimization techniques has sparked a recent interest in inducing a finite-temperature spin-glass transition in quasiplanar topologies. We have performed large-scale finite-temperature Monte Carlo simulations of a two-dimensional square-lattice bimodal spin glass with next-nearest ferromagnetic interactions claimed to exhibit a finite-temperature spin-glass state for a particular relative strength of the next-nearest to nearest interactions [Phys. Rev. Lett. 76, 4616 (1996), 10.1103/PhysRevLett.76.4616]. Our results show that the system is in a paramagnetic state in the thermodynamic limit, despite zero-temperature simulations [Phys. Rev. B 63, 094423 (2001), 10.1103/PhysRevB.63.094423] suggesting the existence of a finite-temperature spin-glass transition. Therefore, deducing the finite-temperature behavior from zero-temperature simulations can be dangerous when corrections to scaling are large.

Fluctuations in non-ideal pion gas with dynamically fixed particle number

NASA Astrophysics Data System (ADS)

Kolomeitsev, E. E.; Voskresensky, D. N.

2018-05-01

We consider a non-ideal hot pion gas with the dynamically fixed number of particles in the model with the λϕ4 interaction. The effective Lagrangian for the description of such a system is obtained after dropping the terms responsible for the change of the total particle number. Reactions π+π- ↔π0π0, which determine the isospin balance of the medium, are permitted. Within the self-consistent Hartree approximation we compute the effective pion mass, thermodynamic characteristics of the system and the variance of the particle number at temperatures above the critical point of the induced Bose-Einstein condensation when the pion chemical potential reaches the value of the effective pion mass. We analyze conditions for the condensate formation in the process of thermalization of an initially non-equilibrium pion gas. The normalized variance of the particle number increases with a temperature decrease but remains finite in the critical point of the Bose-Einstein condensation. This is due to the non-perturbative account of the interaction and is in contrast to the ideal-gas case. In the kinetic regime of the condensate formation the variance is shown to stay finite also.

Predictive Finite Rate Model for Oxygen-Carbon Interactions at High Temperature

NASA Astrophysics Data System (ADS)

Poovathingal, Savio

An oxidation model for carbon surfaces is developed to predict ablation rates for carbon heat shields used in hypersonic vehicles. Unlike existing empirical models, the approach used here was to probe gas-surface interactions individually and then based on an understanding of the relevant fundamental processes, build a predictive model that would be accurate over a wide range of pressures and temperatures, and even microstructures. Initially, molecular dynamics was used to understand the oxidation processes on the surface. The molecular dynamics simulations were compared to molecular beam experiments and good qualitative agreement was observed. The simulations reproduced cylindrical pitting observed in the experiments where oxidation was rapid and primarily occurred around a defect. However, the studies were limited to small systems at low temperatures and could simulate time scales only of the order of nanoseconds. Molecular beam experiments at high surface temperature indicated that a majority of surface reaction products were produced through thermal mechanisms. Since the reactions were thermal, they occurred over long time scales which were computationally prohibitive for molecular dynamics to simulate. The experiments provided detailed dynamical data on the scattering of O, O2, CO, and CO2 and it was found that the data from molecular beam experiments could be used directly to build a model. The data was initially used to deduce surface reaction probabilities at 800 K. The reaction probabilities were then incorporated into the direct simulation Monte Carlo (DSMC) method. Simulations were performed where the microstructure was resolved and dissociated oxygen convected and diffused towards it. For a gas-surface temperature of 800 K, it was found that despite CO being the dominant surface reaction product, a gas-phase reaction forms significant CO2 within the microstructure region. It was also found that surface area did not play any role in concentration of reaction products because the reaction probabilities were in the diffusion dominant regime. The molecular beam data at different surface temperatures was then used to build a finite rate model. Each reaction mechanism and all rate parameters of the new model were determined individually based on the molecular beam data. Despite the experiments being performed at near vacuum conditions, the finite rate model developed using the data could be used at pressures and temperatures relevant to hypersonic conditions. The new model was implemented in a computational fluid dynamics (CFD) solver and flow over a hypersonic vehicle was simulated. The new model predicted similar overall mass loss rates compared to existing models, however, the individual species production rates were completely different. The most notable difference was that the new model (based on molecular beam data) predicts CO as the oxidation reaction product with virtually no CO2 production, whereas existing models predict the exact opposite trend. CO being the dominant oxidation product is consistent with recent high enthalpy wind tunnel experiments. The discovery that measurements taken in molecular beam facilities are able to determine individual reaction mechanisms, including dependence on surface coverage, opens up an entirely new way of constructing ablation models.

Transverse thermal depinning and nonlinear sliding friction of an adsorbed monolayer.

PubMed

Granato, E; Ying, S C

2000-12-18

We study the response of an adsorbed monolayer under a driving force as a model of sliding friction phenomena between two crystalline surfaces with a boundary lubrication layer. Using Langevin-dynamics simulation, we determine the nonlinear response in the direction transverse to a high symmetry direction along which the layer is already sliding. We find that below a finite transition temperature there exist a critical depinning force and hysteresis effects in the transverse response in the dynamical state when the adlayer is sliding smoothly along the longitudinal direction.

Equilibration and nonclassicality of a double-well potential

NASA Astrophysics Data System (ADS)

Campbell, Steve; de Chiara, Gabriele; Paternostro, Mauro

2016-01-01

A double well loaded with bosonic atoms represents an ideal candidate to simulate some of the most interesting aspects in the phenomenology of thermalisation and equilibration. Here we report an exhaustive analysis of the dynamics and steady state properties of such a system locally in contact with different temperature reservoirs. We show that thermalisation only occurs ‘accidentally’. We further examine the nonclassical features and energy fluxes implied by the dynamics of the double-well system, thus exploring its finite-time thermodynamics in relation to the settlement of nonclassical correlations between the wells.

MagIC: Fluid dynamics in a spherical shell simulator

NASA Astrophysics Data System (ADS)

Wicht, J.; Gastine, T.; Barik, A.; Putigny, B.; Yadav, R.; Duarte, L.; Dintrans, B.

2017-09-01

MagIC simulates fluid dynamics in a spherical shell. It solves for the Navier-Stokes equation including Coriolis force, optionally coupled with an induction equation for Magneto-Hydro Dynamics (MHD), a temperature (or entropy) equation and an equation for chemical composition under both the anelastic and the Boussinesq approximations. MagIC uses either Chebyshev polynomials or finite differences in the radial direction and spherical harmonic decomposition in the azimuthal and latitudinal directions. The time-stepping scheme relies on a semi-implicit Crank-Nicolson for the linear terms of the MHD equations and a Adams-Bashforth scheme for the non-linear terms and the Coriolis force.

Warm Dense Matter Demonstrating Non-Drude Conductivity from Observations of Nonlinear Plasmon Damping

NASA Astrophysics Data System (ADS)

Witte, B. B. L.; Fletcher, L. B.; Galtier, E.; Gamboa, E.; Lee, H. J.; Zastrau, U.; Redmer, R.; Glenzer, S. H.; Sperling, P.

2017-06-01

We present simulations using finite-temperature density-functional-theory molecular dynamics to calculate the dynamic electrical conductivity in warm dense aluminum. The comparison between exchange-correlation functionals in the Perdew-Burke-Enzerhof and Heyd-Scuseria-Enzerhof (HSE) approximation indicates evident differences in the density of states and the dc conductivity. The HSE calculations show excellent agreement with experimental Linac Coherent Light Source x-ray plasmon scattering spectra revealing plasmon damping below the widely used random phase approximation. These findings demonstrate non-Drude-like behavior of the dynamic conductivity that needs to be taken into account to determine the optical properties of warm dense matter.

Quantum Discord Preservation for Two Quantum-Correlated Qubits in Two Independent Reserviors

NASA Astrophysics Data System (ADS)

Xu, Lan

2018-03-01

We investigate the dynamics of quantum discord using an exactly solvable model where two qubits coupled to independent thermal environments. The quantum discord is employed as a non-classical correlation quantifier. By studying the quantum discord of a class of initial states, we find discord remains preserve for a finite time. The effects of the temperature, initial-state parameter, system-reservoir coupling constant and temperature difference parameter of the two independent reserviors are also investigated. We discover that the quantum nature loses faster in high temperature, however, one can extend the time of quantum nature by choosing smaller system-reservoir coupling constant, larger certain initial-state parameter and larger temperature difference parameter.

Breakdown of Bose-Einstein distribution in photonic crystals.

PubMed

Lo, Ping-Yuan; Xiong, Heng-Na; Zhang, Wei-Min

2015-03-30

In the last two decades, considerable advances have been made in the investigation of nano-photonics in photonic crystals. Previous theoretical investigations of photon dynamics were carried out at zero temperature. Here, we investigate micro/nano cavity photonics in photonic crystals at finite temperature. Due to photonic-band-gap-induced localized long-lived photon dynamics, we discover that cavity photons in photonic crystals do not obey Bose-Einstein statistical distribution. Within the photonic band gap and in the vicinity of the band edge, cavity photons combine the long-lived non-Markovain dynamics with thermal fluctuations together to form photon states that memorize the initial cavity state information. As a result, Bose-Einstein distribution is completely broken down in these regimes, even if the thermal energy is larger or much larger than the cavity detuning energy. In this investigation, a crossover phenomenon from equilibrium to nonequilibrium steady states is also revealed.

Breakdown of Bose-Einstein Distribution in Photonic Crystals

PubMed Central

Lo, Ping-Yuan; Xiong, Heng-Na; Zhang, Wei-Min

2015-01-01

In the last two decades, considerable advances have been made in the investigation of nano-photonics in photonic crystals. Previous theoretical investigations of photon dynamics were carried out at zero temperature. Here, we investigate micro/nano cavity photonics in photonic crystals at finite temperature. Due to photonic-band-gap-induced localized long-lived photon dynamics, we discover that cavity photons in photonic crystals do not obey Bose-Einstein statistical distribution. Within the photonic band gap and in the vicinity of the band edge, cavity photons combine the long-lived non-Markovain dynamics with thermal fluctuations together to form photon states that memorize the initial cavity state information. As a result, Bose-Einstein distribution is completely broken down in these regimes, even if the thermal energy is larger or much larger than the cavity detuning energy. In this investigation, a crossover phenomenon from equilibrium to nonequilibrium steady states is also revealed. PMID:25822135

Longitudinal Relaxation of Ferromagnetic Grains

NASA Astrophysics Data System (ADS)

Würger, Alois

1998-07-01

We study the activated longitudinal dynamics of a small single-domain magnet with uniaxial anisotropy, coupled to quantum noise. The smallest finite eigenvalue λ1 = γ0e-EB/kBT of the relaxation matrix is evaluated in a controlled approximation. For white noise we find γ0~T-1 at moderate temperatures and γ0 = const at very low T. Coupling to elastic waves leads to a prefactor that is linear in T or constant, depending on temperature. At very low T, the discreteness of the energy spectrum is crucial.

Nanoscale High Energetic Materials: A Polymeric Nitrogen Chain N8 Confined inside a Carbon Nanotube

NASA Astrophysics Data System (ADS)

Abou-Rachid, Hakima; Hu, Anguang; Timoshevskii, Vladimir; Song, Yanfeng; Lussier, Louis-Simon

2008-05-01

We present a theoretical study of a new hybrid material, nanostructured polymeric nitrogen, where a polymeric nitrogen chain is encapsulated in a carbon nanotube. The electronic and structural properties of the new system are studied by means of ab initio electronic structure and molecular dynamics calculations. Finite temperature simulations demonstrate the stability of this nitrogen phase at ambient pressure and room temperature using carbon nanotube confinement. This nanostructured confinement may open a new path towards stabilizing polynitrogen or polymeric nitrogen at ambient conditions.

Dynamic properties of epidemic spreading on finite size complex networks

NASA Astrophysics Data System (ADS)

Li, Ying; Liu, Yang; Shan, Xiu-Ming; Ren, Yong; Jiao, Jian; Qiu, Ben

2005-11-01

The Internet presents a complex topological structure, on which computer viruses can easily spread. By using theoretical analysis and computer simulation methods, the dynamic process of disease spreading on finite size networks with complex topological structure is investigated. On the finite size networks, the spreading process of SIS (susceptible-infected-susceptible) model is a finite Markov chain with an absorbing state. Two parameters, the survival probability and the conditional infecting probability, are introduced to describe the dynamic properties of disease spreading on finite size networks. Our results can help understanding computer virus epidemics and other spreading phenomena on communication and social networks. Also, knowledge about the dynamic character of virus spreading is helpful for adopting immunity policy.

Microphysics of liquid complex plasmas in equilibrium and non-equilibrium systems

NASA Astrophysics Data System (ADS)

Piel, Alexander; Block, Dietmar; Melzer, André; Mulsow, Matthias; Schablinski, Jan; Schella, André; Wieben, Frank; Wilms, Jochen

2018-05-01

The dynamic evolution of the microscopic structure of solid and liquid phases of complex plasmas is studied experimentally and by means of molecular dynamics (MD) simulations. In small finite systems, the cooperative motion can be described in terms of discrete modes. These modes are studied with different experimental approaches. Using diffuse scattered laser light, applying laser tweezer forces to individual particles, and periodic laser pulses, the excitation of modes is investigated. The instantaneous normal mode analysis of experimental data from two-dimensional liquid clusters gives access to the local dynamics of the liquid phase. Our investigations shed light on the role of compressional and shear modes as well as the determination of diffusion constants and melting temperatures in finite systems. Special attention is paid to hydrodynamic situations with a stationary inhomogeneous dust flow. MD simulations allow to study the collective motion in the shell of nearest neighbors, which can be linked to smooth and sudden changes of the macroscopic flow. Finally, the observed micro-motion in all situations above allows to shed light on the preference of shear-like over compressional motion in terms of a minimized potential energy and a dynamic incompressibility.

The electric field in capacitively coupled RF discharges: a smooth step model that includes thermal and dynamic effects

NASA Astrophysics Data System (ADS)

Brinkmann, Ralf Peter

2015-12-01

The electric field in radio-frequency driven capacitively coupled plasmas (RF-CCP) is studied, taking thermal (finite electron temperature) and dynamic (finite electron mass) effects into account. Two dimensionless numbers are introduced, the ratios ε ={λ\\text{D}}/l of the electron Debye length {λ\\text{D}} to the minimum plasma gradient length l (typically the sheath thickness) and η ={ω\\text{RF}}/{ω\\text{pe}} of the RF frequency {ω\\text{RF}} to the electron plasma frequency {ω\\text{pe}} . Assuming both numbers small but finite, an asymptotic expansion of an electron fluid model is carried out up to quadratic order inclusively. An expression for the electric field is obtained which yields (i) the space charge field in the sheath, (ii) the generalized Ohmic and ambipolar field in the plasma, and (iii) a smooth interpolation for the transition in between. The new expression is a direct generalization of the Advanced Algebraic Approximation (AAA) proposed by the same author (2009 J. Phys. D: Appl. Phys. 42 194009), which can be recovered for η \\to 0 , and of the established Step Model (SM) by Godyak (1976 Sov. J. Plasma Phys. 2 78), which corresponds to the simultaneous limits η \\to 0 , ε \\to 0 . A comparison of the hereby proposed Smooth Step Model (SSM) with a numerical solution of the full dynamic problem proves very satisfactory.

The new finite temperature Schrödinger equations with strong or weak interaction

NASA Astrophysics Data System (ADS)

Li, Heling; Yang, Bin; Shen, Hongjun

2017-07-01

Implanting the thoughtway of thermostatistics into quantum mechanics, we formulate new Schrödinger equations of multi-particle and single-particle respectively at finite temperature. To get it, the pure-state free energies and the microscopic entropy operators are introduced and meantime the pure-state free energies take the places of mechanical energies at finite temperature. The definition of microscopic entropy introduced by Wu was also revised, and the strong or weak interactions dependent on temperature are considered in multi-particle Schrödinger Equations. Based on the new Schrödinger equation at finite temperature, two simple cases were analyzed. The first one is concerning some identical harmonic oscillators in N lattice points and the other one is about N unrelated particles in three dimensional in finite potential well. From the results gotten, we conclude that the finite temperature Schrödinger equation is particularly important for mesoscopic systems.

Prediction of Ductile Fracture Behaviors for 42CrMo Steel at Elevated Temperatures

NASA Astrophysics Data System (ADS)

Lin, Y. C.; Liu, Yan-Xing; Liu, Ge; Chen, Ming-Song; Huang, Yuan-Chun

2015-01-01

The ductile fracture behaviors of 42CrMo steel are studied by hot tensile tests with the deformation temperature range of 1123-1373 K and strain rate range of 0.0001-0.1 s-1. Effects of deformation temperature and strain rate on the flow stress and fracture strain of the studied steel are discussed in detail. Based on the experimental results, a ductile damage model is established to describe the combined effects of deformation temperature and strain rate on the ductile fracture behaviors of 42CrMo steel. It is found that the flow stress first increases to a peak value and then decreases, showing an obvious dynamic softening. This is mainly attributed to the dynamic recrystallization and material intrinsic damage during the hot tensile deformation. The established damage model is verified by hot forging experiments and finite element simulations. Comparisons between the predicted and experimental results indicate that the established ductile damage model is capable of predicting the fracture behaviors of 42CrMo steel during hot forging.

Control of Electronic Structures and Phonon Dynamics in Quantum Dot Superlattices by Manipulation of Interior Nanospace.

PubMed

Chang, I-Ya; Kim, DaeGwi; Hyeon-Deuk, Kim

2016-07-20

Quantum dot (QD) superlattices, periodically ordered array structures of QDs, are expected to provide novel photo-optical functions due to their resonant couplings between adjacent QDs. Here, we computationally demonstrated that electronic structures and phonon dynamics of a QD superlattice can be effectively and selectively controlled by manipulating its interior nanospace, where quantum resonance between neighboring QDs appears, rather than by changing component QD size, shape, compositions, etc. A simple H-passivated Si QD was examined to constitute one-, two-, and three-dimensional QD superlattices, and thermally fluctuating band energies and phonon modes were simulated by finite-temperature ab initio molecular dynamics (MD) simulations. The QD superlattice exhibited a decrease in the band gap energy enhanced by thermal modulations and also exhibited selective extraction of charge carriers out of the component QD, indicating its advantage as a promising platform for implementation in solar cells. Our dynamical phonon analyses based on the ab initio MD simulations revealed that THz-frequency phonon modes were created by an inter-QD crystalline lattice formed in the QD superlattice, which can contribute to low energy thermoelectric conversion and will be useful for direct observation of the dimension-dependent superlattice. Further, we found that crystalline and ligand-originated phonon modes inside each component QD can be independently controlled by asymmetry of the superlattice and by restriction of the interior nanospace, respectively. Taking into account the thermal effects at the finite temperature, we proposed guiding principles for designing efficient and space-saving QD superlattices to develop functional photovoltaic and thermoelectric devices.

Forging property, processing map, and mesoscale microstructural evolution modeling of a Ti-17 alloy with a lamellar (α+β) starting microstructure

NASA Astrophysics Data System (ADS)

Matsumoto, Hiroaki; Naito, Daiki; Miyoshi, Kento; Yamanaka, Kenta; Chiba, Akihiko; Yamabe-Mitarai, Yoko

2017-12-01

This work identifies microstructural conversion mechanisms during hot deformation (at temperatures ranging from 750 °C to 1050 °C and strain rates ranging from 10-3 s-1 to 1 s-1) of a Ti-5Al-2Sn-2Zr-4Mo-4Cr (Ti-17) alloy with a lamellar starting microstructure and establishes constitutive formulae for predicting the microstructural evolution using finite-element analysis. In the α phase, lamellae kinking is the dominant mode in the higher strain rate region and dynamic globularization frequently occurs at higher temperatures. In the β phase, continuous dynamic recrystallization is the dominant mode below the transition temperature, Tβ (880 890 °C). Dynamic recovery tends to be more active at conditions of lower strain rates and higher temperatures. At temperatures above Tβ, continuous dynamic recrystallization of the β phase frequently occurs, especially in the lower strain rate region. A set of constitutive equations modeling the microstructural evolution and processing map characteristic are established by optimizing the experimental data and were later implemented in the DEFORM-3D software package. There is a satisfactory agreement between the experimental and simulated results, indicating that the established series of constitutive models can be used to reliably predict the properties of a Ti-17 alloy after forging in the (α+β) region.

Forging property, processing map, and mesoscale microstructural evolution modeling of a Ti-17 alloy with a lamellar (α+β) starting microstructure

PubMed Central

Matsumoto, Hiroaki; Naito, Daiki; Miyoshi, Kento; Yamanaka, Kenta; Chiba, Akihiko; Yamabe-Mitarai, Yoko

2017-01-01

Abstract This work identifies microstructural conversion mechanisms during hot deformation (at temperatures ranging from 750 °C to 1050 °C and strain rates ranging from 10−3 s−1 to 1 s−1) of a Ti-5Al-2Sn-2Zr-4Mo-4Cr (Ti-17) alloy with a lamellar starting microstructure and establishes constitutive formulae for predicting the microstructural evolution using finite-element analysis. In the α phase, lamellae kinking is the dominant mode in the higher strain rate region and dynamic globularization frequently occurs at higher temperatures. In the β phase, continuous dynamic recrystallization is the dominant mode below the transition temperature, T β (880~890 °C). Dynamic recovery tends to be more active at conditions of lower strain rates and higher temperatures. At temperatures above T β, continuous dynamic recrystallization of the β phase frequently occurs, especially in the lower strain rate region. A set of constitutive equations modeling the microstructural evolution and processing map characteristic are established by optimizing the experimental data and were later implemented in the DEFORM-3D software package. There is a satisfactory agreement between the experimental and simulated results, indicating that the established series of constitutive models can be used to reliably predict the properties of a Ti-17 alloy after forging in the (α+β) region. PMID:29152021

Forging property, processing map, and mesoscale microstructural evolution modeling of a Ti-17 alloy with a lamellar (α+β) starting microstructure.

PubMed

Matsumoto, Hiroaki; Naito, Daiki; Miyoshi, Kento; Yamanaka, Kenta; Chiba, Akihiko; Yamabe-Mitarai, Yoko

2017-01-01

This work identifies microstructural conversion mechanisms during hot deformation (at temperatures ranging from 750 °C to 1050 °C and strain rates ranging from 10 -3  s -1 to 1 s -1 ) of a Ti-5Al-2Sn-2Zr-4Mo-4Cr (Ti-17) alloy with a lamellar starting microstructure and establishes constitutive formulae for predicting the microstructural evolution using finite-element analysis. In the α phase, lamellae kinking is the dominant mode in the higher strain rate region and dynamic globularization frequently occurs at higher temperatures. In the β phase, continuous dynamic recrystallization is the dominant mode below the transition temperature, T β (880~890 °C). Dynamic recovery tends to be more active at conditions of lower strain rates and higher temperatures. At temperatures above T β , continuous dynamic recrystallization of the β phase frequently occurs, especially in the lower strain rate region. A set of constitutive equations modeling the microstructural evolution and processing map characteristic are established by optimizing the experimental data and were later implemented in the DEFORM-3D software package. There is a satisfactory agreement between the experimental and simulated results, indicating that the established series of constitutive models can be used to reliably predict the properties of a Ti-17 alloy after forging in the (α+ β ) region.

Average dynamics of a finite set of coupled phase oscillators

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dima, Germán C., E-mail: gdima@df.uba.ar; Mindlin, Gabriel B.

2014-06-15

We study the solutions of a dynamical system describing the average activity of an infinitely large set of driven coupled excitable units. We compared their topological organization with that reconstructed from the numerical integration of finite sets. In this way, we present a strategy to establish the pertinence of approximating the dynamics of finite sets of coupled nonlinear units by the dynamics of its infinitely large surrogate.

Average dynamics of a finite set of coupled phase oscillators

PubMed Central

Dima, Germán C.; Mindlin, Gabriel B.

2014-01-01

We study the solutions of a dynamical system describing the average activity of an infinitely large set of driven coupled excitable units. We compared their topological organization with that reconstructed from the numerical integration of finite sets. In this way, we present a strategy to establish the pertinence of approximating the dynamics of finite sets of coupled nonlinear units by the dynamics of its infinitely large surrogate. PMID:24985426

Average dynamics of a finite set of coupled phase oscillators.

PubMed

Dima, Germán C; Mindlin, Gabriel B

2014-06-01

We study the solutions of a dynamical system describing the average activity of an infinitely large set of driven coupled excitable units. We compared their topological organization with that reconstructed from the numerical integration of finite sets. In this way, we present a strategy to establish the pertinence of approximating the dynamics of finite sets of coupled nonlinear units by the dynamics of its infinitely large surrogate.

Statistical errors in molecular dynamics averages

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schiferl, S.K.; Wallace, D.C.

1985-11-15

A molecular dynamics calculation produces a time-dependent fluctuating signal whose average is a thermodynamic quantity of interest. The average of the kinetic energy, for example, is proportional to the temperature. A procedure is described for determining when the molecular dynamics system is in equilibrium with respect to a given variable, according to the condition that the mean and the bandwidth of the signal should be sensibly constant in time. Confidence limits for the mean are obtained from an analysis of a finite length of the equilibrium signal. The role of serial correlation in this analysis is discussed. The occurence ofmore » unstable behavior in molecular dynamics data is noted, and a statistical test for a level shift is described.« less

Correlated Debye model for atomic motions in metal nanocrystals

NASA Astrophysics Data System (ADS)

Scardi, P.; Flor, A.

2018-05-01

The Correlated Debye model for the mean square relative displacement of atoms in near-neighbour coordination shells has been extended to include the effect of finite crystal size. This correctly explains the increase in Debye-Waller coefficient observed for metal nanocrystals. A good match with Molecular Dynamics simulations of Pd nanocrystals is obtained if, in addition to the phonon confinement effect of the finite domain size, proper consideration is also given to the static disorder component caused by the undercoordination of surface atoms. The new model, which addresses the analysis of the Pair Distribution Function and powder diffraction data collected at different temperatures, was preliminarily tested on recently published experimental data on nanocrystalline Pt powders.

An update on the BQCD Hybrid Monte Carlo program

NASA Astrophysics Data System (ADS)

Haar, Taylor Ryan; Nakamura, Yoshifumi; Stüben, Hinnerk

2018-03-01

We present an update of BQCD, our Hybrid Monte Carlo program for simulating lattice QCD. BQCD is one of the main production codes of the QCDSF collaboration and is used by CSSM and in some Japanese finite temperature and finite density projects. Since the first publication of the code at Lattice 2010 the program has been extended in various ways. New features of the code include: dynamical QED, action modification in order to compute matrix elements by using Feynman-Hellman theory, more trace measurements (like Tr(D-n) for K, cSW and chemical potential reweighting), a more flexible integration scheme, polynomial filtering, term-splitting for RHMC, and a portable implementation of performance critical parts employing SIMD.

An adaptive approach to the physical annealing strategy for simulated annealing

NASA Astrophysics Data System (ADS)

Hasegawa, M.

2013-02-01

A new and reasonable method for adaptive implementation of simulated annealing (SA) is studied on two types of random traveling salesman problems. The idea is based on the previous finding on the search characteristics of the threshold algorithms, that is, the primary role of the relaxation dynamics in their finite-time optimization process. It is shown that the effective temperature for optimization can be predicted from the system's behavior analogous to the stabilization phenomenon occurring in the heating process starting from a quenched solution. The subsequent slow cooling near the predicted point draws out the inherent optimizing ability of finite-time SA in more straightforward manner than the conventional adaptive approach.

Dynamic stiffness of chemically and physically ageing rubber vibration isolators in the audible frequency range: Part 2—waveguide solution

NASA Astrophysics Data System (ADS)

Kari, Leif

2017-09-01

The dynamic stiffness of a chemically and physically ageing rubber vibration isolator in the audible frequency range is modelled as a function of ageing temperature, ageing time, actual temperature, time, frequency and isolator dimension. In particular, the dynamic stiffness for an axially symmetric, homogeneously aged rubber vibration isolator is derived by waveguides where the eigenmodes given by the dispersion relation for an infinite cylinder satisfying traction free radial surface boundary condition are matched to satisfy the displacement boundary conditions at the lateral surface ends of the finite rubber cylinder. The constitutive equations are derived in a companion paper (Part 1). The dynamic stiffness is calculated over the whole audible frequency range 20-20,000 Hz at several physical ageing times for a temperature history starting at thermodynamic equilibrium at +25°C and exposed by a sudden temperature step down to -60°C and at several chemical ageing times at temperature +25°C with simultaneous molecular network scission and reformation. The dynamic stiffness results are displaying a strong frequency dependence at a short physical ageing time, showing stiffness magnitude peaks and troughs, and a strong physical ageing time dependence, showing a large stiffness magnitude increase with the increased physical ageing time, while the peaks and troughs are smoothed out. Likewise, stiffness magnitude peaks and troughs are frequency-shifted with increased chemical ageing time. The developed model is possible to apply for dynamic stiffness prediction of rubber vibration isolator over a broad audible frequency range under realistic environmental condition of chemical ageing, mainly attributed to oxygen exposure from outside and of physical ageing, primarily perceived at low-temperature steps.

Infinite coherence time of edge spins in finite-length chains

NASA Astrophysics Data System (ADS)

Maceira, Ivo A.; Mila, Frédéric

2018-02-01

Motivated by the recent observation that exponentially long coherence times can be achieved for edge spins in models with strong zero modes, we study the impact of level crossings in finite-length spin chains on the dynamics of the edge spins. Focusing on the X Y spin-1 /2 chain with a transverse or longitudinal magnetic field, two models relevant to understanding recent experimental results on cobalt adatoms, we show that the edge spins can remain coherent for an infinite time even for a finite-length chain if the magnetic field is tuned to a value at which there is a level crossing. Furthermore, we show that the edge spins remain coherent for any initial state for the integrable case of a transverse field because all states have level crossings at the same value of the field, while the coherence time is increasingly large for lower temperatures in the case of a longitudinal field, which is nonintegrable.

Purely hydrodynamic ordering of rotating disks at a finite Reynolds number.

PubMed

Goto, Yusuke; Tanaka, Hajime

2015-01-28

Self-organization of moving objects in hydrodynamic environments has recently attracted considerable attention in connection to natural phenomena and living systems. However, the underlying physical mechanism is much less clear due to the intrinsically nonequilibrium nature, compared with self-organization of thermal systems. Hydrodynamic interactions are believed to play a crucial role in such phenomena. To elucidate the fundamental physical nature of many-body hydrodynamic interactions at a finite Reynolds number, here we study a system of co-rotating hard disks in a two-dimensional viscous fluid at zero temperature. Despite the absence of thermal noise, this system exhibits rich phase behaviours, including a fluid state with diffusive dynamics, a cluster state, a hexatic state, a glassy state, a plastic crystal state and phase demixing. We reveal that these behaviours are induced by the off-axis and many-body nature of nonlinear hydrodynamic interactions and the finite time required for propagating the interactions by momentum diffusion.

Finite Element Modeling and Analysis of Powder Stream in Low Pressure Cold Spray Process

NASA Astrophysics Data System (ADS)

Goyal, Tarun; Walia, Ravinderjit Singh; Sharma, Prince; Sidhu, Tejinder Singh

2016-07-01

Low pressure cold gas dynamic spray (LPCGDS) is a coating process that utilize low pressure gas (5-10 bars instead of 25-30 bars) and the radial injection of powder instead of axial injection with the particle range (1-50 μm). In the LPCGDS process, pressurized compressed gas is accelerated to the critical velocity, which depends on length of the divergent section of nozzle, the propellant gas and particle characteristics, and the diameters ratio of the inlet and outer diameters. This paper presents finite element modeling (FEM) of powder stream in supersonic nozzle wherein adiabatic gas flow and expansion of gas occurs in uniform manner and the same is used to evaluate the resultant temperature and velocity contours during coating process. FEM analyses were performed using commercial finite volume package, ANSYS CFD FLUENT. The results are helpful to predict the characteristics of powder stream at the exit of the supersonic nozzle.

1 / f α noise and generalized diffusion in random Heisenberg spin systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Agarwal, Kartiek; Demler, Eugene; Martin, Ivar

2015-11-01

We study the “flux-noise” spectrum of random-bond quantum Heisenberg spin systems using a real-space renormalization group (RSRG) procedure that accounts for both the renormalization of the system Hamiltonian and of a generic probe that measures the noise. For spin chains, we find that the dynamical structure factor Sq (f ), at finite wave vector q, exhibits a power-law behavior both at high and low frequencies f , with exponents that are connected to one another and to an anomalous dynamical exponent through relations that differ at T = 0 and T =∞. The low-frequency power-law behavior of the structure factormore » is inherited by any generic probe with a finite bandwidth and is of the form 1/f α with 0.5 < α < 1. An analytical calculation of the structure factor, assuming a limiting distribution of the RG flow parameters (spin size, length, bond strength) confirms numerical findings.More generally, we demonstrate that this form of the structure factor, at high temperatures, is a manifestation of anomalous diffusionwhich directly follows from a generalized spin-diffusion propagator.We also argue that 1/f -noise is intimately connected to many-body-localization at finite temperatures. In two dimensions, the RG procedure is less reliable; however, it becomes convergent for quasi-one-dimensional geometries where we find that one-dimensional 1/f α behavior is recovered at low frequencies; the latter configurations are likely representative of paramagnetic spin networks that produce 1/f α noise in SQUIDs.« less

A Finite-Rate-Catalytic Model For Hypersonic Flows Informed By Molecular Dynamics

NASA Astrophysics Data System (ADS)

Schwartzentruber, T. E.; Valentini, P.; Norman, P.; Sorensen, C.

2011-05-01

The implementation of a finite-rate catalytic (FRC) wall boundary condition within a general 3D unstructured CFD solver is described. A set of one-step gas-surface chemical equations and atomistic parameters that deter- mine the reaction rates must be prescribed as input to the model. The chemical rate equations are solved at each wall face in the CFD simulation and result in a net production of species at the wall. In order for a finite- rate gas-surface reaction model to be consistent at equilibrium, it is determined that not all forward and back- ward rates can be specified arbitrarily. Provided that the forward rates for each surface recombination are as- signed, the backward rates must be determined using equilibrium constants that are consistent with the gas- phase chemistry model and thermodynamics. Reactive molecular dynamics (MD) simulations are performed us- ing the ReaxFFSiO potential to investigate oxygen-silica interactions. β-quartz and amorphous SiO2 surfaces are accommodated to a high temperature gas via MD simulation and reach a steady-state surface coverage. In addition to stable surface reconstructions a number of active sites are observed on which recombination occurs. Single collision MD simulations are performed where gas-phase oxygen atoms interact with the most dominant active site. Probabilities of recombination are found to have an exponential trend with gas-surface system temperature. The MD simulations are used to determine the activation energy for Eley-Rideal recombination of oxygen on a specific silica active site which is an important input parameter for the FRC model.

Prediction of the Grain-Microstructure Evolution Within a Friction Stir Welding (FSW) Joint via the Use of the Monte Carlo Simulation Method

NASA Astrophysics Data System (ADS)

Grujicic, M.; Ramaswami, S.; Snipes, J. S.; Avuthu, V.; Galgalikar, R.; Zhang, Z.

2015-09-01

A thermo-mechanical finite element analysis of the friction stir welding (FSW) process is carried out and the evolution of the material state (e.g., temperature, the extent of plastic deformation, etc.) monitored. Subsequently, the finite-element results are used as input to a Monte-Carlo simulation algorithm in order to predict the evolution of the grain microstructure within different weld zones, during the FSW process and the subsequent cooling of the material within the weld to room temperature. To help delineate different weld zones, (a) temperature and deformation fields during the welding process, and during the subsequent cooling, are monitored; and (b) competition between the grain growth (driven by the reduction in the total grain-boundary surface area) and dynamic-recrystallization grain refinement (driven by the replacement of highly deformed material with an effectively "dislocation-free" material) is simulated. The results obtained clearly revealed that different weld zones form as a result of different outcomes of the competition between the grain growth and grain refinement processes.

First-principles calculations of finite temperature Sc and O NMR parameters in Pb(Sc2/3W1/3)O3

NASA Astrophysics Data System (ADS)

Krakauer, Henry; Walter, Eric J.; Ellden, Jeremy; Hoatson, Gina L.; Vold, Robert L.

2012-02-01

Understanding the dynamics of complex relaxor ferroelectrics is important to characterizing their large electromechanical coupling. Preliminary NMR measurements of Sc electric-field-gradients (EFG) in Pb(Sc2/3W1/3)O3 (PSW) show a strong temperature dependence in the range T = 250 - 330 K. To understand this behavior, we use the first-principles GIPAWootnotetextC. J. Pickard and F. Mauri, Phys. Rev. B 63, 245101 (2001); method within the Quantum Espresso (QE) packageootnotetextP. Giannozzi et al., Journal of Physics: Condensed Matter 21, 395502 (2009) to calculate ^45Sc and ^17O chemical-shifts and EFG tensors. To study finite temperature effects, we incorporate the thermal expansion of the lattice and sample thermal disorder, using the phonon degrees of freedom. As in our previous studies of perovksites,ootnotetextD. L. Pechkis, E. J. Walter, and H. Krakauer. J. Chem. Phys. 135, 114507 (2011); ibid. 131, 184511 (2009) we show that the ^17O chemical shifts in PSW also exhibit a linear correlation with the nearest-neighbor B-O bond length.

MSC products for the simulation of tire behavior

NASA Technical Reports Server (NTRS)

Muskivitch, John C.

1995-01-01

The modeling of tires and the simulation of tire behavior are complex problems. The MacNeal-Schwendler Corporation (MSC) has a number of finite element analysis products that can be used to address the complexities of tire modeling and simulation. While there are many similarities between the products, each product has a number of capabilities that uniquely enable it to be used for a specific aspect of tire behavior. This paper discusses the following programs: (1) MSC/NASTRAN - general purpose finite element program for linear and nonlinear static and dynamic analysis; (2) MSC/ADAQUS - nonlinear statics and dynamics finite element program; (3) MSC/PATRAN AFEA (Advanced Finite Element Analysis) - general purpose finite element program with a subset of linear and nonlinear static and dynamic analysis capabilities with an integrated version of MSC/PATRAN for pre- and post-processing; and (4) MSC/DYTRAN - nonlinear explicit transient dynamics finite element program.

Modelling and finite-time stability analysis of psoriasis pathogenesis

NASA Astrophysics Data System (ADS)

Oza, Harshal B.; Pandey, Rakesh; Roper, Daniel; Al-Nuaimi, Yusur; Spurgeon, Sarah K.; Goodfellow, Marc

2017-08-01

A new systems model of psoriasis is presented and analysed from the perspective of control theory. Cytokines are treated as actuators to the plant model that govern the cell population under the reasonable assumption that cytokine dynamics are faster than the cell population dynamics. The analysis of various equilibria is undertaken based on singular perturbation theory. Finite-time stability and stabilisation have been studied in various engineering applications where the principal paradigm uses non-Lipschitz functions of the states. A comprehensive study of the finite-time stability properties of the proposed psoriasis dynamics is carried out. It is demonstrated that the dynamics are finite-time convergent to certain equilibrium points rather than asymptotically or exponentially convergent. This feature of finite-time convergence motivates the development of a modified version of the Michaelis-Menten function, frequently used in biology. This framework is used to model cytokines as fast finite-time actuators.

High Performance Computing Technologies for Modeling the Dynamics and Dispersion of Ice Chunks in the Arctic Ocean

DTIC Science & Technology

2016-08-23

SECURITY CLASSIFICATION OF: Hybrid finite element / finite volume based CaMEL shallow water flow solvers have been successfully extended to study wave...effects on ice floes in a simplified 10 sq-km ocean domain. Our solver combines the merits of both the finite element and finite volume methods and...ES) U.S. Army Research Office P.O. Box 12211 Research Triangle Park, NC 27709-2211 sea ice dynamics, shallow water, finite element , finite volume

Semiclassical theory for liquidlike behavior of the frustrated magnet Ca10Cr7O28

NASA Astrophysics Data System (ADS)

Biswas, Sounak; Damle, Kedar

2018-03-01

We identify the low energy effective Hamiltonian that is expected to describe the low temperature properties of the frustrated magnet Ca10Cr7O28 . Motivated by the fact that this effective Hamiltonian has S =3 /2 effective moments as its degrees of freedom, we use semiclassical spin-wave theory to study the T =0 physics of this effective model and argue that singular spin-wave fluctuations destabilize the spiral order favored by the exchange couplings of this effective Hamiltonian. We also use a combination of classical Monte-Carlo simulations and molecular dynamics, as well as analytical approximations, to study the physics at low, nonzero temperatures. The results of these nonzero temperature calculations capture the liquidlike structure factors observed in the temperature range accessed by recent experiments. Additionally, at still lower temperatures, they predict that a transition to nematic order in the bond energies reflects itself in the spin channel in the form of a crossover to a regime with large but finite correlation length for spiral spin correlations and a corresponding slowing down of spin dynamics.

Dynamical electrical conductivity of graphene.

PubMed

Rani, Luxmi; Singh, Navinder

2017-06-28

For graphene (a Dirac material) it has been theoretically predicted and experimentally observed that DC resistivity is proportional to T 4 when the temperature is much less than Bloch-Grüneisen temperature ([Formula: see text]) and T-linear in the opposite case ([Formula: see text]). Going beyond this case, we investigate the dynamical electrical conductivity in graphene using the powerful method of the memory function formalism. In the zero frequency regime, we obtain the above mentioned behavior which was previously obtained using the Bloch-Boltzmann kinetic equation. In the finite frequency regime, we obtain several new results: (1) the generalized Drude scattering rate, in the zero temperature limit, shows [Formula: see text] behavior at low frequencies ([Formula: see text]) and saturates at higher frequencies. We also observed the Holstein mechanism, however, with different power laws from that in the case of metals; (2) at higher frequencies, [Formula: see text], and higher temperatures [Formula: see text], we observed that the generalized Drude scattering rate is linear in temperature. In addition, several other results are also obtained. With the experimental advancement of this field, these results should be experimentally tested.

Ab initio simulations of the dynamic ion structure factor of warm dense lithium

DOE PAGES

Witte, B. B. L.; Shihab, M.; Glenzer, S. H.; ...

2017-04-06

Here, we present molecular dynamics simulations based on finite-temperature density functional theory that determine self-consistently the dynamic ion structure factor and the electronic form factor in lithium. Our comprehensive data set allows for the calculation of the dispersion relation for collective excitations, the calculation of the sound velocity, and the determination of the ion feature from the total electronic form factor and the ion structure factor. The results are compared with available experimental x-ray and neutron scattering data. Good agreement is found for both the liquid metal and warm dense matter domain. Finally, we study the impact of possible targetmore » inhomogeneities on x-ray scattering spectra.« less

Observations of non-linear plasmon damping in dense plasmas

NASA Astrophysics Data System (ADS)

Witte, B. B. L.; Sperling, P.; French, M.; Recoules, V.; Glenzer, S. H.; Redmer, R.

2018-05-01

We present simulations using finite-temperature density-functional-theory molecular-dynamics to calculate dynamic dielectric properties in warm dense aluminum. The comparison between exchange-correlation functionals in the Perdew, Burke, Ernzerhof approximation, Strongly Constrained and Appropriately Normed Semilocal Density Functional, and Heyd, Scuseria, Ernzerhof (HSE) approximation indicates evident differences in the electron transition energies, dc conductivity, and Lorenz number. The HSE calculations show excellent agreement with x-ray scattering data [Witte et al., Phys. Rev. Lett. 118, 225001 (2017)] as well as dc conductivity and absorption measurements. These findings demonstrate non-Drude behavior of the dynamic conductivity above the Cooper minimum that needs to be taken into account to determine optical properties in the warm dense matter regime.

Ab initio simulations of the dynamic ion structure factor of warm dense lithium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Witte, B. B. L.; Shihab, M.; Glenzer, S. H.

Here, we present molecular dynamics simulations based on finite-temperature density functional theory that determine self-consistently the dynamic ion structure factor and the electronic form factor in lithium. Our comprehensive data set allows for the calculation of the dispersion relation for collective excitations, the calculation of the sound velocity, and the determination of the ion feature from the total electronic form factor and the ion structure factor. The results are compared with available experimental x-ray and neutron scattering data. Good agreement is found for both the liquid metal and warm dense matter domain. Finally, we study the impact of possible targetmore » inhomogeneities on x-ray scattering spectra.« less

Flowfield-Dependent Mixed Explicit-Implicit (FDMEL) Algorithm for Computational Fluid Dynamics

NASA Technical Reports Server (NTRS)

Garcia, S. M.; Chung, T. J.

1997-01-01

Despite significant achievements in computational fluid dynamics, there still remain many fluid flow phenomena not well understood. For example, the prediction of temperature distributions is inaccurate when temperature gradients are high, particularly in shock wave turbulent boundary layer interactions close to the wall. Complexities of fluid flow phenomena include transition to turbulence, relaminarization separated flows, transition between viscous and inviscid incompressible and compressible flows, among others, in all speed regimes. The purpose of this paper is to introduce a new approach, called the Flowfield-Dependent Mixed Explicit-Implicit (FDMEI) method, in an attempt to resolve these difficult issues in Computational Fluid Dynamics (CFD). In this process, a total of six implicitness parameters characteristic of the current flowfield are introduced. They are calculated from the current flowfield or changes of Mach numbers, Reynolds numbers, Peclet numbers, and Damkoehler numbers (if reacting) at each nodal point and time step. This implies that every nodal point or element is provided with different or unique numerical scheme according to their current flowfield situations, whether compressible, incompressible, viscous, inviscid, laminar, turbulent, reacting, or nonreacting. In this procedure, discontinuities or fluctuations of an variables between adjacent nodal points are determined accurately. If these implicitness parameters are fixed to certain numbers instead of being calculated from the flowfield information, then practically all currently available schemes of finite differences or finite elements arise as special cases. Some benchmark problems to be presented in this paper will show the validity, accuracy, and efficiency of the proposed methodology.

Critical scaling of the mutual information in two-dimensional disordered Ising models

NASA Astrophysics Data System (ADS)

Sriluckshmy, P. V.; Mandal, Ipsita

2018-04-01

Rényi mutual information, computed from second Rényi entropies, can identify classical phase transitions from their finite-size scaling at critical points. We apply this technique to examine the presence or absence of finite temperature phase transitions in various two-dimensional models on a square lattice, which are extensions of the conventional Ising model by adding a quenched disorder. When the quenched disorder causes the nearest neighbor bonds to be both ferromagnetic and antiferromagnetic, (a) a spin glass phase exists only at zero temperature, and (b) a ferromagnetic phase exists at a finite temperature when the antiferromagnetic bond distributions are sufficiently dilute. Furthermore, finite temperature paramagnetic-ferromagnetic transitions can also occur when the disordered bonds involve only ferromagnetic couplings of random strengths. In our numerical simulations, the ‘zero temperature only’ phase transitions are identified when there is no consistent finite-size scaling of the Rényi mutual information curves, while for finite temperature critical points, the curves can identify the critical temperature T c by their crossings at T c and 2 Tc .

Irreversible opinion spreading on scale-free networks

NASA Astrophysics Data System (ADS)

Candia, Julián

2007-02-01

We study the dynamical and critical behavior of a model for irreversible opinion spreading on Barabási-Albert (BA) scale-free networks by performing extensive Monte Carlo simulations. The opinion spreading within an inhomogeneous society is investigated by means of the magnetic Eden model, a nonequilibrium kinetic model for the growth of binary mixtures in contact with a thermal bath. The deposition dynamics, which is studied as a function of the degree of the occupied sites, shows evidence for the leading role played by hubs in the growth process. Systems of finite size grow either ordered or disordered, depending on the temperature. By means of standard finite-size scaling procedures, the effective order-disorder phase transitions are found to persist in the thermodynamic limit. This critical behavior, however, is absent in related equilibrium spin systems such as the Ising model on BA scale-free networks, which in the thermodynamic limit only displays a ferromagnetic phase. The dependence of these results on the degree exponent is also discussed for the case of uncorrelated scale-free networks.

Extension to linear dynamics for hybrid stress finite element formulation based on additional displacements

NASA Astrophysics Data System (ADS)

Sumihara, K.

Based upon legitimate variational principles, one microscopic-macroscopic finite element formulation for linear dynamics is presented by Hybrid Stress Finite Element Method. The microscopic application of Geometric Perturbation introduced by Pian and the introduction of infinitesimal limit core element (Baby Element) have been consistently combined according to the flexible and inherent interpretation of the legitimate variational principles initially originated by Pian and Tong. The conceptual development based upon Hybrid Finite Element Method is extended to linear dynamics with the introduction of physically meaningful higher modes.

Conjugate Heat Transfer Analyses on the Manifold for Ramjet Fuel Injectors

NASA Technical Reports Server (NTRS)

Wang, Xiao-Yen J.

2006-01-01

Three-dimensional conjugate heat transfer analyses on the manifold located upstream of the ramjet fuel injector are performed using CFdesign, a finite-element computational fluid dynamics (CFD) software. The flow field of the hot fuel (JP-7) flowing through the manifold is simulated and the wall temperature of the manifold is computed. The three-dimensional numerical results of the fuel temperature are compared with those obtained using a one-dimensional analysis based on empirical equations, and they showed a good agreement. The numerical results revealed that it takes around 30 to 40 sec to reach the equilibrium where the fuel temperature has dropped about 3 F from the inlet to the exit of the manifold.

Magic angle spinning NMR below 6 K with a computational fluid dynamics analysis of fluid flow and temperature gradients

NASA Astrophysics Data System (ADS)

Sesti, Erika L.; Alaniva, Nicholas; Rand, Peter W.; Choi, Eric J.; Albert, Brice J.; Saliba, Edward P.; Scott, Faith J.; Barnes, Alexander B.

2018-01-01

We report magic angle spinning (MAS) up to 8.5 kHz with a sample temperature below 6 K using liquid helium as a variable temperature fluid. Cross polarization 13C NMR spectra exhibit exquisite sensitivity with a single transient. Remarkably, 1H saturation recovery experiments show a 1H T1 of 21 s with MAS below 6 K in the presence of trityl radicals in a glassy matrix. Leveraging the thermal spin polarization available at 4.2 K versus 298 K should result in 71 times higher signal intensity. Taking the 1H longitudinal relaxation into account, signal averaging times are therefore predicted to be expedited by a factor of >500. Computer assisted design (CAD) and finite element analysis were employed in both the design and diagnostic stages of this cryogenic MAS technology development. Computational fluid dynamics (CFD) models describing temperature gradients and fluid flow are presented. The CFD models bearing and drive gas maintained at 100 K, while a colder helium variable temperature fluid stream cools the center of a zirconia rotor. Results from the CFD were used to optimize the helium exhaust path and determine the sample temperature. This novel cryogenic experimental platform will be integrated with pulsed dynamic nuclear polarization and electron decoupling to interrogate biomolecular structure within intact human cells.

Numerical Simulation of Two-Fluid Mingling Using the Particle Finite Element Method with Applications to Magmatic and Volcanic Processes

NASA Astrophysics Data System (ADS)

de Mier, M.; Costa, F.; Idelsohn, S.

2008-12-01

Many magmatic and volcanic processes (e.g., magma differentiation, mingling, transport in the volcanic conduit) are controlled by the physical properties and flow styles of high-temperature silicate melts. Such processes can be experimentally investigated using analog systems and scaling methods, but it is difficult to find the suitable material and it is generally not possible to quantitatively extrapolate the results to the natural system. An alternative means of studying fluid dynamics in volcanic systems is with numerical models. We have chosen the Particle Finite Element Method (PFEM), which is based on a Delaunay mesh that moves with the fluid velocity, the Navier-Stokes equations in Lagrangian formulation, and linear elements for velocity, pressure, and temperature. Remeshing is performed when the grid becomes too distorted [E. Oñate et al., 2004. The Particle Finite Element Method: An Overview. Int. J. Comput. Meth. 1, 267-307]. The method is ideal for tracking material interfaces between different fluids or media. Methods based on Eulerian reference frames need special techniques, such as level-set or volume-of-fluid, to capture the interface position, and these techniques add a significant numerical diffusion at the interface. We have performed a series of two-dimensional simulations of a classical problem of fluid dynamics in magmatic and volcanic systems: intrusion of a basaltic melt in a silica-rich magma reservoir. We have used realistic physical properties and equations of state for the silicate melts (e.g., temperature, viscosity, and density) and tracked the changes in the system for geologically relevant time scales (up to 100 years). The problem is modeled by the low-Mach-number equations derived from an asymptotic analysis of the compressible Navier-Stokes equations that removes shock waves from the flow but allows however large variations of density due to temperature variations. Non-constant viscosity and volume changes are taken into account in the momentum conservation equation through the full shear-stress tensor. The implications of different magma intrusion rates, volumes, and times will be discussed in the context of mafic-silicic magma mixing and eruption triggers.

Stochastic gain in finite populations

NASA Astrophysics Data System (ADS)

Röhl, Torsten; Traulsen, Arne; Claussen, Jens Christian; Schuster, Heinz Georg

2008-08-01

Flexible learning rates can lead to increased payoffs under the influence of noise. In a previous paper [Traulsen , Phys. Rev. Lett. 93, 028701 (2004)], we have demonstrated this effect based on a replicator dynamics model which is subject to external noise. Here, we utilize recent advances on finite population dynamics and their connection to the replicator equation to extend our findings and demonstrate the stochastic gain effect in finite population systems. Finite population dynamics is inherently stochastic, depending on the population size and the intensity of selection, which measures the balance between the deterministic and the stochastic parts of the dynamics. This internal noise can be exploited by a population using an appropriate microscopic update process, even if learning rates are constant.

Dynamics and thermodynamics of polymer glasses.

PubMed

Cangialosi, D

2014-04-16

The fate of matter when decreasing the temperature at constant pressure is that of passing from gas to liquid and, subsequently, from liquid to crystal. However, a class of materials can exist in an amorphous phase below the melting temperature. On cooling such materials, a glass is formed; that is, a material with the rigidity of a solid but exhibiting no long-range order. The study of the thermodynamics and dynamics of glass-forming systems is the subject of continuous research. Within the wide variety of glass formers, an important sub-class is represented by glass forming polymers. The presence of chain connectivity and, in some cases, conformational disorder are unfavourable factors from the point of view of crystallization. Furthermore, many of them, such as amorphous thermoplastics, thermosets and rubbers, are widely employed in many applications. In this review, the peculiarities of the thermodynamics and dynamics of glass-forming polymers are discussed, with particular emphasis on those topics currently the subject of debate. In particular, the following aspects will be reviewed in the present work: (i) the connection between the pronounced slowing down of glassy dynamics on cooling towards the glass transition temperature (Tg) and the thermodynamics; and, (ii) the fate of the dynamics and thermodynamics below Tg. Both aspects are reviewed in light of the possible presence of a singularity at a finite temperature with diverging relaxation time and zero configurational entropy. In this context, the specificity of glass-forming polymers is emphasized.

Intrinsic autocorrelation time of picoseconds for thermal noise in water.

PubMed

Zhu, Zhi; Sheng, Nan; Wan, Rongzheng; Fang, Haiping

2014-10-02

Whether thermal noise is colored or white is of fundamental importance. In conventional theory, thermal noise is usually treated as white noise so that there are no directional transportations in the asymmetrical systems without external inputs, since only the colored fluctuations with appropriate autocorrelation time length can lead to directional transportations in the asymmetrical systems. Here, on the basis of molecular dynamics simulations, we show that the autocorrelation time length of thermal noise in water is ~10 ps at room temperature, which indicates that thermal noise is not white in the molecular scale while thermal noise can be reasonably assumed as white in macro- and meso-scale systems. The autocorrelation time length of thermal noise is intrinsic, since the value is almost unchanged for different temperature coupling methods. Interestingly, the autocorrelation time of thermal noise is correlated with the lifetime of hydrogen bonds, suggesting that the finite autocorrelation time length of thermal noise mainly comes from the finite lifetime of the interactions between neighboring water molecules.

Parallel algorithm for multiscale atomistic/continuum simulations using LAMMPS

NASA Astrophysics Data System (ADS)

Pavia, F.; Curtin, W. A.

2015-07-01

Deformation and fracture processes in engineering materials often require simultaneous descriptions over a range of length and time scales, with each scale using a different computational technique. Here we present a high-performance parallel 3D computing framework for executing large multiscale studies that couple an atomic domain, modeled using molecular dynamics and a continuum domain, modeled using explicit finite elements. We use the robust Coupled Atomistic/Discrete-Dislocation (CADD) displacement-coupling method, but without the transfer of dislocations between atoms and continuum. The main purpose of the work is to provide a multiscale implementation within an existing large-scale parallel molecular dynamics code (LAMMPS) that enables use of all the tools associated with this popular open-source code, while extending CADD-type coupling to 3D. Validation of the implementation includes the demonstration of (i) stability in finite-temperature dynamics using Langevin dynamics, (ii) elimination of wave reflections due to large dynamic events occurring in the MD region and (iii) the absence of spurious forces acting on dislocations due to the MD/FE coupling, for dislocations further than 10 Å from the coupling boundary. A first non-trivial example application of dislocation glide and bowing around obstacles is shown, for dislocation lengths of ∼50 nm using fewer than 1 000 000 atoms but reproducing results of extremely large atomistic simulations at much lower computational cost.

Phonon response of some heavy Fermion systems in dynamic limit

NASA Astrophysics Data System (ADS)

Sahoo, Jitendra; Shadangi, Namita; Nayak, Pratibindhya

2017-05-01

The phonon excitation spectrum of some Heavy Fermion (HF) systems in the presence of electron-phonon interaction is studied in the dynamic limit (ω≠0). The renormalized excitation phonon frequencies (ω˜ = ω/ω0) are evaluated through Periodic Anderson Model (PAM) in the presence of electron-phonon interaction using Zubarev-type double time temperature-dependent Green function. The calculated renormalized phonon energy is analyzed through the plots of (ω˜ = ω/ω0) against temperature for different system parameters like effective coupling strength ‘g’ and the position of f-level ‘d’. The observed behavior is analyzed and found to agree with the general features of HF systems found in experiments. Further, it is observed that in finite but small q-values the propagating phonons harden and change to localized peaks.

Dynamic Fracture of Concrete. Part 1

DTIC Science & Technology

1990-02-14

unnotched) by Mindess and the Charpy type impact tests by Shah. In both cases, dynamic finite element modeling with the adjusted constitutive equavm for the...Mindess and the Charpy type impact tests by Shah. In both cases, dynamic finite element modeling with the adjusted constitutive equations for the...Modeling Shah’s Charpy Impact Tests ................ 190 Figure 7.20 Specimen Configuration and Finite Element Model for Concrete and Mortar Beam Impact

Molecular dynamics simulations of diffusion and clustering along critical isotherms of medium-chain n-alkanes.

PubMed

Mutoru, J W; Smith, W; O'Hern, C S; Firoozabadi, A

2013-01-14

Understanding the transport properties of molecular fluids in the critical region is important for a number of industrial and natural systems. In the literature, there are conflicting reports on the behavior of the self diffusion coefficient D(s) in the critical region of single-component molecular systems. For example, D(s) could decrease to zero, reach a maximum, or remain unchanged and finite at the critical point. Moreover, there is no molecular-scale understanding of the behavior of diffusion coefficients in molecular fluids in the critical regime. We perform extensive molecular dynamics simulations in the critical region of single-component fluids composed of medium-chain n-alkanes-n-pentane, n-decane, and n-dodecane-that interact via anisotropic united-atom potentials. For each system, we calculate D(s), and average molecular cluster sizes κ(cl) and numbers N(cl) at various cluster lifetimes τ, as a function of density ρ in the range 0.2ρ(c) ≤ ρ ≤ 2.0ρ(c) at the critical temperature T(c). We find that D(s) decreases with increasing ρ but remains finite at the critical point. Moreover, for any given τ < 1.2 × 10(-12) s, κ(cl) increases with increasing ρ but is also finite at the critical point.

Stopping dynamics of ions passing through correlated honeycomb clusters

NASA Astrophysics Data System (ADS)

Balzer, Karsten; Schlünzen, Niclas; Bonitz, Michael

2016-12-01

A combined nonequilibrium Green functions-Ehrenfest dynamics approach is developed that allows for a time-dependent study of the energy loss of a charged particle penetrating a strongly correlated system at zero and finite temperatures. Numerical results are presented for finite inhomogeneous two-dimensional Fermi-Hubbard models, where the many-electron dynamics in the target are treated fully quantum mechanically and the motion of the projectile is treated classically. The simulations are based on the solution of the two-time Dyson (Keldysh-Kadanoff-Baym) equations using the second-order Born, third-order, and T -matrix approximations of the self-energy. As application, we consider protons and helium nuclei with a kinetic energy between 1 and 500 keV/u passing through planar fragments of the two-dimensional honeycomb lattice and, in particular, examine the influence of electron-electron correlations on the energy exchange between projectile and electron system. We investigate the time dependence of the projectile's kinetic energy (stopping power), the electron density, the double occupancy, and the photoemission spectrum. Finally, we show that, for a suitable choice of the Hubbard model parameters, the results for the stopping power are in fair agreement with ab initio simulations for particle irradiation of single-layer graphene.

Matching-pursuit/split-operator-Fourier-transform computations of thermal correlation functions.

PubMed

Chen, Xin; Wu, Yinghua; Batista, Victor S

2005-02-08

A rigorous and practical methodology for evaluating thermal-equilibrium density matrices, finite-temperature time-dependent expectation values, and time-correlation functions is described. The method involves an extension of the matching-pursuit/split-operator-Fourier-transform method to the solution of the Bloch equation via imaginary-time propagation of the density matrix and the evaluation of Heisenberg time-evolution operators through real-time propagation in dynamically adaptive coherent-state representations.

An Embedded Statistical Method for Coupling Molecular Dynamics and Finite Element Analyses

NASA Technical Reports Server (NTRS)

Saether, E.; Glaessgen, E.H.; Yamakov, V.

2008-01-01

The coupling of molecular dynamics (MD) simulations with finite element methods (FEM) yields computationally efficient models that link fundamental material processes at the atomistic level with continuum field responses at higher length scales. The theoretical challenge involves developing a seamless connection along an interface between two inherently different simulation frameworks. Various specialized methods have been developed to solve particular classes of problems. Many of these methods link the kinematics of individual MD atoms with FEM nodes at their common interface, necessarily requiring that the finite element mesh be refined to atomic resolution. Some of these coupling approaches also require simulations to be carried out at 0 K and restrict modeling to two-dimensional material domains due to difficulties in simulating full three-dimensional material processes. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the standard boundary value problem used to define a coupled domain. The method replaces a direct linkage of individual MD atoms and finite element (FE) nodes with a statistical averaging of atomistic displacements in local atomic volumes associated with each FE node in an interface region. The FEM and MD computational systems are effectively independent and communicate only through an iterative update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM). ESCM provides an enhanced coupling methodology that is inherently applicable to three-dimensional domains, avoids discretization of the continuum model to atomic scale resolution, and permits finite temperature states to be applied.

A New Concurrent Multiscale Methodology for Coupling Molecular Dynamics and Finite Element Analyses

NASA Technical Reports Server (NTRS)

Yamakov, Vesselin; Saether, Erik; Glaessgen, Edward H/.

2008-01-01

The coupling of molecular dynamics (MD) simulations with finite element methods (FEM) yields computationally efficient models that link fundamental material processes at the atomistic level with continuum field responses at higher length scales. The theoretical challenge involves developing a seamless connection along an interface between two inherently different simulation frameworks. Various specialized methods have been developed to solve particular classes of problems. Many of these methods link the kinematics of individual MD atoms with FEM nodes at their common interface, necessarily requiring that the finite element mesh be refined to atomic resolution. Some of these coupling approaches also require simulations to be carried out at 0 K and restrict modeling to two-dimensional material domains due to difficulties in simulating full three-dimensional material processes. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the standard boundary value problem used to define a coupled domain. The method replaces a direct linkage of individual MD atoms and finite element (FE) nodes with a statistical averaging of atomistic displacements in local atomic volumes associated with each FE node in an interface region. The FEM and MD computational systems are effectively independent and communicate only through an iterative update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM). ESCM provides an enhanced coupling methodology that is inherently applicable to three-dimensional domains, avoids discretization of the continuum model to atomic scale resolution, and permits finite temperature states to be applied.

Dynamic responses of graphite/epoxy laminated beam to impact of elastic spheres

NASA Technical Reports Server (NTRS)

Sun, C. T.; Wang, T.

1982-01-01

Wave propagation in 90/45/90/-45/902s and 0/45/0/-45/02s laminates of a graphite/epoxy composite due to impact of a steel ball was investigated experimentally and also by using a high order beam finite element. Dynamic strain responses at several locations were obtained using strain gages. The finite element program which incorporated statically determined contact laws was employed to calculate the contact force history as well as the target beam dynamic deformation. The comparison of the finite element solutions with the experimental data indicated that the static contact laws for loading and unloading (developed under this grant) are adequate for the dynamic impact analysis. It was found that for the 0/45/0/-45/02s laminate which has a much larger longitudinal bending rigidity, the use of beam finite elements is not suitable and plate finite element should be used instead.

The dynamics of discrete-time computation, with application to recurrent neural networks and finite state machine extraction.

PubMed

Casey, M

1996-08-15

Recurrent neural networks (RNNs) can learn to perform finite state computations. It is shown that an RNN performing a finite state computation must organize its state space to mimic the states in the minimal deterministic finite state machine that can perform that computation, and a precise description of the attractor structure of such systems is given. This knowledge effectively predicts activation space dynamics, which allows one to understand RNN computation dynamics in spite of complexity in activation dynamics. This theory provides a theoretical framework for understanding finite state machine (FSM) extraction techniques and can be used to improve training methods for RNNs performing FSM computations. This provides an example of a successful approach to understanding a general class of complex systems that has not been explicitly designed, e.g., systems that have evolved or learned their internal structure.

Bonding and structure in dense multi-component molecular mixtures

DOE PAGES

Meyer, Edmund R.; Ticknor, Christopher; Bethkenhagen, Mandy; ...

2015-10-30

We have performed finite-temperature density functional theory molecular dynamics simulations on dense methane, ammonia, and water mixtures (CH 4:NH 3:H 2O) for various compositions and temperatures (2000 K ≤ T ≤ 10000 K) that span a set of possible conditions in the interiors of ice-giant exoplanets. The equation-of-state, pair distribution functions, and bond autocorrelation functions (BACF) were used to probe the structure and dynamics of these complex fluids. In particular, an improvement to the choice of the cutoff in the BACF was developed that allowed analysis refinements for density and temperature effects. We note the relative changes in the naturemore » of these systems engendered by variations in the concentration ratios. As a result, a basic tenet emerges from all these comparisons that varying the relative amounts of the three heavy components (C,N,O) can effect considerable changes in the nature of the fluid and may in turn have ramifications for the structure and composition of various planetary layers.« less

Bypassing the malfunction junction in warm dense matter simulations

NASA Astrophysics Data System (ADS)

Cangi, Attila; Pribram-Jones, Aurora

2015-03-01

Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature and high-density conditions. The state-of-the-art approach to model electrons and ions under those conditions is density functional theory molecular dynamics, but this method's computational cost skyrockets as temperatures and densities increase. We propose finite-temperature potential functional theory as an in-principle-exact alternative that suffers no such drawback. In analogy to the zero-temperature theory developed previously, we derive an orbital-free free energy approximation through a coupling-constant formalism. Our density approximation and its associated free energy approximation demonstrate the method's accuracy and efficiency. A.C. has been partially supported by NSF Grant CHE-1112442. A.P.J. is supported by DOE Grant DE-FG02-97ER25308.

Dynamic Properties of Human Tympanic Membrane Based on Frequency-Temperature Superposition

PubMed Central

Zhang, Xiangming; Gan, Rong Z.

2012-01-01

The human tympanic membrane (TM) transfers sound in the ear canal into the mechanical vibration of the ossicles in the middle ear. The dynamic properties of TM directly affect the middle ear transfer function. The static or quasi-static mechanical properties of TM were reported in the literature, but the dynamic properties of TM over the auditory frequency range are very limited. In this paper, a new method was developed to measure the dynamic properties of human TM using the Dynamic-Mechanical Analyzer (DMA). The test was conducted at the frequency range of 1 to 40 Hz at three different temperatures: 5°, 25° and 37°C. The frequency-temperature superposition was applied to extend the testing frequency range to a much higher level (at least 3800 Hz). The generalized linear solid model was employed to describe the constitutive relation of the TM. The storage modulus E’ and the loss modulus E” were obtained from 11 specimens. The mean storage modulus was 15.1 MPa at 1 Hz and 27.6 MPa at 3800 Hz. The mean loss modulus was 0.28 MPa at 1 Hz and 4.1 MPa at 3800 Hz. The results show that the frequency-temperature superposition is a feasible approach to study the dynamic properties of the ear soft tissues. The dynamic properties of human TM obtained in this study provide a better description of the damping behavior of ear tissues. The properties can be transferred into the finite element (FE) model of the human ear to replace the Rayleigh type damping. The data reported here contribute to the biomechanics of the middle ear and improve the accuracy of the FE model for the human ear. PMID:22820983

Improved finite element methodology for integrated thermal structural analysis

NASA Technical Reports Server (NTRS)

Dechaumphai, P.; Thornton, E. A.

1982-01-01

An integrated thermal-structural finite element approach for efficient coupling of thermal and structural analysis is presented. New thermal finite elements which yield exact nodal and element temperatures for one dimensional linear steady state heat transfer problems are developed. A nodeless variable formulation is used to establish improved thermal finite elements for one dimensional nonlinear transient and two dimensional linear transient heat transfer problems. The thermal finite elements provide detailed temperature distributions without using additional element nodes and permit a common discretization with lower order congruent structural finite elements. The accuracy of the integrated approach is evaluated by comparisons with analytical solutions and conventional finite element thermal structural analyses for a number of academic and more realistic problems. Results indicate that the approach provides a significant improvement in the accuracy and efficiency of thermal stress analysis for structures with complex temperature distributions.

Electric control of emergent magnonic spin current and dynamic multiferroicity in magnetic insulators at finite temperatures

NASA Astrophysics Data System (ADS)

Wang, Xi-guang; Chotorlishvili, L.; Guo, Guang-hua; Berakdar, J.

2018-04-01

Conversion of thermal energy into magnonic spin currents and/or effective electric polarization promises new device functionalities. A versatile approach is presented here for generating and controlling open circuit magnonic spin currents and an effective multiferroicity at a uniform temperature with the aid of spatially inhomogeneous, external, static electric fields. This field applied to a ferromagnetic insulator with a Dzyaloshinskii-Moriya type coupling changes locally the magnon dispersion and modifies the density of thermally excited magnons in a region of the scale of the field inhomogeneity. The resulting gradient in the magnon density can be viewed as a gradient in the effective magnon temperature. This effective thermal gradient together with local magnon dispersion result in an open-circuit, electric field controlled magnonic spin current. In fact, for a moderate variation in the external electric field the predicted magnonic spin current is on the scale of the spin (Seebeck) current generated by a comparable external temperature gradient. Analytical methods supported by full-fledge numerics confirm that both, a finite temperature and an inhomogeneous electric field are necessary for this emergent non-equilibrium phenomena. The proposal can be integrated in magnonic and multiferroic circuits, for instance to convert heat into electrically controlled pure spin current using for example nanopatterning, without the need to generate large thermal gradients on the nanoscale.

The Master Equation for Two-Level Accelerated Systems at Finite Temperature

NASA Astrophysics Data System (ADS)

Tomazelli, J. L.; Cunha, R. O.

2016-10-01

In this work, we study the behaviour of two weakly coupled quantum systems, described by a separable density operator; one of them is a single oscillator, representing a microscopic system, while the other is a set of oscillators which perform the role of a reservoir in thermal equilibrium. From the Liouville-Von Neumann equation for the reduced density operator, we devise the master equation that governs the evolution of the microscopic system, incorporating the effects of temperature via Thermofield Dynamics formalism by suitably redefining the vacuum of the macroscopic system. As applications, we initially investigate the behaviour of a Fermi oscillator in the presence of a heat bath consisting of a set of Fermi oscillators and that of an atomic two-level system interacting with a scalar radiation field, considered as a reservoir, by constructing the corresponding master equation which governs the time evolution of both sub-systems at finite temperature. Finally, we calculate the energy variation rates for the atom and the field, as well as the atomic population levels, both in the inertial case and at constant proper acceleration, considering the two-level system as a prototype of an Unruh detector, for admissible couplings of the radiation field.

Finite BRST-BFV transformations for dynamical systems with second-class constraints

NASA Astrophysics Data System (ADS)

Batalin, Igor A.; Lavrov, Peter M.; Tyutin, Igor V.

2015-06-01

We study finite field-dependent BRST-BFV transformations for dynamical systems with first- and second-class constraints within the generalized Hamiltonian formalism. We find explicitly their Jacobians and the form of a solution to the compensation equation necessary for generating an arbitrary finite change of gauge-fixing functionals in the path integral.

Nonlinear dynamics of planetary gears using analytical and finite element models

NASA Astrophysics Data System (ADS)

Ambarisha, Vijaya Kumar; Parker, Robert G.

2007-05-01

Vibration-induced gear noise and dynamic loads remain key concerns in many transmission applications that use planetary gears. Tooth separations at large vibrations introduce nonlinearity in geared systems. The present work examines the complex, nonlinear dynamic behavior of spur planetary gears using two models: (i) a lumped-parameter model, and (ii) a finite element model. The two-dimensional (2D) lumped-parameter model represents the gears as lumped inertias, the gear meshes as nonlinear springs with tooth contact loss and periodically varying stiffness due to changing tooth contact conditions, and the supports as linear springs. The 2D finite element model is developed from a unique finite element-contact analysis solver specialized for gear dynamics. Mesh stiffness variation excitation, corner contact, and gear tooth contact loss are all intrinsically considered in the finite element analysis. The dynamics of planetary gears show a rich spectrum of nonlinear phenomena. Nonlinear jumps, chaotic motions, and period-doubling bifurcations occur when the mesh frequency or any of its higher harmonics are near a natural frequency of the system. Responses from the dynamic analysis using analytical and finite element models are successfully compared qualitatively and quantitatively. These comparisons validate the effectiveness of the lumped-parameter model to simulate the dynamics of planetary gears. Mesh phasing rules to suppress rotational and translational vibrations in planetary gears are valid even when nonlinearity from tooth contact loss occurs. These mesh phasing rules, however, are not valid in the chaotic and period-doubling regions.

A comparative study on dynamic stiffness in typical finite element model and multi-body model of C6-C7 cervical spine segment.

PubMed

Wang, Yawei; Wang, Lizhen; Du, Chengfei; Mo, Zhongjun; Fan, Yubo

2016-06-01

In contrast to numerous researches on static or quasi-static stiffness of cervical spine segments, very few investigations on their dynamic stiffness were published. Currently, scale factors and estimated coefficients were usually used in multi-body models for including viscoelastic properties and damping effects, meanwhile viscoelastic properties of some tissues were unavailable for establishing finite element models. Because dynamic stiffness of cervical spine segments in these models were difficult to validate because of lacking in experimental data, we tried to gain some insights on current modeling methods through studying dynamic stiffness differences between these models. A finite element model and a multi-body model of C6-C7 segment were developed through using available material data and typical modeling technologies. These two models were validated with quasi-static response data of the C6-C7 cervical spine segment. Dynamic stiffness differences were investigated through controlling motions of C6 vertebrae at different rates and then comparing their reaction forces or moments. Validation results showed that both the finite element model and the multi-body model could generate reasonable responses under quasi-static loads, but the finite element segment model exhibited more nonlinear characters. Dynamic response investigations indicated that dynamic stiffness of this finite element model might be underestimated because of the absence of dynamic stiffen effect and damping effects of annulus fibrous, while representation of these effects also need to be improved in current multi-body model. Copyright © 2015 John Wiley & Sons, Ltd. Copyright © 2015 John Wiley & Sons, Ltd.

Dynamical spin accumulation in large-spin magnetic molecules

NASA Astrophysics Data System (ADS)

Płomińska, Anna; Weymann, Ireneusz; Misiorny, Maciej

2018-01-01

The frequency-dependent transport through a nanodevice containing a large-spin magnetic molecule is studied theoretically in the Kondo regime. Specifically, the effect of magnetic anisotropy on dynamical spin accumulation is of primary interest. Such accumulation arises due to finite components of frequency-dependent conductance that are off diagonal in spin. Here, employing the Kubo formalism and the numerical renormalization group method, we demonstrate that the dynamical transport properties strongly depend on the relative orientation of spin moments in electrodes of the device, as well as on intrinsic parameters of the molecule. In particular, the effect of dynamical spin accumulation is found to be greatly affected by the type of magnetic anisotropy exhibited by the molecule, and it develops for frequencies corresponding to the Kondo temperature. For the parallel magnetic configuration of the device, the presence of dynamical spin accumulation is conditioned by the interplay of ferromagnetic-lead-induced exchange field and the Kondo correlations.

Incorporating Decoherence in the Dynamic Disorder Model of Organic Semiconductors

NASA Astrophysics Data System (ADS)

Si, Wei; Yao, Yao; Wu, Chang-Qin

2014-03-01

The transport phenomena in crystalline organic semiconductors, such as pentacene, have drawn much attention recently, where the electron-phonon interaction plays a crucial role. An important advance is the dynamic disorder model proposed by Troisi et. al., which is successful in determining the carrier mobility and explaining the optical conductivity measurements. In this work, we aim to incorporate the decoherence effects in the dynamic disorder model, which is essential for the self-consistent description of the carrier dynamics. The method is based on the energy-based decoherence correction widely used in the surface hopping algorithm. The resulting dynamics shows a diffusion process of wave packets with finite localization length, which scales with the decoherence time. In addition, the calculated mobility decreases with increasing temperature. Thus the method could describe a band-like transport based on localized states, which is the type of transport anticipated in these materials.

Freezing Temperatures, Ice Nanotubes Structures, and Proton Ordering of TIP4P/ICE Water inside Single Wall Carbon Nanotubes.

PubMed

Pugliese, P; Conde, M M; Rovere, M; Gallo, P

2017-11-16

A very recent experimental paper importantly and unexpectedly showed that water in carbon nanotubes is already in the solid ordered phase at the temperature where bulk water boils. The water models used so far in literature for molecular dynamics simulations in carbon nanotubes show freezing temperatures lower than the experiments. We present here results from molecular dynamics simulations of water inside single walled carbon nanotubes using an extremely realistic model for both liquid and icy water, the TIP4P/ICE. The water behavior inside nanotubes of different diameters has been studied upon cooling along the isobars at ambient pressure starting from temperatures where water is in a liquid state. We studied the liquid/solid transition, and we observed freezing temperatures higher than in bulk water and that depend on the diameter of the nanotube. The maximum freezing temperature found is 390 K, which is in remarkable agreement with the recent experimental measurements. We have also analyzed the ice structure called "ice nanotube" that water forms inside the single walled carbon nanotubes when it freezes. The ice forms observed are in agreement with previous results obtained with different water models. A novel finding, a partial proton ordering, is evidenced in our ice nanotubes at finite temperature.

Airflow and temperature distribution inside the maxillary sinus: a computational fluid dynamics simulation.

PubMed

Zang, Hongrui; Liu, Yingxi; Han, Demin; Zhang, Luo; Wang, Tong; Sun, Xiuzhen; Li, Lifeng

2012-06-01

The airflow velocity and flux in maxillary sinuses were much lower than those in the nasal cavity, and the temperature in maxillary sinuses was much higher than the temperature in the middle meatus. With the increase of maximum diameter of the ostium, the above indices changed little. The purpose of the paper was to investigate, first, the flow and temperature distribution inside normal maxillary sinus in inspiration, and second, flow and temperature alteration with the increase of maximum ostium diameter. Three-dimensional models with nasal cavities and bilateral maxillary sinuses were constructed for computational fluid dynamics analysis. Virtual surgeries were implemented for the maxillary ostium, the maximum diameters of which were 8, 10, 12, and 15 mm, respectively. The finite volume method was used for numerical simulation. The indices of velocity, pressure, vector, and temperature were processed and compared between models. The airflow velocity in maxillary sinuses (average velocity 0.062 m/s) was much lower than that in the middle meatus (average velocity 3.26 m/s). With the increase of ostium diameter, airflow characteristics distributed in the maxillary sinuses changed little. The normal temperature in the maxillary sinus remained almost constant at 34°C and changed little with the increase of ostium diameter.

Coupled Vortex-Lattice Flight Dynamic Model with Aeroelastic Finite-Element Model of Flexible Wing Transport Aircraft with Variable Camber Continuous Trailing Edge Flap for Drag Reduction

NASA Technical Reports Server (NTRS)

Nguyen, Nhan; Ting, Eric; Nguyen, Daniel; Dao, Tung; Trinh, Khanh

2013-01-01

This paper presents a coupled vortex-lattice flight dynamic model with an aeroelastic finite-element model to predict dynamic characteristics of a flexible wing transport aircraft. The aircraft model is based on NASA Generic Transport Model (GTM) with representative mass and stiffness properties to achieve a wing tip deflection about twice that of a conventional transport aircraft (10% versus 5%). This flexible wing transport aircraft is referred to as an Elastically Shaped Aircraft Concept (ESAC) which is equipped with a Variable Camber Continuous Trailing Edge Flap (VCCTEF) system for active wing shaping control for drag reduction. A vortex-lattice aerodynamic model of the ESAC is developed and is coupled with an aeroelastic finite-element model via an automated geometry modeler. This coupled model is used to compute static and dynamic aeroelastic solutions. The deflection information from the finite-element model and the vortex-lattice model is used to compute unsteady contributions to the aerodynamic force and moment coefficients. A coupled aeroelastic-longitudinal flight dynamic model is developed by coupling the finite-element model with the rigid-body flight dynamic model of the GTM.

Edge Singularities and Quasilong-Range Order in Nonequilibrium Steady States.

PubMed

De Nardis, Jacopo; Panfil, Miłosz

2018-05-25

The singularities of the dynamical response function are one of the most remarkable effects in many-body interacting systems. However in one dimension these divergences only exist strictly at zero temperature, making their observation very difficult in most cold atomic experimental settings. Moreover the presence of a finite temperature destroys another feature of one-dimensional quantum liquids: the real space quasilong-range order in which the spatial correlation functions exhibit power-law decay. We consider a nonequilibrium protocol where two interacting Bose gases are prepared either at different temperatures or chemical potentials and then joined. We show that the nonequilibrium steady state emerging at large times around the junction displays edge singularities in the response function and quasilong-range order.

Dynamic stimulation of quantum coherence in systems of lattice bosons.

PubMed

Robertson, Andrew; Galitski, Victor M; Refael, Gil

2011-04-22

Thermal fluctuations tend to destroy long-range phase correlations. Consequently, bosons in a lattice will undergo a transition from a phase-coherent superfluid as the temperature rises. Contrary to common intuition, however, we show that nonequilibrium driving can be used to reverse this thermal decoherence. This is possible because the energy distribution at equilibrium is rarely optimal for the manifestation of a given quantum property. We demonstrate this in the Bose-Hubbard model by calculating the nonequilibrium spatial correlation function with periodic driving. We show that the nonequilibrium phase boundary between coherent and incoherent states at finite bath temperatures can be made qualitatively identical to the familiar zero-temperature phase diagram, and we discuss the experimental manifestation of this phenomenon in cold atoms.

Edge Singularities and Quasilong-Range Order in Nonequilibrium Steady States

NASA Astrophysics Data System (ADS)

De Nardis, Jacopo; Panfil, Miłosz

2018-05-01

The singularities of the dynamical response function are one of the most remarkable effects in many-body interacting systems. However in one dimension these divergences only exist strictly at zero temperature, making their observation very difficult in most cold atomic experimental settings. Moreover the presence of a finite temperature destroys another feature of one-dimensional quantum liquids: the real space quasilong-range order in which the spatial correlation functions exhibit power-law decay. We consider a nonequilibrium protocol where two interacting Bose gases are prepared either at different temperatures or chemical potentials and then joined. We show that the nonequilibrium steady state emerging at large times around the junction displays edge singularities in the response function and quasilong-range order.

Electronic part of the optical correlation function at finite temperature: the S-matrix expansion

NASA Astrophysics Data System (ADS)

Tavares, M.; Marques, G. E.; Tejedor, C.

1998-12-01

We present an extension to finite temperature of the Mahan-Nozières-De Dominicis framework to obtain the electronic part of the current-current correlation function. Its Fourier transform gives the absorption and emission spectra of doped low-dimensional semiconductors. We show the meaning of the new finite-temperature contributions characterizing the electronic part.

Metal viscoplasticity with two-temperature thermodynamics and two dislocation densities

NASA Astrophysics Data System (ADS)

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.

Importance of many-body dispersion and temperature effects on gas-phase gold cluster (meta)stability

NASA Astrophysics Data System (ADS)

Goldsmith, Bryan R.; Gruene, Philipp; Lyon, Jonathan T.; Rayner, David M.; Fielicke, André; Scheffler, Matthias; Ghiringhelli, Luca M.

Gold clusters in the gas phase exhibit many structural isomers that are shown to intercovert frequently, even at room temperature. We performed ab initio replica-exchange molecular dynamics (REMD) calculations on gold clusters (of sizes 5-14 atoms) to identify metastable states and their relative populations at finite temperature, as well as to examine the importance of temperature and van der Waals (vdW) on their isomer energetic ordering. Free energies of the gold cluster isomers are optimally estimated using the Multistate Bennett Acceptance Ratio. The distribution of bond coordination numbers and radius of gyration are used to address the challenge of discriminating isomers along their dynamical trajectories. Dispersion effects are important for stabilizing three-dimensional structures relative to planar structures and brings isomer energetic predictions to closer quantitative agreement compared with RPA@PBE calculations. We find that higher temperatures typically stabilize metastable three-dimensional structures relative to planar/quasiplanar structures. Computed IR spectra of low free energy Au9, Au10, and Au12 isomers are in agreement with experimental spectra obtained by far-IR multiple photon dissociation in a molecular beam at 100 K.

Dynamical electrical conductivity of graphene

NASA Astrophysics Data System (ADS)

Rani, Luxmi; Singh, Navinder

2017-06-01

For graphene (a Dirac material) it has been theoretically predicted and experimentally observed that DC resistivity is proportional to T 4 when the temperature is much less than Bloch-Grüneisen temperature ({{ \\Theta }\\text{BG}} ) and T-linear in the opposite case (T\\gg {{ \\Theta }\\text{BG}} ). Going beyond this case, we investigate the dynamical electrical conductivity in graphene using the powerful method of the memory function formalism. In the zero frequency regime, we obtain the above mentioned behavior which was previously obtained using the Bloch-Boltzmann kinetic equation. In the finite frequency regime, we obtain several new results: (1) the generalized Drude scattering rate, in the zero temperature limit, shows {ω4} behavior at low frequencies (ω \\ll {{k}\\text{B}}{{ \\Theta }\\text{BG}}/\\hbar ) and saturates at higher frequencies. We also observed the Holstein mechanism, however, with different power laws from that in the case of metals; (2) at higher frequencies, ω \\gg {{k}\\text{B}}{{ \\Theta }\\text{BG}}/\\hbar , and higher temperatures T\\gg {{ \\Theta }\\text{BG}} , we observed that the generalized Drude scattering rate is linear in temperature. In addition, several other results are also obtained. With the experimental advancement of this field, these results should be experimentally tested.

Gradient corrections to the exchange-correlation free energy

DOE PAGES

Sjostrom, Travis; Daligault, Jerome

2014-10-07

We develop the first-order gradient correction to the exchange-correlation free energy of the homogeneous electron gas for use in finite-temperature density functional calculations. Based on this, we propose and implement a simple temperature-dependent extension for functionals beyond the local density approximation. These finite-temperature functionals show improvement over zero-temperature functionals, as compared to path-integral Monte Carlo calculations for deuterium equations of state, and perform without computational cost increase compared to zero-temperature functionals and so should be used for finite-temperature calculations. Furthermore, while the present functionals are valid at all temperatures including zero, non-negligible difference with zero-temperature functionals begins at temperatures abovemore » 10 000 K.« less

A simple, stable, and accurate linear tetrahedral finite element for transient, nearly, and fully incompressible solid dynamics: A dynamic variational multiscale approach [A simple, stable, and accurate tetrahedral finite element for transient, nearly incompressible, linear and nonlinear elasticity: A dynamic variational multiscale approach

DOE PAGES

Scovazzi, Guglielmo; Carnes, Brian; Zeng, Xianyi; ...

2015-11-12

Here, we propose a new approach for the stabilization of linear tetrahedral finite elements in the case of nearly incompressible transient solid dynamics computations. Our method is based on a mixed formulation, in which the momentum equation is complemented by a rate equation for the evolution of the pressure field, approximated with piece-wise linear, continuous finite element functions. The pressure equation is stabilized to prevent spurious pressure oscillations in computations. Incidentally, it is also shown that many stabilized methods previously developed for the static case do not generalize easily to transient dynamics. Extensive tests in the context of linear andmore » nonlinear elasticity are used to corroborate the claim that the proposed method is robust, stable, and accurate.« less

A simple, stable, and accurate linear tetrahedral finite element for transient, nearly, and fully incompressible solid dynamics: A dynamic variational multiscale approach [A simple, stable, and accurate tetrahedral finite element for transient, nearly incompressible, linear and nonlinear elasticity: A dynamic variational multiscale approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Scovazzi, Guglielmo; Carnes, Brian; Zeng, Xianyi

Here, we propose a new approach for the stabilization of linear tetrahedral finite elements in the case of nearly incompressible transient solid dynamics computations. Our method is based on a mixed formulation, in which the momentum equation is complemented by a rate equation for the evolution of the pressure field, approximated with piece-wise linear, continuous finite element functions. The pressure equation is stabilized to prevent spurious pressure oscillations in computations. Incidentally, it is also shown that many stabilized methods previously developed for the static case do not generalize easily to transient dynamics. Extensive tests in the context of linear andmore » nonlinear elasticity are used to corroborate the claim that the proposed method is robust, stable, and accurate.« less

Asymptotic entanglement dynamics phase diagrams for two electromagnetic field modes in a cavity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Drumond, R. C.; Institute for Quantum Optics and Quantum Information, Austrian Academy of Sciences, Boltzmanngasse 3, Vienna; Souza, L. A. M.

We investigate theoretically an open dynamics for two modes of electromagnetic field inside a microwave cavity. The dynamics is Markovian and determined by two types of reservoirs: the ''natural'' reservoirs due to dissipation and temperature of the cavity, and an engineered one, provided by a stream of atoms passing trough the cavity, as devised by Pielawa et al. [Phys. Rev. Lett. 98, 240401 (2007)]. We found that, depending on the reservoir parameters, the system can have distinct ''phases'' for the asymptotic entanglement dynamics: it can disentangle at finite time or it can have persistent entanglement for large times, with themore » transition between them characterized by the possibility of asymptotical disentanglement. Incidentally, we also discuss the effects of dissipation on the scheme proposed in the above reference for generation of entangled states.« less

Effective equilibrium picture in the x y model with exponentially correlated noise

NASA Astrophysics Data System (ADS)

Paoluzzi, Matteo; Marconi, Umberto Marini Bettolo; Maggi, Claudio

2018-02-01

We study the effect of exponentially correlated noise on the x y model in the limit of small correlation time, discussing the order-disorder transition in the mean field and the topological transition in two dimensions. We map the steady states of the nonequilibrium dynamics into an effective equilibrium theory. In the mean field, the critical temperature increases with the noise correlation time τ , indicating that memory effects promote ordering. This finding is confirmed by numerical simulations. The topological transition temperature in two dimensions remains untouched. However, finite-size effects induce a crossover in the vortices proliferation that is confirmed by numerical simulations.

A numerical study of transition control by periodic suction-blowing

NASA Technical Reports Server (NTRS)

Biringen, Sedat

1987-01-01

The applicability of active control of transition by periodic suction-blowing is investigated via direct numerical simulations of the Navier-Stokes equations. The time-evolution of finite-amplitude disturbances in plane channel flow is compared in detail with and without control. The analysis indicates that, for relatively small three dimensional amplitudes, a two dimensional control effectively reduces disturbance growth rates even for linearly unstable Reynolds numbers. After the flow goes through secondary instability, three dimensional control seems necessary to stabilize the flow. An investigation of the temperature field suggests that passive temperature contamination is operative to reflect the flow dynamics during transition.

Effective equilibrium picture in the xy model with exponentially correlated noise.

PubMed

Paoluzzi, Matteo; Marconi, Umberto Marini Bettolo; Maggi, Claudio

2018-02-01

We study the effect of exponentially correlated noise on the xy model in the limit of small correlation time, discussing the order-disorder transition in the mean field and the topological transition in two dimensions. We map the steady states of the nonequilibrium dynamics into an effective equilibrium theory. In the mean field, the critical temperature increases with the noise correlation time τ, indicating that memory effects promote ordering. This finding is confirmed by numerical simulations. The topological transition temperature in two dimensions remains untouched. However, finite-size effects induce a crossover in the vortices proliferation that is confirmed by numerical simulations.

The Effect of Spray Initial Conditions on Heat Release and Emissions in LDI CFD Calculations

NASA Technical Reports Server (NTRS)

Iannetti, Anthony C.; Liu, Nan-Suey; Davoudzadeh, Farhad

2008-01-01

The mass and velocity distribution of liquid spray has a primary effect on the combustion heat release process. This heat release process then affects emissions like nitrogen oxides (NOx) and carbon monoxide (CO). Computational Fluid Dynamics gives the engineer insight into these processes, but various setup options exist (number of droplet groups, and initial droplet temperature) for spray initial conditions. This paper studies these spray initial condition options using the National Combustion Code (NCC) on a single swirler lean direct injection (LDI) flame tube. Using laminar finite rate chemistry, comparisons are made against experimental data for velocity measurements, temperature, and emissions (NOx, CO).

Fast switching of bistable magnetic nanowires through collective spin reversal

NASA Astrophysics Data System (ADS)

Vindigni, Alessandro; Rettori, Angelo; Bogani, Lapo; Caneschi, Andrea; Gatteschi, Dante; Sessoli, Roberta; Novak, Miguel A.

2005-08-01

The use of magnetic nanowires as memory units is made possible by the exponential divergence of the characteristic time for magnetization reversal at low temperature, but the slow relaxation makes the manipulation of the frozen magnetic states difficult. We suggest that finite-size segments can show a fast switching if collective reversal of the spins is taken into account. This mechanism gives rise at low temperatures to a scaling law for the dynamic susceptibility that has been experimentally observed for the dilute molecular chain Co(hfac)2NitPhOMe. These results suggest a possible way of engineering nanowires for fast switching of the magnetization.

Application of the Finite Element Method to Rotary Wing Aeroelasticity

NASA Technical Reports Server (NTRS)

Straub, F. K.; Friedmann, P. P.

1982-01-01

A finite element method for the spatial discretization of the dynamic equations of equilibrium governing rotary-wing aeroelastic problems is presented. Formulation of the finite element equations is based on weighted Galerkin residuals. This Galerkin finite element method reduces algebraic manipulative labor significantly, when compared to the application of the global Galerkin method in similar problems. The coupled flap-lag aeroelastic stability boundaries of hingeless helicopter rotor blades in hover are calculated. The linearized dynamic equations are reduced to the standard eigenvalue problem from which the aeroelastic stability boundaries are obtained. The convergence properties of the Galerkin finite element method are studied numerically by refining the discretization process. Results indicate that four or five elements suffice to capture the dynamics of the blade with the same accuracy as the global Galerkin method.

Three-loop hard-thermal-loop perturbation theory thermodynamics at finite temperature and finite baryonic and isospin chemical potential

NASA Astrophysics Data System (ADS)

Andersen, Jens O.; Haque, Najmul; Mustafa, Munshi G.; Strickland, Michael

2016-03-01

In a previous paper [N. Haque et al., J. High Energy Phys. 05 (2014) 27], we calculated the three-loop thermodynamic potential of QCD at finite temperature T and quark chemical potentials μq using the hard-thermal-loop perturbation theory (HTLpt) reorganization of finite temperature and density QCD. The result allows us to study the thermodynamics of QCD at finite temperature and finite baryon, strangeness, and isospin chemical potentials μB, μS, and μI. We calculate the pressure at nonzero μB and μI with μS=0 , and the energy density, the entropy density, the trace anomaly, and the speed of sound at nonzero μI with μB=μS=0 . The second- and fourth-order isospin susceptibilities are calculated at μB=μS=μI=0 . Our results can be directly compared to lattice QCD without Taylor expansions around μq=0 since QCD has no sign problem at μB=μS=0 and finite isospin chemical potential μI.

Dynamic characterization, monitoring and control of rotating flexible beam-mass structures via piezo-embedded techniques

NASA Technical Reports Server (NTRS)

Lai, Steven H.-Y.

1992-01-01

A variational principle and a finite element discretization technique were used to derive the dynamic equations for a high speed rotating flexible beam-mass system embedded with piezo-electric materials. The dynamic equation thus obtained allows the development of finite element models which accommodate both the original structural element and the piezoelectric element. The solutions of finite element models provide system dynamics needed to design a sensing system. The characterization of gyroscopic effect and damping capacity of smart rotating devices are addressed. Several simulation examples are presented to validate the analytical solution.

A constitutive model accounting for strain ageing effects on work-hardening. Application to a C-Mn steel

NASA Astrophysics Data System (ADS)

Ren, Sicong; Mazière, Matthieu; Forest, Samuel; Morgeneyer, Thilo F.; Rousselier, Gilles

2017-12-01

One of the most successful models for describing the Portevin-Le Chatelier effect in engineering applications is the Kubin-Estrin-McCormick model (KEMC). In the present work, the influence of dynamic strain ageing on dynamic recovery due to dislocation annihilation is introduced in order to improve the KEMC model. This modification accounts for additional strain hardening rate due to limited dislocation annihilation by the diffusion of solute atoms and dislocation pinning at low strain rate and/or high temperature. The parameters associated with this novel formulation are identified based on tensile tests for a C-Mn steel at seven temperatures ranging from 20 °C to 350 °C. The validity of the model and the improvement compared to existing models are tested using 2D and 3D finite element simulations of the Portevin-Le Chatelier effect in tension.

Brownian motion of a circle swimmer in a harmonic trap

NASA Astrophysics Data System (ADS)

Jahanshahi, Soudeh; Löwen, Hartmut; ten Hagen, Borge

2017-02-01

We study the dynamics of a Brownian circle swimmer with a time-dependent self-propulsion velocity in an external temporally varying harmonic potential. For several situations, the noise-free swimming paths, the noise-averaged mean trajectories, and the mean-square displacements are calculated analytically or by computer simulation. Based on our results, we discuss optimal swimming strategies in order to explore a maximum spatial range around the trap center. In particular, we find a resonance situation for the maximum escape distance as a function of the various frequencies in the system. Moreover, the influence of the Brownian noise is analyzed by comparing noise-free trajectories at zero temperature with the corresponding noise-averaged trajectories at finite temperature. The latter reveal various complex self-similar spiral or rosette-like patterns. Our predictions can be tested in experiments on artificial and biological microswimmers under dynamical external confinement.

Density-matrix renormalization group method for the conductance of one-dimensional correlated systems using the Kubo formula

NASA Astrophysics Data System (ADS)

Bischoff, Jan-Moritz; Jeckelmann, Eric

2017-11-01

We improve the density-matrix renormalization group (DMRG) evaluation of the Kubo formula for the zero-temperature linear conductance of one-dimensional correlated systems. The dynamical DMRG is used to compute the linear response of a finite system to an applied ac source-drain voltage; then the low-frequency finite-system response is extrapolated to the thermodynamic limit to obtain the dc conductance of an infinite system. The method is demonstrated on the one-dimensional spinless fermion model at half filling. Our method is able to replicate several predictions of the Luttinger liquid theory such as the renormalization of the conductance in a homogeneous conductor, the universal effects of a single barrier, and the resonant tunneling through a double barrier.

Thermodynamic theory of intrinsic finite size effects in PbTiO3 nanocrystals. II. Dielectric and piezoelectric properties

NASA Astrophysics Data System (ADS)

Akdogan, E. K.; Safari, A.

2007-03-01

We compute the intrinsic dielectric and piezoelectric properties of single domain, mechanically free, and surface charge compensated PbTiO3 nanocrystals (n-Pt) with no depolarization fields, undergoing a finite size induced first order tetragonal→cubic ferrodistortive phase transition. By using a Landau-Devonshire type free energy functional, in which Landau coefficients are a function of nanoparticle size, we demonstrate substantial deviations from bulk properties in the range <150 nm. We find a decrease in dielectric susceptibility at the transition temperature with decreasing particle size, which we verify to be in conformity with predictions of lattice dynamics considerations. We also find an anomalous increase in piezocharge coefficients near ˜15 nm , the critical size for n-Pt.

Multiphysics elastodynamic finite element analysis of space debris deorbit stability and efficiency by electrodynamic tethers

NASA Astrophysics Data System (ADS)

Li, Gangqiang; Zhu, Zheng H.; Ruel, Stephane; Meguid, S. A.

2017-08-01

This paper developed a new multiphysics finite element method for the elastodynamic analysis of space debris deorbit by a bare flexible electrodynamic tether. Orbital motion limited theory and dynamics of flexible electrodynamic tethers are discretized by the finite element method, where the motional electric field is variant along the tether and coupled with tether deflection and motion. Accordingly, the electrical current and potential bias profiles of tether are solved together with the tether dynamics by the nodal position finite element method. The newly proposed multiphysics finite element method is applied to analyze the deorbit dynamics of space debris by electrodynamic tethers with a two-stage energy control strategy to ensure an efficient and stable deorbit process. Numerical simulations are conducted to study the coupled effect between the motional electric field and the tether dynamics. The results reveal that the coupling effect has a significant influence on the tether stability and the deorbit performance. It cannot be ignored when the libration and deflection of the tether are significant.

The Arrow of Time In a Universe with a Positive Cosmological Constant Λ

NASA Astrophysics Data System (ADS)

Mersini-Houghton, Laura

There is a mounting evidence that our universe is propelled into an accelerated expansion driven by Dark Energy. The simplest form of Dark Energy is a cosmological constant Λ, which is woven into the fabric of spacetime. For this reason it is often referred to as vacuum energy. It has the "strange" property of maintaining a constant energy density despite the expanding volume of the universe. Universes whose energy ismade of Λ posses an event horizon with and eternally finite constant temperature and entropy, and are known as DeSitter geometries. Since the entropy of DeSitter spaces remains a finite constant, then the meaning of a thermodynamic arrow of time becomes unclear. Here we explore the consequences of a fundamental cosmological constant Λ for our universe. We show that when the gravitational entropy of a pure DeSitter state ultimately dominates over the matter entropy, then the thermodynamic arrow of time in our universe may reverse in scales of order a Hubble time. We find that due to the dynamics of gravity and entanglement with other domain, a finite size system such as a DeSitter patch with horizon size H 0 -1 has a finite lifetime ∆t. This phenomenon arises from the dynamic gravitational instabilities that develop during a DeSitter epoch and turn catastrophic. A reversed arrow of time is in disagreementwith observations. Thus we explore the possibilities that: Nature may not favor a fundamental Λ, or else general relativity may be modified in the infrared regime when Λ dominates the expansion of the Universe.

Effect of the lattice dynamics on the electronic structure of paramagnetic NiO within the disordered local moment picture

NASA Astrophysics Data System (ADS)

Mozafari, Elham; Alling, Björn; Belov, Maxim P.; Abrikosov, Igor A.

2018-01-01

Using the disordered local moments approach in combination with the ab initio molecular dynamics method, we simulate the behavior of a paramagnetic phase of NiO at finite temperatures to investigate the effect of magnetic disorder, thermal expansion, and lattice vibrations on its electronic structure. In addition, we study its lattice dynamics. We verify the reliability of our theoretical scheme via comparison of our results with available experiment and earlier theoretical studies carried out within static approximations. We present the phonon dispersion relations for the paramagnetic rock-salt (B1) phase of NiO and demonstrate that it is dynamically stable. We observe that including the magnetic disorder to simulate the paramagnetic phase has a small yet visible effect on the band gap. The amplitude of the local magnetic moment of Ni ions from our calculations for both antiferromagnetic and paramagnetic phases agree well with other theoretical and experimental values. We demonstrate that the increase of temperature up to 1000 K does not affect the electronic structure strongly. Taking into account the lattice vibrations and thermal expansion at higher temperatures have a major impact on the electronic structure, reducing the band gap from ˜3.5 eV at 600 K to ˜2.5 eV at 2000 K. We conclude that static lattice approximations can be safely employed in simulations of the paramagnetic state of NiO up to relatively high temperatures (˜1000 K), but as we get closer to the melting temperature vibrational effects become quite large and therefore should be included in the calculations.

Toric-boson model: Toward a topological quantum memory at finite temperature

NASA Astrophysics Data System (ADS)

Hamma, Alioscia; Castelnovo, Claudio; Chamon, Claudio

2009-06-01

We discuss the existence of stable topological quantum memory at finite temperature. At stake here is the fundamental question of whether it is, in principle, possible to store quantum information for macroscopic times without the intervention from the external world, that is, without error correction. We study the toric code in two dimensions with an additional bosonic field that couples to the defects, in the presence of a generic environment at finite temperature: the toric-boson model. Although the coupling constants for the bare model are not finite in the thermodynamic limit, the model has a finite spectrum. We show that in the topological phase, there is a finite temperature below which open strings are confined and therefore the lifetime of the memory can be made arbitrarily (polynomially) long in system size. The interaction with the bosonic field yields a long-range attractive force between the end points of open strings but leaves closed strings and topological order intact.

Application of the time-temperature superposition principle to the mechanical characterization of elastomeric adhesives for crash simulation purposes

NASA Astrophysics Data System (ADS)

Rauh, A.; Hinterhölzl, R.; Drechsler, K.

2012-05-01

In the automotive industry, finite element simulation is widely used to ensure crashworthiness. Mechanical material data over wide strain rate and temperature ranges are required as a basis. This work proposes a method reducing the cost of mechanical material characterization by using the time-temperature superposition principle on elastomeric adhesives. The method is based on the time and temperature interdependence which is characteristic for mechanical properties of polymers. Based on the assumption that polymers behave similarly at high strain rates and at low temperatures, a temperature-dominated test program is suggested, which can be used to deduce strain rate dependent material behavior at different reference temperatures. The temperature shift factor is found by means of dynamic mechanical analysis according to the WLF-equation, named after Williams, Landel and Ferry. The principle is applied to the viscoelastic properties as well as to the failure properties of the polymer. The applicability is validated with high strain rate tests.

An Evaluation of High Temperature Airframe Seals for Advanced Hypersonic Vehicles

NASA Technical Reports Server (NTRS)

DeMange, Jeffrey J.; Dunlap, Patrick H.; Steinetz, Bruce M.; Drlik, Gary J.

2007-01-01

High temperature seals are required for advanced hypersonic airframe applications. In this study, both spring tube thermal barriers and innovative wafer seal systems were evaluated under relevant hypersonic test conditions (temperatures, pressures, etc.) via high temperature compression testing and room temperature flow assessments. Thermal barriers composed of a Rene 41 spring tube filled with Saffil insulation and overbraided with a Nextel 312 sheath showed acceptable performance at 1500 F in both short term and longer term compression testing. Nextel 440 thermal barriers with Rene 41 spring tubes and Saffil insulation demonstrated good compression performance up to 1750 F. A silicon nitride wafer seal/compression spring system displayed excellent load performance at temperatures as high as 2200 F and exhibited room temperature leakage values that were only 1/3 those for the spring tube rope seals. For all seal candidates evaluated, no significant degradation in leakage resistance was noted after high temperature compression testing. In addition to these tests, a superalloy seal suitable for dynamic seal applications was optimized through finite element techniques.

Numerical simulation of transient temperature profiles for canned apple puree in semi-rigid aluminum based packaging during pasteurization.

PubMed

Shafiekhani, Soraya; Zamindar, Nafiseh; Hojatoleslami, Mohammad; Toghraie, Davood

2016-06-01

Pasteurization of canned apple puree was simulated for a 3-D geometry in a semi-rigid aluminum based container which was heated from all sides at 378 K. The computational fluid dynamics code Ansys Fluent 14.0 was used and the governing equations for energy, momentum, and continuity were computed using a finite volume method. The food model was assumed to have temperature-dependent properties. To validate the simulation, the apple puree was pasteurized in a water cascading retort. The effect of the mesh structures was studied for the temperature profiles during thermal processing. The experimental temperature in the slowest heating zone in the container was compared with the temperature predicted by the model and the difference was not significant. The study also investigated the impact of head space (water-vapor) on heat transfer.

Structural assessment of a Space Station solar dynamic heat receiver thermal energy storage canister

NASA Technical Reports Server (NTRS)

Tong, M. T.; Kerslake, T. W.; Thompson, R. L.

1988-01-01

This paper assesses the structural performance of a Space Station thermal energy storage (TES) canister subject to orbital solar flux variation and engine cold start-up operating conditions. The impact of working fluid temperature and salt-void distribution on the canister structure are assessed. Both analytical and experimental studies were conducted to determine the temperature distribution of the canister. Subsequent finite-element structural analyses of the canister were performed using both analytically and experimentally obtained temperatures. The Arrhenius creep law was incorporated into the procedure, using secondary creep data for the canister material, Haynes-188 alloy. The predicted cyclic creep strain accumulations at the hot spot were used to assess the structural performance of the canister. In addition, the structural performance of the canister based on the analytically-determined temperature was compared with that based on the experimentally-measured temperature data.

Structural assessment of a space station solar dynamic heat receiver thermal energy storage canister

NASA Technical Reports Server (NTRS)

Thompson, R. L.; Kerslake, T. W.; Tong, M. T.

1988-01-01

The structural performance of a space station thermal energy storage (TES) canister subject to orbital solar flux variation and engine cold start up operating conditions was assessed. The impact of working fluid temperature and salt-void distribution on the canister structure are assessed. Both analytical and experimental studies were conducted to determine the temperature distribution of the canister. Subsequent finite element structural analyses of the canister were performed using both analytically and experimentally obtained temperatures. The Arrhenius creep law was incorporated into the procedure, using secondary creep data for the canister material, Haynes 188 alloy. The predicted cyclic creep strain accumulations at the hot spot were used to assess the structural performance of the canister. In addition, the structural performance of the canister based on the analytically determined temperature was compared with that based on the experimentally measured temperature data.

Transient analysis of 1D inhomogeneous media by dynamic inhomogeneous finite element method

NASA Astrophysics Data System (ADS)

Yang, Zailin; Wang, Yao; Hei, Baoping

2013-12-01

The dynamic inhomogeneous finite element method is studied for use in the transient analysis of onedimensional inhomogeneous media. The general formula of the inhomogeneous consistent mass matrix is established based on the shape function. In order to research the advantages of this method, it is compared with the general finite element method. A linear bar element is chosen for the discretization tests of material parameters with two fictitious distributions. And, a numerical example is solved to observe the differences in the results between these two methods. Some characteristics of the dynamic inhomogeneous finite element method that demonstrate its advantages are obtained through comparison with the general finite element method. It is found that the method can be used to solve elastic wave motion problems with a large element scale and a large number of iteration steps.

Distributed finite-time containment control for double-integrator multiagent systems.

PubMed

Wang, Xiangyu; Li, Shihua; Shi, Peng

2014-09-01

In this paper, the distributed finite-time containment control problem for double-integrator multiagent systems with multiple leaders and external disturbances is discussed. In the presence of multiple dynamic leaders, by utilizing the homogeneous control technique, a distributed finite-time observer is developed for the followers to estimate the weighted average of the leaders' velocities at first. Then, based on the estimates and the generalized adding a power integrator approach, distributed finite-time containment control algorithms are designed to guarantee that the states of the followers converge to the dynamic convex hull spanned by those of the leaders in finite time. Moreover, as a special case of multiple dynamic leaders with zero velocities, the proposed containment control algorithms also work for the case of multiple stationary leaders without using the distributed observer. Simulations demonstrate the effectiveness of the proposed control algorithms.

Temperature and magnetic-field driven dynamics in artificial magnetic square ice

DOE PAGES

Drouhin, Henri-Jean; Wegrowe, Jean-Eric; Razeghi, Manijeh; ...

2015-09-08

Artificial spin ices are often spoken of as being realisations of some of the celebrated vertex models of statistical mechanics, where the exact microstate of the system can be imaged using advanced magnetic microscopy methods. The fact that a stable image can be formed means that the system is in fact athermal and not undergoing the usual finite-temperature fluctuations of a statistical mechanical system. In this paper we report on the preparation of artificial spin ices with islands that are thermally fluctuating due to their very small size. The relaxation rate of these islands was determined using variable frequency focusedmore » magneto-optic Kerr measurements. We performed magnetic imaging of artificial spin ice under varied temperature and magnetic field using X-ray transmission microscopy which uses X-ray magnetic circular dichroism to generate magnetic contrast. Furthermore, we have developed an on-membrane heater in order to apply temperatures in excess of 700 K and have shown increased dynamics due to higher temperature. Due to the ‘photon-in, photon-out' method employed here, it is the first report where it is possible to image the microstates of an ASI system under the simultaneous application of temperature and magnetic field, enabling the determination of relaxation rates, coercivties, and the analysis of vertex population during reversal.« less

Temperature and magnetic-field driven dynamics in artificial magnetic square ice

DOE Office of Scientific and Technical Information (OSTI.GOV)

Drouhin, Henri-Jean; Wegrowe, Jean-Eric; Razeghi, Manijeh

Artificial spin ices are often spoken of as being realisations of some of the celebrated vertex models of statistical mechanics, where the exact microstate of the system can be imaged using advanced magnetic microscopy methods. The fact that a stable image can be formed means that the system is in fact athermal and not undergoing the usual finite-temperature fluctuations of a statistical mechanical system. In this paper we report on the preparation of artificial spin ices with islands that are thermally fluctuating due to their very small size. The relaxation rate of these islands was determined using variable frequency focusedmore » magneto-optic Kerr measurements. We performed magnetic imaging of artificial spin ice under varied temperature and magnetic field using X-ray transmission microscopy which uses X-ray magnetic circular dichroism to generate magnetic contrast. Furthermore, we have developed an on-membrane heater in order to apply temperatures in excess of 700 K and have shown increased dynamics due to higher temperature. Due to the ‘photon-in, photon-out' method employed here, it is the first report where it is possible to image the microstates of an ASI system under the simultaneous application of temperature and magnetic field, enabling the determination of relaxation rates, coercivties, and the analysis of vertex population during reversal.« less

The Prediction of Microstructure Evolution of 6005A Aluminum Alloy in a P-ECAP Extrusion Study

NASA Astrophysics Data System (ADS)

Lei, Shi; Jiu-Ba, Wen; Chang, Ren

2018-05-01

Finite element modeling (FEM) was applied for predicting the recrystallized structure in extruded 6005 aluminum alloy, and simulated results were experimentally validated. First, microstructure evolution of 6005 aluminum alloy during deformation was studied by means of isothermal compression test, where the processing parameters were chosen to reproduce the typical industrial conditions. Second, microstructure evolution was analyzed, and the obtained information was used to fit a dynamic recrystallization model implementing inside the DEFORM-3D FEM code environment. FEM of deformation of 6005 aluminum has been established and validated by microstructure comparison. Finally, the obtained dynamic recrystallization model was applied to tube extrusion by using a portholes-equal channel angular pressing die. The finite element analysis results showed that coarse DRX grains occur in the extruded tube at higher temperature and in the extruded tube at the faster speed of the stem. The test results showed material from the front end of the extruded tube has coarse grains (60 μm) and other extruded tube has finer grains (20 μm).

The Prediction of Microstructure Evolution of 6005A Aluminum Alloy in a P-ECAP Extrusion Study

NASA Astrophysics Data System (ADS)

Lei, Shi; Jiu-Ba, Wen; Chang, Ren

2018-04-01

Finite element modeling (FEM) was applied for predicting the recrystallized structure in extruded 6005 aluminum alloy, and simulated results were experimentally validated. First, microstructure evolution of 6005 aluminum alloy during deformation was studied by means of isothermal compression test, where the processing parameters were chosen to reproduce the typical industrial conditions. Second, microstructure evolution was analyzed, and the obtained information was used to fit a dynamic recrystallization model implementing inside the DEFORM-3D FEM code environment. FEM of deformation of 6005 aluminum has been established and validated by microstructure comparison. Finally, the obtained dynamic recrystallization model was applied to tube extrusion by using a portholes-equal channel angular pressing die. The finite element analysis results showed that coarse DRX grains occur in the extruded tube at higher temperature and in the extruded tube at the faster speed of the stem. The test results showed material from the front end of the extruded tube has coarse grains (60 μm) and other extruded tube has finer grains (20 μm).

Transient/structural analysis of a combustor under explosive loads

NASA Technical Reports Server (NTRS)

Gregory, Peyton B.; Holland, Anne D.

1992-01-01

The 8-Foot High Temperature Tunnel (HTT) at NASA Langley Research Center is a combustion-driven blow-down wind tunnel. A major potential failure mode that was considered during the combustor redesign was the possibility of a deflagration and/or detonation in the combustor. If a main burner flame-out were to occur, then unburned fuel gases could accumulate and, if reignited, an explosion could occur. An analysis has been performed to determine the safe operating limits of the combustor under transient explosive loads. The failure criteria was defined and the failure mechanisms were determined for both peak pressures and differential pressure loadings. An overview of the gas dynamics analysis was given. A finite element model was constructed to evaluate 13 transient load cases. The sensitivity of the structure to the frequency content of the transient loading was assessed. In addition, two closed form dynamic analyses were conducted to verify the finite element analysis. It was determined that the differential pressure load or thrust load was the critical load mechanism and that the nozzle is the weak link in the combustor system.

Dynamic Electrothermal Model of a Sputtered Thermopile Thermal Radiation Detector for Earth Radiation Budget Applications

NASA Technical Reports Server (NTRS)

Weckmann, Stephanie

1997-01-01

The Clouds and the Earth's Radiant Energy System (CERES) is a program sponsored by the National Aeronautics and Space Administration (NASA) aimed at evaluating the global energy balance. Current scanning radiometers used for CERES consist of thin-film thermistor bolometers viewing the Earth through a Cassegrain telescope. The Thermal Radiation Group, a laboratory in the Department of Mechanical Engineering at Virginia Polytechnic Institute and State University, is currently studying a new sensor concept to replace the current bolometer: a thermopile thermal radiation detector. This next-generation detector would consist of a thermal sensor array made of thermocouple junction pairs, or thermopiles. The objective of the current research is to perform a thermal analysis of the thermopile. Numerical thermal models are particularly suited to solve problems for which temperature is the dominant mechanism of the operation of the device (through the thermoelectric effect), as well as for complex geometries composed of numerous different materials. Feasibility and design specifications are studied by developing a dynamic electrothermal model of the thermopile using the finite element method. A commercial finite element-modeling package, ALGOR, is used.

Temperature dependence of the Urbach optical absorption edge: A theory of multiple phonon absorption and emission sidebands

NASA Astrophysics Data System (ADS)

Grein, C. H.; John, Sajeev

1989-01-01

The optical absorption coefficient for subgap electronic transitions in crystalline and disordered semiconductors is calculated by first-principles means with use of a variational principle based on the Feynman path-integral representation of the transition amplitude. This incorporates the synergetic interplay of static disorder and the nonadiabatic quantum dynamics of the coupled electron-phonon system. Over photon-energy ranges of experimental interest, this method predicts accurate linear exponential Urbach behavior of the absorption coefficient. At finite temperatures the nonlinear electron-phonon interaction gives rise to multiple phonon emission and absorption sidebands which accompany the optically induced electronic transition. These sidebands dominate the absorption in the Urbach regime and account for the temperature dependence of the Urbach slope and energy gap. The physical picture which emerges is that the phonons absorbed from the heat bath are then reemitted into a dynamical polaronlike potential well which localizes the electron. At zero temperature we recover the usual polaron theory. At high temperatures the calculated tail is qualitatively similar to that of a static Gaussian random potential. This leads to a linear relationship between the Urbach slope and the downshift of the extrapolated continuum band edge as well as a temperature-independent Urbach focus. At very low temperatures, deviations from these rules are predicted arising from the true quantum dynamics of the lattice. Excellent agreement is found with experimental data on c-Si, a-Si:H, a-As2Se3, and a-As2S3. Results are compared with a simple physical argument based on the most-probable-potential-well method.

Evaluation of an improved finite-element thermal stress calculation technique

NASA Technical Reports Server (NTRS)

Camarda, C. J.

1982-01-01

A procedure for generating accurate thermal stresses with coarse finite element grids (Ojalvo's method) is described. The procedure is based on the observation that for linear thermoelastic problems, the thermal stresses may be envisioned as being composed of two contributions; the first due to the strains in the structure which depend on the integral of the temperature distribution over the finite element and the second due to the local variation of the temperature in the element. The first contribution can be accurately predicted with a coarse finite-element mesh. The resulting strain distribution can then be combined via the constitutive relations with detailed temperatures from a separate thermal analysis. The result is accurate thermal stresses from coarse finite element structural models even where the temperature distributions have sharp variations. The range of applicability of the method for various classes of thermostructural problems such as in-plane or bending type problems and the effect of the nature of the temperature distribution and edge constraints are addressed. Ojalvo's method is used in conjunction with the SPAR finite element program. Results are obtained for rods, membranes, a box beam and a stiffened panel.

Quantum dynamics simulations in an ultraslow bath using hierarchy of stochastic Schrödinger equations

NASA Astrophysics Data System (ADS)

Ke, Yaling; Zhao, Yi

2018-04-01

The hierarchy of stochastic Schrödinger equation, previously developed under the unpolarised initial bath states, is extended in this paper for open quantum dynamics under polarised initial bath conditions. The method is proved to be a powerful tool in investigating quantum dynamics exposed to an ultraslow Ohmic bath, as in this case the hierarchical truncation level and the random sampling number can be kept at a relatively small extent. By systematically increasing the system-bath coupling strength, the symmetric Ohmic spin-boson dynamics is investigated at finite temperature, with a very small cut-off frequency. It is confirmed that the slow bath makes the system dynamics extremely sensitive to the initial bath conditions. The localisation tendency is stronger in the polarised initial bath conditions. Besides, the oscillatory coherent dynamics persists even when the system-bath coupling is very strong, in correspondence with what is found recently in the deep sub-Ohmic bath, where also the low-frequency modes dominate.

Forgetfulness can help you win games.

PubMed

Burridge, James; Gao, Yu; Mao, Yong

2015-09-01

We present a simple game model where agents with different memory lengths compete for finite resources. We show by simulation and analytically that an instability exists at a critical memory length, and as a result, different memory lengths can compete and coexist in a dynamical equilibrium. Our analytical formulation makes a connection to statistical urn models, and we show that temperature is mirrored by the agent's memory. Our simple model of memory may be incorporated into other game models with implications that we briefly discuss.

Encapsulation of Capacitive Micromachined Ultrasonic Transducers Using Viscoelastic Polymer

PubMed Central

Lin, Der-Song; Zhuang, Xuefeng; Wong, Serena H.; Kupnik, Mario; Khuri-Yakub, Butrus Thomas

2010-01-01

The packaging of a medical imaging or therapeutic ultrasound transducer should provide protective insulation while maintaining high performance. For a capacitive micromachined ultrasonic transducer (CMUT), an ideal encapsulation coating would therefore require a limited and predictable change on the static operation point and the dynamic performance, while insulating the high dc and dc actuation voltages from the environment. To fulfill these requirements, viscoelastic materials, such as polydimethylsiloxane (PDMS), were investigated for an encapsulation material. In addition, PDMS, with a glass-transition temperature below room temperature, provides a low Young's modulus that preserves the static behavior; at higher frequencies for ultrasonic operation, this material becomes stiffer and acoustically matches to water. In this paper, we demonstrate the modeling and implementation of the viscoelastic polymer as the encapsulation material. We introduce a finite element model (FEM) that addresses viscoelasticity. This enables us to correctly calculate both the static operation point and the dynamic behavior of the CMUT. CMUTs designed for medical imaging and therapeutic ultrasound were fabricated and encapsulated. Static and dynamic measurements were used to verify the FEM and show excellent agreement. This paper will help in the design process for optimizing the static and the dynamic behavior of viscoelastic-polymer-coated CMUTs. PMID:21170294

Quantification of temperature effect on impedance monitoring via PZT interface for prestressed tendon anchorage

NASA Astrophysics Data System (ADS)

Huynh, Thanh-Canh; Kim, Jeong-Tae

2017-12-01

In this study, the quantification of temperature effect on impedance monitoring via a PZT interface for prestressed tendon-anchorage is presented. Firstly, a PZT interface-based impedance monitoring technique is selected to monitor impedance signatures by predetermining sensitive frequency bands. An analytical model is designed to represent coupled dynamic responses of the PZT interface-tendon anchorage system. Secondly, experiments on a lab-scaled tendon anchorage are described. Impedance signatures are measured via the PZT interface for a series of temperature and prestress-force changes. Thirdly, temperature effects on measured impedance responses of the tendon anchorage are estimated by quantifying relative changes in impedance features (such as RMSD and CCD indices) induced by temperature variation and prestress-force change. Finally, finite element analyses are conducted to investigate the mechanism of temperature variation and prestress-loss effects on the impedance responses of prestressed tendon anchorage. Temperature effects on impedance monitoring are filtered by effective frequency shift-based algorithm for distinguishing prestress-loss effects on impedance signatures.

A stochastic-field description of finite-size spiking neural networks

PubMed Central

Longtin, André

2017-01-01

Neural network dynamics are governed by the interaction of spiking neurons. Stochastic aspects of single-neuron dynamics propagate up to the network level and shape the dynamical and informational properties of the population. Mean-field models of population activity disregard the finite-size stochastic fluctuations of network dynamics and thus offer a deterministic description of the system. Here, we derive a stochastic partial differential equation (SPDE) describing the temporal evolution of the finite-size refractory density, which represents the proportion of neurons in a given refractory state at any given time. The population activity—the density of active neurons per unit time—is easily extracted from this refractory density. The SPDE includes finite-size effects through a two-dimensional Gaussian white noise that acts both in time and along the refractory dimension. For an infinite number of neurons the standard mean-field theory is recovered. A discretization of the SPDE along its characteristic curves allows direct simulations of the activity of large but finite spiking networks; this constitutes the main advantage of our approach. Linearizing the SPDE with respect to the deterministic asynchronous state allows the theoretical investigation of finite-size activity fluctuations. In particular, analytical expressions for the power spectrum and autocorrelation of activity fluctuations are obtained. Moreover, our approach can be adapted to incorporate multiple interacting populations and quasi-renewal single-neuron dynamics. PMID:28787447

An analysis of thermal stress and gas bending effects on vibrations of compressor rotor stages. [blade torsional rigidity

NASA Technical Reports Server (NTRS)

Chen, L.-T.; Dugundji, J.

1979-01-01

A preliminary study conducted by Kerrebrock et al. (1976) has shown that the torsional rigidity of untwisted thin blades of a transonic compressor can be reduced significantly by transient thermal stresses. The aerodynamic loads have various effects on blade vibration. One effect is that gas bending loads may result in a bending-torsion coupling which may change the characteristics of the torsion and bending vibration of the blade. For a general study of transient-temperature distribution within a rotor stage, a finite-element heat-conduction analysis was developed. The blade and shroud are divided into annular elements. With a temperature distribution obtained from the heat-conduction analysis and a prescribed gas bending load distribution along the blade span, the static deformation and moment distributions of the blade can be solved iteratively using the finite-element method. The reduction of the torsional rigidity of pretwisted blades caused by the thermal stress effect is then computed. The dynamic behavior of the blade is studied by a modified Galerkin's method.

Dynamics and Melting of Finite Plasma Crystals

NASA Astrophysics Data System (ADS)

Ludwig, Patrick; K"Ahlert, Hanno; Baumgartner, Henning; Thomsen, Hauke; Bonitz, Michael

2009-11-01

Interacting few-particle systems in external trapping potentials are of strong current interest since they allow to realize and control strong correlation and quantum effects [1]. Here, we present our recent results on the structural and thermodynamic properties of the crystal-like Wigner phase of complex plasma confined in a 3D harmonic potential. We discuss the linear response of the strongly correlated system to external excitations, which can be described in terms of normal modes [2]. By means of first-principle simulations the details of the melting phase transitions of these mesoscopic systems are systematically analysed with the melting temperatures being determined by a modified Lindemann parameter for the pair distance fluctuations [3]. The critical temperatures turn out to be utmost sensitive to finite size effects (i.e., the exact particle number), and form of the (screened) interaction potential.[4pt] [1] PhD Thesis, P. Ludwig, U Rostock (2008)[0pt] [2] C. Henning et al., J. Phys. A 42, 214023 (2009)[0pt] [3] B"oning et al., Phys. Rev. Lett. 100, 113401 (2008)

Finite Element Analysis of Active and Sensory Thermopiezoelectric Composite Materials. Degree awarded by Northwestern Univ., Dec. 2000

NASA Technical Reports Server (NTRS)

Lee, Ho-Jun

2001-01-01

Analytical formulations are developed to account for the coupled mechanical, electrical, and thermal response of piezoelectric composite materials. The coupled response is captured at the material level through the thermopiezoelectric constitutive equations and leads to the inherent capability to model both the sensory and active responses of piezoelectric materials. A layerwise laminate theory is incorporated to provide more accurate analysis of the displacements, strains, stresses, electric fields, and thermal fields through-the-thickness. Thermal effects which arise from coefficient of thermal expansion mismatch, pyroelectric effects, and temperature dependent material properties are explicitly accounted for in the formulation. Corresponding finite element formulations are developed for piezoelectric beam, plate, and shell elements to provide a more generalized capability for the analysis of arbitrary piezoelectric composite structures. The accuracy of the current formulation is verified with comparisons from published experimental data and other analytical models. Additional numerical studies are also conducted to demonstrate additional capabilities of the formulation to represent the sensory and active behaviors. A future plan of experimental studies is provided to characterize the high temperature dynamic response of piezoelectric composite materials.

THE TWO-LEVEL MODEL AT FINITE-TEMPERATURE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Goodman, A.L.

1980-07-01

The finite-temperature HFB cranking equations are solved for the two-level model. The pair gap, moment of inertia and internal energy are determined as functions of spin and temperature. Thermal excitations and rotations collaborate to destroy the pair correlations. Raising the temperature eliminates the backbending effect and improves the HFB approximation.

Asymmetric nanoparticle may go "active" at room temperature

NASA Astrophysics Data System (ADS)

Sheng, Nan; Tu, YuSong; Guo, Pan; Wan, RongZheng; Wang, ZuoWei; Fang, HaiPing

2017-04-01

Using molecular dynamics simulations, we show that an asymmetrically shaped nanoparticle in dilute solution possesses a spontaneously curved trajectory within a finite time interval, instead of the generally expected random walk. This unexpected dynamic behavior has a similarity to that of active matters, such as swimming bacteria, cells, or even fish, but is of a different physical origin. The key to the curved trajectory lies in the non-zero resultant force originated from the imbalance of the collision forces acted by surrounding solvent molecules on the asymmetrically shaped nanoparticle during its orientation regulation. Theoretical formulae based on microscopic observations have been derived to describe this non-zero force and the resulting motion of the asymmetrically shaped nanoparticle.

On the application of the PFEM to droplet dynamics modeling in fuel cells

NASA Astrophysics Data System (ADS)

Ryzhakov, Pavel B.; Jarauta, Alex; Secanell, Marc; Pons-Prats, Jordi

2017-07-01

The Particle Finite Element Method (PFEM) is used to develop a model to study two-phase flow in fuel cell gas channels. First, the PFEM is used to develop the model of free and sessile droplets. The droplet model is then coupled to an Eulerian, fixed-grid, model for the airflow. The resulting coupled PFEM-Eulerian algorithm is used to study droplet oscillations in an air flow and droplet growth in a low-temperature fuel cell gas channel. Numerical results show good agreement with predicted frequencies of oscillation, contact angle, and deformation of injected droplets in gas channels. The PFEM-based approach provides a novel strategy to study droplet dynamics in fuel cells.

Glassy phase in quenched disordered crystalline membranes

NASA Astrophysics Data System (ADS)

Coquand, O.; Essafi, K.; Kownacki, J.-P.; Mouhanna, D.

2018-03-01

We investigate the flat phase of D -dimensional crystalline membranes embedded in a d -dimensional space and submitted to both metric and curvature quenched disorders using a nonperturbative renormalization group approach. We identify a second-order phase transition controlled by a finite-temperature, finite-disorder fixed point unreachable within the leading order of ɛ =4 -D and 1 /d expansions. This critical point divides the flow diagram into two basins of attraction: that associated with the finite-temperature fixed point controlling the long-distance behavior of disorder-free membranes and that associated with the zero-temperature, finite-disorder fixed point. Our work thus strongly suggests the existence of a whole low-temperature glassy phase for quenched disordered crystalline membranes and, possibly, for graphene and graphene-like compounds.

The effect of the size of the system, aspect ratio and impurities concentration on the dynamic of emergent magnetic monopoles in artificial spin ice systems

NASA Astrophysics Data System (ADS)

León, Alejandro

2013-08-01

In this work we study the dynamical properties of a finite array of nanomagnets in artificial kagome spin ice at room temperature. The dynamic response of the array of nanomagnets is studied by implementing a "frustrated celular autómata" (FCA), based in the charge model and dipolar model. The FCA simulations allow us to study in real-time and deterministic way, the dynamic of the system, with minimal computational resource. The update function is defined according to the coordination number of vertices in the system. Our results show that for a set geometric parameters of the array of nanomagnets, the system exhibits high density of Dirac strings and high density emergent magnetic monopoles. A study of the effect of disorder in the arrangement of nanomagnets is incorporated in this work.

Ab initio study on the dynamics of furfural at the liquid-solid interfaces

NASA Astrophysics Data System (ADS)

Dang, Hongli; Xue, Wenhua; Shields, Darwin; Liu, Yingdi; Jentoft, Friederike; Resasco, Daniel; Wang, Sanwu

2013-03-01

Catalytic biomass conversion sometimes occurs at the liquid-solid interfaces. We report ab initio molecular dynamics simulations at finite temperatures for the catalytic reactions involving furfural at the water-Pd and water-Cu interfaces. We found that, during the dynamic process, the furan ring of furfural prefers to be parallel to the Pd surface and the aldehyde group tends to be away from the Pd surface. On the other hand, at the water-Cu(111) interface, furfural prefers to be tilted to the Cu surface while the aldehyde group is bonded to the surface. In both cases, interaction of liquid water and furfural is identified. The difference of dynamic process of furfural at the two interfaces suggests different catalytic reaction mechanisms for the conversion of furfural, consistent with the experimental investigations. Supported by DOE (DE-SC0004600). Simulations and calculations were performed on XSED's and NERSC's supercomputers

Prediction of dislocation generation during Bridgman growth of GaAs crystals

NASA Technical Reports Server (NTRS)

Tsai, C. T.; Yao, M. W.; Chait, Arnon

1992-01-01

Dislocation densities are generated in GaAs single crystals due to the excessive thermal stresses induced by temperature variations during growth. A viscoplastic material model for GaAs, which takes into account the movement and multiplication of dislocations in the plastic deformation, is developed according to Haasen's theory. The dislocation density is expressed as an internal state variable in this dynamic viscoplastic model. The deformation process is a nonlinear function of stress, strain rate, dislocation density and temperature. The dislocation density in the GaAs crystal during vertical Bridgman growth is calculated using a nonlinear finite element model. The dislocation multiplication in GaAs crystals for several temperature fields obtained from thermal modeling of both the GTE GaAs experimental data and artificially designed data are investigated.

Prediction of dislocation generation during Bridgman growth of GaAs crystals

NASA Astrophysics Data System (ADS)

Tsai, C. T.; Yao, M. W.; Chait, Arnon

1992-11-01

Dislocation densities are generated in GaAs single crystals due to the excessive thermal stresses induced by temperature variations during growth. A viscoplastic material model for GaAs, which takes into account the movement and multiplication of dislocations in the plastic deformation, is developed according to Haasen's theory. The dislocation density is expressed as an internal state variable in this dynamic viscoplastic model. The deformation process is a nonlinear function of stress, strain rate, dislocation density and temperature. The dislocation density in the GaAs crystal during vertical Bridgman growth is calculated using a nonlinear finite element model. The dislocation multiplication in GaAs crystals for several temperature fields obtained from thermal modeling of both the GTE GaAs experimental data and artificially designed data are investigated.

Finite-temperature interatomic exchange and magnon softening in Fe overlayers on Ir(001)

NASA Astrophysics Data System (ADS)

Rodrigues, D. C. M.; Szilva, A.; Klautau, A. B.; Bergman, A.; Eriksson, O.; Etz, C.

2016-07-01

We evaluate how thermal effects soften the magnon dispersion in 6 layers of Fe(001) on top of Ir(001). We perform a systematic study considering noncollinear spin arrangement and calculate configuration-dependent exchange parameters Jij n c following the methodology described by Szilva et al. [Phys. Rev. Lett. 111, 127204 (2013)], 10.1103/PhysRevLett.111.127204. In addition, Monte Carlo simulations were performed in order to estimate the noncollinear spin arrangement as a function of temperature. Hence the Jij n c's related to these configurations were calculated and used in an atomistic spin dynamics approach to evaluate the magnon spectra. Our results show good agreement with recent room-temperature measurements, and highlights how thermal effects produce magnon softening in this, and similar, systems.

Equation of state of paramagnetic CrN from ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Steneteg, Peter; Alling, Björn; Abrikosov, Igor A.

2012-04-01

The equation of state for chromium nitride has been debated in the literature in connection with a proposed collapse of its bulk modulus following the pressure-induced transition from the paramagnetic cubic phase to the antiferromagnetic orthorhombic phase [F. Rivadulla , Nature Mater.1476-112210.1038/nmat2549 8, 947 (2009); B. Alling , Nature Mater.1476-112210.1038/nmat2722 9, 283 (2010)]. Experimentally the measurements are complicated due to the low transition pressure, while theoretically the simulation of magnetic disorder represents a major challenge. Here a first-principles method is suggested for the calculation of thermodynamic properties of magnetic materials in their high-temperature paramagnetic phase. It is based on ab initio molecular dynamics and simultaneous redistributions of the disordered but finite local magnetic moments. We apply this disordered local moments molecular dynamics method to the case of CrN and simulate its equation of state. In particular the debated bulk modulus is calculated in the paramagnetic cubic phase and is shown to be very similar to that of the antiferromagnetic orthorhombic CrN phase for all considered temperatures.

Does the Boltzmann Principle Need a Dynamical Correction?

NASA Astrophysics Data System (ADS)

Adib, Artur B.

2004-11-01

In an attempt to derive thermodynamics from classical mechanics, an approximate expression for the equilibrium temperature of a finite system has been derived (M. Bianucci, R. Mannella, B. J. West and P. Grigolini, Phys. Rev. E 51: 3002 (1995)) which differs from the one that follows from the Boltzmann principle S = kln Ω( E) via the thermodynamic relation 1/ T=∂ S / ∂ E by additional terms of "dynamical" character, which are argued to correct and generalize the Boltzmann principle for small systems (here Ω( E) is the area of the constant-energy surface). In the present work, the underlying definition of temperature in the Fokker-Planck formalism of Bianucci et al., is investigated and shown to coincide with an approximate form of the equipartition temperature. Its exact form, however, is strictly related to the "volume" entropy S = k ln Ф( E) via the thermodynamic relation above for systems of any number of degrees of freedom ( Ф( E) is the phase space volume enclosed by the constant-energy surface). This observation explains and clarifies the numerical results of Bianucci et al., and shows that a dynamical correction for either the temperature or the entropy is unnecessary, at least within the class of systems considered by those authors. Explicit analytical and numerical results for a particle coupled to a small chain ( N~10) of quartic oscillators are also provided to further illustrate these facts.

How hot? Systematic convergence of the replica exchange method using multiple reservoirs.

PubMed

Ruscio, Jory Z; Fawzi, Nicolas L; Head-Gordon, Teresa

2010-02-01

We have devised a systematic approach to converge a replica exchange molecular dynamics simulation by dividing the full temperature range into a series of higher temperature reservoirs and a finite number of lower temperature subreplicas. A defined highest temperature reservoir of equilibrium conformations is used to help converge a lower but still hot temperature subreplica, which in turn serves as the high-temperature reservoir for the next set of lower temperature subreplicas. The process is continued until an optimal temperature reservoir is reached to converge the simulation at the target temperature. This gradual convergence of subreplicas allows for better and faster convergence at the temperature of interest and all intermediate temperatures for thermodynamic analysis, as well as optimizing the use of multiple processors. We illustrate the overall effectiveness of our multiple reservoir replica exchange strategy by comparing sampling and computational efficiency with respect to replica exchange, as well as comparing methods when converging the structural ensemble of the disordered Abeta(21-30) peptide simulated with explicit water by comparing calculated Rotating Overhauser Effect Spectroscopy intensities to experimentally measured values. Copyright 2009 Wiley Periodicals, Inc.

Features of statistical dynamics in a finite system

NASA Astrophysics Data System (ADS)

Yan, Shiwei; Sakata, Fumihiko; Zhuo, Yizhong

2002-03-01

We study features of statistical dynamics in a finite Hamilton system composed of a relevant one degree of freedom coupled to an irrelevant multidegree of freedom system through a weak interaction. Special attention is paid on how the statistical dynamics changes depending on the number of degrees of freedom in the irrelevant system. It is found that the macrolevel statistical aspects are strongly related to an appearance of the microlevel chaotic motion, and a dissipation of the relevant motion is realized passing through three distinct stages: dephasing, statistical relaxation, and equilibrium regimes. It is clarified that the dynamical description and the conventional transport approach provide us with almost the same macrolevel and microlevel mechanisms only for the system with a very large number of irrelevant degrees of freedom. It is also shown that the statistical relaxation in the finite system is an anomalous diffusion and the fluctuation effects have a finite correlation time.

Features of statistical dynamics in a finite system.

PubMed

Yan, Shiwei; Sakata, Fumihiko; Zhuo, Yizhong

2002-03-01

We study features of statistical dynamics in a finite Hamilton system composed of a relevant one degree of freedom coupled to an irrelevant multidegree of freedom system through a weak interaction. Special attention is paid on how the statistical dynamics changes depending on the number of degrees of freedom in the irrelevant system. It is found that the macrolevel statistical aspects are strongly related to an appearance of the microlevel chaotic motion, and a dissipation of the relevant motion is realized passing through three distinct stages: dephasing, statistical relaxation, and equilibrium regimes. It is clarified that the dynamical description and the conventional transport approach provide us with almost the same macrolevel and microlevel mechanisms only for the system with a very large number of irrelevant degrees of freedom. It is also shown that the statistical relaxation in the finite system is an anomalous diffusion and the fluctuation effects have a finite correlation time.

Dynamical effects in Bragg coherent x-ray diffraction imaging of finite crystals

NASA Astrophysics Data System (ADS)

Shabalin, A. G.; Yefanov, O. M.; Nosik, V. L.; Bushuev, V. A.; Vartanyants, I. A.

2017-08-01

We present simulations of Bragg coherent x-ray diffractive imaging (CXDI) data from finite crystals in the frame of the dynamical theory of x-ray diffraction. The developed approach is based on a numerical solution of modified Takagi-Taupin equations and can be applied for modeling of a broad range of x-ray diffraction experiments with finite three-dimensional crystals of arbitrary shape also in the presence of strain. We performed simulations for nanocrystals of a cubic and hemispherical shape of different sizes and provided a detailed analysis of artifacts in the Bragg CXDI reconstructions introduced by the dynamical diffraction. Based on our theoretical analysis we developed an analytical procedure to treat effects of refraction and absorption in the reconstruction. Our results elucidate limitations for the kinematical approach in the Bragg CXDI and suggest a natural criterion to distinguish between kinematical and dynamical cases in coherent x-ray diffraction on a finite crystal.

Generalization of soft phonon modes

NASA Astrophysics Data System (ADS)

Rudin, Sven P.

2018-04-01

Soft phonon modes describe a collective movement of atoms that transform a higher-symmetry crystal structure into a lower-symmetry crystal structure. Such structural transformations occur at finite temperatures, where the phonons (i.e., the low-temperature vibrational modes) and the static perfect crystal structures provide an incomplete picture of the dynamics. Here, principal vibrational modes (PVMs) are introduced as descriptors of the dynamics of a material system with N atoms. The PVMs represent the independent collective movements of the atoms at a given temperature. Molecular dynamics (MD) simulations, here in the form of quantum MD using density functional theory calculations, provide both the data describing the atomic motion and the data used to construct the PVMs. The leading mode, PVM0, represents the 3 N -dimensional direction in which the system moves with greatest amplitude. For structural phase transitions, PVM0 serves as a generalization of soft phonon modes. At low temperatures, PVM0 reproduces the soft phonon mode in systems where one phonon dominates the phase transformation. In general, multiple phonon modes combine to describe a transformation, in which case PVM0 culls these phonon modes. Moreover, while soft phonon modes arise in the higher-symmetry crystal structure, PVM0 can be equally well calculated on either side of the structural phase transition. Two applications demonstrate these properties: first, transitions into and out of bcc titanium, and, second, the two crystal structures proposed for the β phase of uranium, the higher-symmetry structure of which stabilizes with temperature.

The dynamics of Al/Pt reactive multilayer ignition via pulsed-laser irradiation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Murphy, Ryan D.; Reeves, Robert V.; Yarrington, Cole D.

2015-12-07

Reactive multilayers consisting of alternating layers of Al and Pt were irradiated by single laser pulses ranging from 100 μs to 100 ms in duration, resulting in the initiation of rapid, self-propagating reactions. The threshold intensities for ignition vary with the focused laser beam diameter, bilayer thickness, and pulse length and are affected by solid state reactions and conduction of heat away from the irradiated regions. High-speed photography was used to observe ignition dynamics during irradiation and elucidate the effects of heat transfer into a multilayer foil. For an increasing laser pulse length, the ignition process transitioned from a more uniform tomore » a less uniform temperature profile within the laser-heated zone. A more uniform temperature profile is attributed to rapid heating rates and heat localization for shorter laser pulses, and a less uniform temperature profile is due to slower heating of reactants and conduction during irradiation by longer laser pulses. Finite element simulations of laser heating using measured threshold intensities indicate that micron-scale ignition of Al/Pt occurs at low temperatures, below the melting point of both reactants.« less

The dynamics of Al/Pt reactive multilayer ignition via pulsed-laser irradiation

DOE PAGES

Murphy, Ryan D.; Reeves, Robert V.; Yarrington, Cole D.; ...

2015-12-07

Reactive multilayers consisting of alternating layers of Al and Pt were irradiated by single laser pulses ranging from 100 μs to 100 ms in duration, resulting in the initiation of rapid, self-propagating reactions. The threshold intensities for ignition vary with the focused laser beam diameter, bilayer thickness, and pulse length and are affected by solid state reactions and conduction of heat away from the irradiated regions. We used high-speed photography to observe ignition dynamics during irradiation and elucidate the effects of heat transfer into a multilayer foil. For an increasing laser pulse length, the ignition process transitioned from a moremore » uniform to a less uniform temperature profile within the laser-heated zone. A more uniform temperature profile is attributed to rapid heating rates and heat localization for shorter laser pulses, and a less uniform temperature profile is due to slower heating of reactants and conduction during irradiation by longer laser pulses. Lastly, finite element simulations of laser heating using measured threshold intensities indicate that micron-scale ignition of Al/Pt occurs at low temperatures, below the melting point of both reactants.« less

Determination of the thermal stress wave propagation in orthotropic hollow cylinder based on classical theory of thermoelasticity

NASA Astrophysics Data System (ADS)

Shahani, Amir Reza; Sharifi Torki, Hamid

2018-01-01

The thermoelasticity problem in a thick-walled orthotropic hollow cylinder is solved analytically using finite Hankel transform and Laplace transform. Time-dependent thermal and mechanical boundary conditions are applied on the inner and the outer surfaces of the cylinder. For solving the energy equation, the temperature itself is considered as boundary condition to be applied on both the inner and the outer surfaces of the orthotropic cylinder. Two different cases are assumed for solving the equation of motion: traction-traction problem (tractions are prescribed on both the inner and the outer surfaces) and traction-displacement (traction is prescribed on the inner surface and displacement is prescribed on the outer surface of the hollow orthotropic cylinder). Due to considering uncoupled theory, after obtaining temperature distribution, the dynamical structural problem is solved and closed-form relations are derived for radial displacement, radial and hoop stress. As a case study, exponentially decaying temperature with respect to time is prescribed on the inner surface of the cylinder and the temperature of the outer surface is considered to be zero. Owing to solving dynamical problem, the stress wave propagation and its reflections were observed after plotting the results in both cases.

High speed Infrared imaging method for observation of the fast varying temperature phenomena

NASA Astrophysics Data System (ADS)

Moghadam, Reza; Alavi, Kambiz; Yuan, Baohong

With new improvements in high-end commercial R&D camera technologies many challenges have been overcome for exploring the high-speed IR camera imaging. The core benefits of this technology is the ability to capture fast varying phenomena without image blur, acquire enough data to properly characterize dynamic energy, and increase the dynamic range without compromising the number of frames per second. This study presents a noninvasive method for determining the intensity field of a High Intensity Focused Ultrasound Device (HIFU) beam using Infrared imaging. High speed Infrared camera was placed above the tissue-mimicking material that was heated by HIFU with no other sensors present in the HIFU axial beam. A MATLAB simulation code used to perform a finite-element solution to the pressure wave propagation and heat equations within the phantom and temperature rise to the phantom was computed. Three different power levels of HIFU transducers were tested and the predicted temperature increase values were within about 25% of IR measurements. The fundamental theory and methods developed in this research can be used to detect fast varying temperature phenomena in combination with the infrared filters.

Engine dynamic analysis with general nonlinear finite element codes. Part 2: Bearing element implementation overall numerical characteristics and benchmaking

NASA Technical Reports Server (NTRS)

Padovan, J.; Adams, M.; Fertis, J.; Zeid, I.; Lam, P.

1982-01-01

Finite element codes are used in modelling rotor-bearing-stator structure common to the turbine industry. Engine dynamic simulation is used by developing strategies which enable the use of available finite element codes. benchmarking the elements developed are benchmarked by incorporation into a general purpose code (ADINA); the numerical characteristics of finite element type rotor-bearing-stator simulations are evaluated through the use of various types of explicit/implicit numerical integration operators. Improving the overall numerical efficiency of the procedure is improved.

Self-assembled clusters of spheres related to spherical codes.

PubMed

Phillips, Carolyn L; Jankowski, Eric; Marval, Michelle; Glotzer, Sharon C

2012-10-01

We consider the thermodynamically driven self-assembly of spheres onto the surface of a central sphere. This assembly process forms self-limiting, or terminal, anisotropic clusters (N-clusters) with well-defined structures. We use Brownian dynamics to model the assembly of N-clusters varying in size from two to twelve outer spheres and free energy calculations to predict the expected cluster sizes and shapes as a function of temperature and inner particle diameter. We show that the arrangements of outer spheres at finite temperatures are related to spherical codes, an ideal mathematical sequence of points corresponding to the densest possible sphere packings. We demonstrate that temperature and the ratio of the diameters of the inner and outer spheres dictate cluster morphology. We present a surprising result for the equilibrium structure of a 5-cluster, for which the square pyramid arrangement is preferred over a more symmetric structure. We show this result using Brownian dynamics, a Monte Carlo simulation, and a free energy approximation. Our results suggest a promising way to assemble anisotropic building blocks from constituent colloidal spheres.

Free oscillations in a climate model with ice-sheet dynamics

NASA Technical Reports Server (NTRS)

Kallen, E.; Crafoord, C.; Ghil, M.

1979-01-01

A study of stable periodic solutions to a simple nonlinear model of the ocean-atmosphere-ice system is presented. The model has two dependent variables: ocean-atmosphere temperature and latitudinal extent of the ice cover. No explicit dependence on latitude is considered in the model. Hence all variables depend only on time and the model consists of a coupled set of nonlinear ordinary differential equations. The globally averaged ocean-atmosphere temperature in the model is governed by the radiation balance. The reflectivity to incoming solar radiation, i.e., the planetary albedo, includes separate contributions from sea ice and from continental ice sheets. The major physical mechanisms active in the model are (1) albedo-temperature feedback, (2) continental ice-sheet dynamics and (3) precipitation-rate variations. The model has three-equilibrium solutions, two of which are linearly unstable, while one is linearly stable. For some choices of parameters, the stability picture changes and sustained, finite-amplitude oscillations obtain around the previously stable equilibrium solution. The physical interpretation of these oscillations points to the possibility of internal mechanisms playing a role in glaciation cycles.

X-ray Thomson Scattering in Warm Dense Matter without the Chihara Decomposition.

PubMed

Baczewski, A D; Shulenburger, L; Desjarlais, M P; Hansen, S B; Magyar, R J

2016-03-18

X-ray Thomson scattering is an important experimental technique used to measure the temperature, ionization state, structure, and density of warm dense matter (WDM). The fundamental property probed in these experiments is the electronic dynamic structure factor. In most models, this is decomposed into three terms [J. Chihara, J. Phys. F 17, 295 (1987)] representing the response of tightly bound, loosely bound, and free electrons. Accompanying this decomposition is the classification of electrons as either bound or free, which is useful for gapped and cold systems but becomes increasingly questionable as temperatures and pressures increase into the WDM regime. In this work we provide unambiguous first principles calculations of the dynamic structure factor of warm dense beryllium, independent of the Chihara form, by treating bound and free states under a single formalism. The computational approach is real-time finite-temperature time-dependent density functional theory (TDDFT) being applied here for the first time to WDM. We compare results from TDDFT to Chihara-based calculations for experimentally relevant conditions in shock-compressed beryllium.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kubo, Jisuke; Yamada, Masatoshi; Institut für Theoretische Physik, Universität Heidelberg,Philosophenweg 16, 69120 Heidelberg

We assume that the origin of the electroweak (EW) scale is a gauge-invariant scalar-bilinear condensation in a strongly interacting non-abelian gauge sector, which is connected to the standard model via a Higgs portal coupling. The dynamical scale genesis appears as a phase transition at finite temperature, and it can produce a gravitational wave (GW) background in the early Universe. We find that the critical temperature of the scale phase transition lies above that of the EW phase transition and below few O(100) GeV and it is strongly first-order. We calculate the spectrum of the GW background and find the scalemore » phase transition is strong enough that the GW background can be observed by DECIGO.« less

Theory of low transitions in CO discharge lasers

NASA Technical Reports Server (NTRS)

Sidney, B. D.; Mcinuille, R. M.; Smith, N. S.; Hassan, H. A.

1976-01-01

A self consistent theoretical model which couples the electron and heavy particle finite rate kinetics with the optical and fluid dynamic processes has been employed to identify the various parameters and explain the mechanism responsible for producing low lying transitions in slow flowing CO lasers. It is found that lasing on low lying transitions can be achieved at low temperatures for low pressures (or low flow rates) together with high partial pressures of the He and N2. The role of N2 has been identified as an additive responsible for reducing the electron temperature to a range where the transfer of electrical power to the lower vibrational modes of CO is optimum.

Finite-element reentry heat-transfer analysis of space shuttle Orbiter

NASA Technical Reports Server (NTRS)

Ko, William L.; Quinn, Robert D.; Gong, Leslie

1986-01-01

A structural performance and resizing (SPAR) finite-element thermal analysis computer program was used in the heat-transfer analysis of the space shuttle orbiter subjected to reentry aerodynamic heating. Three wing cross sections and one midfuselage cross section were selected for the thermal analysis. The predicted thermal protection system temperatures were found to agree well with flight-measured temperatures. The calculated aluminum structural temperatures also agreed reasonably well with the flight data from reentry to touchdown. The effects of internal radiation and of internal convection were found to be significant. The SPAR finite-element solutions agreed reasonably well with those obtained from the conventional finite-difference method.

Water clusters adsorbed on polycyclic aromatic hydrocarbons: Energetics and conformational dynamics

NASA Astrophysics Data System (ADS)

Simon, Aude; Spiegelman, Fernand

2013-05-01

In this work, we present some classical molecular dynamics (MD) simulations and finite temperature infrared (IR) spectra of water clusters adsorbed on coronene (C24H12), a compact polycyclic aromatic hydrocarbon (PAH). The potential energy surface is obtained within the self-consistent-charge density-functional based tight-binding approach with modifications insuring the correct description of water-water and water-PAH interactions. This scheme is benchmarked for the minimal energy structures of (C24H12)(H2O)n (n = 3-10) against density-functional theory (DFT) calculations and for the low-energy isomers of (H2O)6 and (C6H6)(H2O)3 against correlated wavefunction and DFT calculations. A detailed study of the low energy isomers of (C24H12)(H2O)3, 6 complexes is then provided. On-the-fly Born-Oppenheimer MD simulations are performed in the temperature T range 10-350 K for (C24H12)(H2O)n (n = 3-7) complexes. The description of the evolution of the systems with T is provided with emphasis on (C24H12)(H2O)n (n = 3,6). For T in the range 50-150 K, isomerisation processes are observed and when T increases, a solid-to-liquid phase-change like behavior is shown. The desorption of one water molecule is frequently observed at 300 K. The isomerisation processes are evidenced on the finite temperature IR spectra and the results are presented for (C24H12)(H2O)n (n = 3,6). A signature for the edge-coordination of the water cluster on the PAH is also proposed.

High-frequency sum rules for classical one-component plasma in a magnetic field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Genga, R.O.

A high-frequency sum-rule expansion is derived for all elements of a classical plasma dielectric tensor in the presence of an external magnetic field. Omega/sub 4//sup 13/ is found to be the only coefficient of omega/sup -4/ that has no correlational and finite-radiation-temperature contributions. The finite-radiation-temperature effect results in an upward renormalization of the frequencies of the modes; it also leads to either reduction of the negative correlational effect on the positive thermal dispersion or, together with correlation, enhancement of the positive thermal dispersion for finite k, depending on the direction of propagation. Further, for the extraordinary mode, the finite-radiation-temperature effectmore » increases the positive refractive dispersion for finite k.« less

Bubble Dynamics on a Heated Surface

NASA Technical Reports Server (NTRS)

Kassemi, Mohammad; Rashidnia, Nasser

1996-01-01

In this work, we study the combined thermocapillary and natural convective flow generated by a bubble on a heated solid surface. The interaction between gas and vapor bubbles with the surrounding fluid is of interest for both space and ground-based processing. On earth, the volumetric forces are dominant, especially, in apparatuses with large volume to surface ratio. But in the reduced gravity environment of orbiting spacecraft, surface forces become more important and the effects of Marangoni convection are easily unmasked. In order to delineate the roles of the various interacting phenomena, a combined numerical-experimental approach is adopted. The temperature field is visualized using Mach-Zehnder interferometry and the flow field is observed by a laser sheet flow visualization technique. A finite element numerical model is developed which solves the two-dimensional momentum and energy equations and includes the effects of bubble surface deformation. Steady state temperature and velocity fields predicted by the finite element model are in excellent qualitative agreement with the experimental results. A parametric study of the interaction between Marangoni and natural convective flows including conditions pertinent to microgravity space experiments is presented. Numerical simulations clearly indicate that there is a considerable difference between 1-g and low-g temperature and flow fields induced by the bubble.

Heat pipe dynamic behavior

NASA Technical Reports Server (NTRS)

Issacci, F.; Roche, G. L.; Klein, D. B.; Catton, I.

1988-01-01

The vapor flow in a heat pipe was mathematically modeled and the equations governing the transient behavior of the core were solved numerically. The modeled vapor flow is transient, axisymmetric (or two-dimensional) compressible viscous flow in a closed chamber. The two methods of solution are described. The more promising method failed (a mixed Galerkin finite difference method) whereas a more common finite difference method was successful. Preliminary results are presented showing that multi-dimensional flows need to be treated. A model of the liquid phase of a high temperature heat pipe was developed. The model is intended to be coupled to a vapor phase model for the complete solution of the heat pipe problem. The mathematical equations are formulated consistent with physical processes while allowing a computationally efficient solution. The model simulates time dependent characteristics of concern to the liquid phase including input phase change, output heat fluxes, liquid temperatures, container temperatures, liquid velocities, and liquid pressure. Preliminary results were obtained for two heat pipe startup cases. The heat pipe studied used lithium as the working fluid and an annular wick configuration. Recommendations for implementation based on the results obtained are presented. Experimental studies were initiated using a rectangular heat pipe. Both twin beam laser holography and laser Doppler anemometry were investigated. Preliminary experiments were completed and results are reported.

On the room-temperature phase diagram of high pressure hydrogen: an ab initio molecular dynamics perspective and a diffusion Monte Carlo study.

PubMed

Chen, Ji; Ren, Xinguo; Li, Xin-Zheng; Alfè, Dario; Wang, Enge

2014-07-14

The finite-temperature phase diagram of hydrogen in the region of phase IV and its neighborhood was studied using the ab initio molecular dynamics (MD) and the ab initio path-integral molecular dynamics (PIMD). The electronic structures were analyzed using the density-functional theory (DFT), the random-phase approximation, and the diffusion Monte Carlo (DMC) methods. Taking the state-of-the-art DMC results as benchmark, comparisons of the energy differences between structures generated from the MD and PIMD simulations, with molecular and dissociated hydrogens, respectively, in the weak molecular layers of phase IV, indicate that standard functionals in DFT tend to underestimate the dissociation barrier of the weak molecular layers in this mixed phase. Because of this underestimation, inclusion of the quantum nuclear effects (QNEs) in PIMD using electronic structures generated with these functionals leads to artificially dissociated hydrogen layers in phase IV and an error compensation between the neglect of QNEs and the deficiencies of these functionals in standard ab initio MD simulations exists. This analysis partly rationalizes why earlier ab initio MD simulations complement so well the experimental observations. The temperature and pressure dependencies for the stability of phase IV were also studied in the end and compared with earlier results.

Structure and conformational dynamics of scaffolded DNA origami nanoparticles

DTIC Science & Technology

2017-05-08

all-atom molecular dynamics and coarse-grained finite element modeling to DX-based nanoparticles to elucidate their fine-scale and global conforma... finite element (FE) modeling approach CanDo is also routinely used to predict the 3D equilibrium conformation of programmed DNA assemblies based on a...model with both experimental cryo-electron microscopy (cryo-EM) data and all-atom modeling. MATERIALS AND METHODS Lattice-free finite element model

Phase transitions in Ising models on directed networks

NASA Astrophysics Data System (ADS)

Lipowski, Adam; Ferreira, António Luis; Lipowska, Dorota; Gontarek, Krzysztof

2015-11-01

We examine Ising models with heat-bath dynamics on directed networks. Our simulations show that Ising models on directed triangular and simple cubic lattices undergo a phase transition that most likely belongs to the Ising universality class. On the directed square lattice the model remains paramagnetic at any positive temperature as already reported in some previous studies. We also examine random directed graphs and show that contrary to undirected ones, percolation of directed bonds does not guarantee ferromagnetic ordering. Only above a certain threshold can a random directed graph support finite-temperature ferromagnetic ordering. Such behavior is found also for out-homogeneous random graphs, but in this case the analysis of magnetic and percolative properties can be done exactly. Directed random graphs also differ from undirected ones with respect to zero-temperature freezing. Only at low connectivity do they remain trapped in a disordered configuration. Above a certain threshold, however, the zero-temperature dynamics quickly drives the model toward a broken symmetry (magnetized) state. Only above this threshold, which is almost twice as large as the percolation threshold, do we expect the Ising model to have a positive critical temperature. With a very good accuracy, the behavior on directed random graphs is reproduced within a certain approximate scheme.

Temperature Dependent Modal Test/Analysis Correlation of X-34 Fastrac Composite Rocket Nozzle

NASA Technical Reports Server (NTRS)

Brown, Andrew M.; Brunty, Joseph A. (Technical Monitor)

2001-01-01

A unique high temperature modal test and model correlation/update program has been performed on the composite nozzle of the FASTRAC engine for the NASA X-34 Reusable Launch Vehicle. The program was required to provide an accurate high temperature model of the nozzle for incorporation into the engine system structural dynamics model for loads calculation; this model is significantly different from the ambient case due to the large decrease in composite stiffness properties due to heating. The high-temperature modal test was performed during a hot-fire test of the nozzle. Previously, a series of high fidelity modal tests and finite element model correlation of the nozzle in a free-free configuration had been performed. This model was then attached to a modal-test verified model of the engine hot-fire test stand and the ambient system mode shapes were identified. A reduced set of accelerometers was then attached to the nozzle, the engine fired full-duration, and the frequency peaks corresponding to the ambient nozzle modes individually isolated and tracked as they decreased during the test. To update the finite-element model of the nozzle to these frequency curves, the percentage differences of the anisotropic composite moduli due to temperature variation from ambient, which had been used in the initial modeling and which were obtained by small sample coupon testing, were multiplied by an iteratively determined constant factor. These new properties were used to create high-temperature nozzle models corresponding to 10 second engine operation increments and tied into the engine system model for loads determination.

Exploring connections between statistical mechanics and Green's functions for realistic systems: Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green's function

NASA Astrophysics Data System (ADS)

Welden, Alicia Rae; Rusakov, Alexander A.; Zgid, Dominika

2016-11-01

Including finite-temperature effects from the electronic degrees of freedom in electronic structure calculations of semiconductors and metals is desired; however, in practice it remains exceedingly difficult when using zero-temperature methods, since these methods require an explicit evaluation of multiple excited states in order to account for any finite-temperature effects. Using a Matsubara Green's function formalism remains a viable alternative, since in this formalism it is easier to include thermal effects and to connect the dynamic quantities such as the self-energy with static thermodynamic quantities such as the Helmholtz energy, entropy, and internal energy. However, despite the promising properties of this formalism, little is known about the multiple solutions of the non-linear equations present in the self-consistent Matsubara formalism and only a few cases involving a full Coulomb Hamiltonian were investigated in the past. Here, to shed some light onto the iterative nature of the Green's function solutions, we self-consistently evaluate the thermodynamic quantities for a one-dimensional (1D) hydrogen solid at various interatomic separations and temperatures using the self-energy approximated to second-order (GF2). At many points in the phase diagram of this system, multiple phases such as a metal and an insulator exist, and we are able to determine the most stable phase from the analysis of Helmholtz energies. Additionally, we show the evolution of the spectrum of 1D boron nitride to demonstrate that GF2 is capable of qualitatively describing the temperature effects influencing the size of the band gap.

Finite Element Modeling of Non-linear Coupled Interacting Fault System

NASA Astrophysics Data System (ADS)

Xing, H. L.; Zhang, J.; Wyborn, D.

2009-04-01

PANDAS - Parallel Adaptive static/dynamic Nonlinear Deformation Analysis System - a novel supercomputer simulation tool is developed for simulating the highly non-linear coupled geomechanical-fluid flow-thermal systems involving heterogeneously fractured geomaterials. PANDAS includes the following key components: Pandas/Pre, ESyS_Crustal, Pandas/Thermo, Pandas/Fluid and Pandas/Post as detailed in the following: • Pandas/Pre is developed to visualise the microseismicity events recorded during the hydraulic stimulation process to further evaluate the fracture location and evolution and geological setting of a certain reservoir, and then generate the mesh by it and/or other commercial graphics software (such as Patran) for the further finite element analysis of various cases; The Delaunay algorithm is applied as a suitable method for mesh generation using such a point set; • ESyS_Crustal is a finite element code developed for the interacting fault system simulation, which employs the adaptive static/dynamic algorithm to simulate the dynamics and evolution of interacting fault systems and processes that are relevant on short to mediate time scales in which several dynamic phenomena related with stick-slip instability along the faults need to be taken into account, i.e. (a). slow quasi-static stress accumulation, (b) rapid dynamic rupture, (c) wave propagation and (d) corresponding stress redistribution due to the energy release along the multiple fault boundaries; those are needed to better describe ruputure/microseimicity/earthquake related phenomena with applications in earthquake forecasting, hazard quantification, exploration, and environmental problems. It has been verified with various available experimental results[1-3]; • Pandas/Thermo is a finite element method based module for the thermal analysis of the fractured porous media; the temperature distribution is calculated from the heat transfer induced by the thermal boundary conditions without/with the coupled fluid effects and the geomechanical energy conversion for the pure/coupled thermal analysis. • Pandas/Fluid is a finite element method based module for simulating the fluid flow in the fractured porous media; the fluid flow velocity and pressure are calculated from energy equilibrium equations without/together with the coupling effects of the thermal and solid rock deformation for an independent/coupled fluid flow analysis; • Pandas/Post is to visualise the simulation results through the integration of VTK and/or Patran. All the above modules can be used independently/together to simulate individual/coupled phenomena (such as interacting fault system dynamics, heat flow and fluid flow) without/with coupling effects. PANDAS has been applied to the following issues: • visualisation of the microseismic events to monitor and determine where/how the underground rupture proceeds during a hydraulic stimulation, to generate the mesh using the recorded data for determining the domain of the ruptured zone and to evaluate the material parameters (i.e. the permeability) for the further numerical analysis; • interacting fault system simulation to determine the relevant complicated dynamic rupture process. • geomechanical-fluid flow coupling analysis to investigate the interactions between fluid flow and deformation in the fractured porous media under different loading conditions. • thermo-fluid flow coupling analysis of a fractured geothermal reservoir system. PANDAS will be further developed for a multiscale simulation of multiphase dynamic behaviour for a certain fractured geothermal reservoir. More details and additional application examples will be given during the presentation. References [1] Xing, H. L., Makinouchi, A. and Mora, P. (2007). Finite element modeling of interacting fault system, Physics of the Earth and Planetary Interiors, 163, 106-121.doi:10.1016/j.pepi.2007.05.006 [2] Xing, H. L., Mora, P., Makinouchi, A. (2006). An unified friction description and its application to simulation of frictional instability using finite element method. Philosophy Magazine, 86, 3453-3475 [3] Xing, H. L., Mora, P.(2006). Construction of an intraplate fault system model of South Australia, and simulation tool for the iSERVO institute seed project.. Pure and Applied Geophysics. 163, 2297-2316. DOI 10.1007/s00024-006-0127-x

High frequency dynamic engine simulation. [TF-30 engine

NASA Technical Reports Server (NTRS)

Schuerman, J. A.; Fischer, K. E.; Mclaughlin, P. W.

1977-01-01

A digital computer simulation of a mixed flow, twin spool turbofan engine was assembled to evaluate and improve the dynamic characteristics of the engine simulation to disturbance frequencies of at least 100 Hz. One dimensional forms of the dynamic mass, momentum and energy equations were used to model the engine. A TF30 engine was simulated so that dynamic characteristics could be evaluated against results obtained from testing of the TF30 engine at the NASA Lewis Research Center. Dynamic characteristics of the engine simulation were improved by modifying the compression system model. Modifications to the compression system model were established by investigating the influence of size and number of finite dynamic elements. Based on the results of this program, high frequency engine simulations using finite dynamic elements can be assembled so that the engine dynamic configuration is optimum with respect to dynamic characteristics and computer execution time. Resizing of the compression systems finite elements improved the dynamic characteristics of the engine simulation but showed that additional refinements are required to obtain close agreement simulation and actual engine dynamic characteristics.

Finite element analysis in fluids; Proceedings of the Seventh International Conference on Finite Element Methods in Flow Problems, University of Alabama, Huntsville, Apr. 3-7, 1989

NASA Technical Reports Server (NTRS)

Chung, T. J. (Editor); Karr, Gerald R. (Editor)

1989-01-01

Recent advances in computational fluid dynamics are examined in reviews and reports, with an emphasis on finite-element methods. Sections are devoted to adaptive meshes, atmospheric dynamics, combustion, compressible flows, control-volume finite elements, crystal growth, domain decomposition, EM-field problems, FDM/FEM, and fluid-structure interactions. Consideration is given to free-boundary problems with heat transfer, free surface flow, geophysical flow problems, heat and mass transfer, high-speed flow, incompressible flow, inverse design methods, MHD problems, the mathematics of finite elements, and mesh generation. Also discussed are mixed finite elements, multigrid methods, non-Newtonian fluids, numerical dissipation, parallel vector processing, reservoir simulation, seepage, shallow-water problems, spectral methods, supercomputer architectures, three-dimensional problems, and turbulent flows.

Dynamic Response of Finite Length Maglev Vehicles Subjected to Crosswind Gusts

DOT National Transportation Integrated Search

1980-03-01

This report presents a two-degree-of-freedom model for magnetically levitated finite-length vehicles incorporating sway and yaw dynamics. Aerodynamic lateral forces and yawing moments on the vehicle resulting from constant speed wind gusts were compu...

Finite element formulation with embedded weak discontinuities for strain localization under dynamic conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jin, Tao; Mourad, Hashem M.; Bronkhorst, Curt A.

Here, we present an explicit finite element formulation designed for the treatment of strain localization under highly dynamic conditions. We also used a material stability analysis to detect the onset of localization behavior. Finite elements with embedded weak discontinuities are employed with the aim of representing subsequent localized deformation accurately. The formulation and its algorithmic implementation are described in detail. Numerical results are presented to illustrate the usefulness of this computational framework in the treatment of strain localization under highly dynamic conditions, and to examine its performance characteristics in the context of two-dimensional plane-strain problems.

Finite element formulation with embedded weak discontinuities for strain localization under dynamic conditions

DOE PAGES

Jin, Tao; Mourad, Hashem M.; Bronkhorst, Curt A.; ...

2017-09-13

Here, we present an explicit finite element formulation designed for the treatment of strain localization under highly dynamic conditions. We also used a material stability analysis to detect the onset of localization behavior. Finite elements with embedded weak discontinuities are employed with the aim of representing subsequent localized deformation accurately. The formulation and its algorithmic implementation are described in detail. Numerical results are presented to illustrate the usefulness of this computational framework in the treatment of strain localization under highly dynamic conditions, and to examine its performance characteristics in the context of two-dimensional plane-strain problems.

Application of finite-element methods to dynamic analysis of flexible spatial and co-planar linkage systems, part 2

NASA Technical Reports Server (NTRS)

Dubowsky, Steven

1989-01-01

An approach is described to modeling the flexibility effects in spatial mechanisms and manipulator systems. The method is based on finite element representations of the individual links in the system. However, it should be noted that conventional finite element methods and software packages will not handle the highly nonlinear dynamic behavior of these systems which results form their changing geometry. In order to design high-performance lightweight systems and their control systems, good models of their dynamic behavior which include the effects of flexibility are required.

Kinetic description of rotating Tokamak plasmas with anisotropic temperatures in the collisionless regime

NASA Astrophysics Data System (ADS)

Cremaschini, Claudio; Tessarotto, Massimo

2011-11-01

A largely unsolved theoretical issue in controlled fusion research is the consistent kinetic treatment of slowly-time varying plasma states occurring in collisionless and magnetized axisymmetric plasmas. The phenomenology may include finite pressure anisotropies as well as strong toroidal and poloidal differential rotation, characteristic of Tokamak plasmas. Despite the fact that physical phenomena occurring in fusion plasmas depend fundamentally on the microscopic particle phase-space dynamics, their consistent kinetic treatment remains still essentially unchallenged to date. The goal of this paper is to address the problem within the framework of Vlasov-Maxwell description. The gyrokinetic treatment of charged particles dynamics is adopted for the construction of asymptotic solutions for the quasi-stationary species kinetic distribution functions. These are expressed in terms of the particle exact and adiabatic invariants. The theory relies on a perturbative approach, which permits to construct asymptotic analytical solutions of the Vlasov-Maxwell system. In this way, both diamagnetic and energy corrections are included consistently into the theory. In particular, by imposing suitable kinetic constraints, the existence of generalized bi-Maxwellian asymptotic kinetic equilibria is pointed out. The theory applies for toroidal rotation velocity of the order of the ion thermal speed. These solutions satisfy identically also the constraints imposed by the Maxwell equations, i.e., quasi-neutrality and Ampere's law. As a result, it is shown that, in the presence of nonuniform fluid and EM fields, these kinetic equilibria can sustain simultaneously toroidal differential rotation, quasi-stationary finite poloidal flows and temperature anisotropy.

Interplay of stereoelectronic and enviromental effects in tuning the structural and magnetic properties of a prototypical spin probe: further insights from a first principle dynamical approach.

PubMed

Pavone, Michele; Cimino, Paola; De Angelis, Filippo; Barone, Vincenzo

2006-04-05

The nitrogen isotropic hyperfine coupling constant (hcc) and the g tensor of a prototypical spin probe (di-tert-butyl nitroxide, DTBN) in aqueous solution have been investigated by means of an integrated computational approach including Car-Parrinello molecular dynamics and quantum mechanical calculations involving a discrete-continuum embedding. The quantitative agreement between computed and experimental parameters fully validates our integrated approach. Decoupling of the structural, dynamical, and environmental contributions acting onto the spectral observables allows an unbiased judgment of the role played by different effects in determining the overall experimental observables and highlights the importance of finite-temperature vibrational averaging. Together with their intrinsic interest, our results pave the route toward more reliable interpretations of EPR parameters of complex systems of biological and technological relevance.

Nonperturbative finite-temperature Yang-Mills theory

NASA Astrophysics Data System (ADS)

Cyrol, Anton K.; Mitter, Mario; Pawlowski, Jan M.; Strodthoff, Nils

2018-03-01

We present nonperturbative correlation functions in Landau-gauge Yang-Mills theory at finite temperature. The results are obtained from the functional renormalisation group within a self-consistent approximation scheme. In particular, we compute the magnetic and electric components of the gluon propagator, and the three- and four-gluon vertices. We also show the ghost propagator and the ghost-gluon vertex at finite temperature. Our results for the propagators are confronted with lattice simulations and our Debye mass is compared to hard thermal loop perturbation theory.

REMARKS ON THE MAXIMUM ENTROPY METHOD APPLIED TO FINITE TEMPERATURE LATTICE QCD.

DOE Office of Scientific and Technical Information (OSTI.GOV)

UMEDA, T.; MATSUFURU, H.

2005-07-25

We make remarks on the Maximum Entropy Method (MEM) for studies of the spectral function of hadronic correlators in finite temperature lattice QCD. We discuss the virtues and subtlety of MEM in the cases that one does not have enough number of data points such as at finite temperature. Taking these points into account, we suggest several tests which one should examine to keep the reliability for the results, and also apply them using mock and lattice QCD data.

Dynamical Casimir effect in stochastic systems: Photon harvesting through noise

NASA Astrophysics Data System (ADS)

Román-Ancheyta, Ricardo; Ramos-Prieto, Irán; Perez-Leija, Armando; Busch, Kurt; León-Montiel, Roberto de J.

2017-09-01

We theoretically investigate the dynamical Casimir effect in a single-mode cavity endowed with a driven off-resonant mirror. We explore the dynamics of photon generation as a function of the ratio between the cavity mode and the mirror's driving frequency. Interestingly, we find that this ratio defines a threshold—which we referred to as a metal-insulator phase transition—between exponential growth and low photon production. The low photon production is due to Bloch-like oscillations that produce a strong localization of the initial vacuum state, thus preventing higher generation of photons. To break localization of the vacuum state and enhance the photon generation, we impose a dephasing mechanism, based on dynamic disorder, into the driving frequency of the mirror. Additionally, we explore the effects of finite temperature on the photon production. Concurrently, we propose a classical analog of the dynamical Casimir effect in engineered photonic lattices, where the propagation of classical light emulates the photon generation from the quantum vacuum of a single-mode tunable cavity.

Impact of finite rate chemistry on the hydrodynamic stability of shear flows in turbulent lean premixed combustion

NASA Astrophysics Data System (ADS)

Dagan, Yuval; Ghoniem, Ahmed

2017-11-01

Recent experimental observations show that the dynamic response of a reactive flow is strongly impacted by the fuel chemistry. In order to gain insight into some of the underlying mechanisms we formulate a new linear stability model that incorporates the impact of finite rate chemistry on the hydrodynamic stability of shear flows. Contrary to previous studies which typically assume that the velocity field is independent of the kinetic rates, the velocity field in our study is coupled with the temperature field. Using this formulation, we reproduce previous results, e.g., most unstable global modes, obtained for non-reacting shear flow. Moreover, we show that these modes are significantly altered in frequency and gain by the presence of a reaction region within the shear layer. This qualitatively agrees with results of our recent experimental and numerical studies, which show that the flame surface location relative to the shear layer influences the stability characteristics in combustion tunnels. This study suggests a physical explanation for the observed impact of finite rate chemistry on shear flow stability.

The Generalized Hellmann-Feynman Theorem Approach to Quantum Effects of Mesoscopic Complicated Coupling Circuit at Finite Temperature

NASA Astrophysics Data System (ADS)

Wang, Xiu-Xia

2016-02-01

By employing the generalized Hellmann-Feynman theorem, the quantization of mesoscopic complicated coupling circuit is proposed. The ensemble average energy, the energy fluctuation and the energy distribution are investigated at finite temperature. It is shown that the generalized Hellmann-Feynman theorem plays the key role in quantizing a mesoscopic complicated coupling circuit at finite temperature, and when the temperature is lower than the specific temperature, the value of (\\vartriangle {hat {H}})2 is almost zero and the values of e and (\\vartriangle hat {{H}})2are basically constant, but while the temperature rises to the specific temperature, both of them move upward rapidly. The energy fluctuation of the system becomes larger when the coupling inductance is larger or the coupling capacitance is smaller.

Transport properties of bilayer graphene due to charged impurity scattering: Temperature-dependent screening and substrate effects

NASA Astrophysics Data System (ADS)

Linh, Dang Khanh; Khanh, Nguyen Quoc

2018-03-01

We calculate the zero-temperature conductivity of bilayer graphene (BLG) impacted by Coulomb impurity scattering using four different screening models: unscreened, Thomas-Fermi (TF), overscreened and random phase approximation (RPA). We also calculate the conductivity and thermal conductance of BLG using TF, zero- and finite-temperature RPA screening functions. We find large differences between the results of the models and show that TF and finite-temperature RPA give similar results for diffusion thermopower Sd. Using the finite-temperature RPA, we calculate temperature and density dependence of Sd in BLG on SiO2, HfO2 substrates and suspended BLG for different values of interlayer distance c and distance between the first layer and the substrate d.

The Impact of Varying the Physics Grid Resolution Relative to the Dynamical Core Resolution in CAM-SE-CSLAM

NASA Astrophysics Data System (ADS)

Herrington, A. R.; Lauritzen, P. H.; Reed, K. A.

2017-12-01

The spectral element dynamical core of the Community Atmosphere Model (CAM) has recently been coupled to an approximately isotropic, finite-volume grid per implementation of the conservative semi-Lagrangian multi-tracer transport scheme (CAM-SE-CSLAM; Lauritzen et al. 2017). In this framework, the semi-Lagrangian transport of tracers are computed on the finite-volume grid, while the adiabatic dynamics are solved using the spectral element grid. The physical parameterizations are evaluated on the finite-volume grid, as opposed to the unevenly spaced Gauss-Lobatto-Legendre nodes of the spectral element grid. Computing the physics on the finite-volume grid reduces numerical artifacts such as grid imprinting, possibly because the forcing terms are no longer computed at element boundaries where the resolved dynamics are least smooth. The separation of the physics grid and the dynamics grid allows for a unique opportunity to understand the resolution sensitivity in CAM-SE-CSLAM. The observed large sensitivity of CAM to horizontal resolution is a poorly understood impediment to improved simulations of regional climate using global, variable resolution grids. Here, a series of idealized moist simulations are presented in which the finite-volume grid resolution is varied relative to the spectral element grid resolution in CAM-SE-CSLAM. The simulations are carried out at multiple spectral element grid resolutions, in part to provide a companion set of simulations, in which the spectral element grid resolution is varied relative to the finite-volume grid resolution, but more generally to understand if the sensitivity to the finite-volume grid resolution is consistent across a wider spectrum of resolved scales. Results are interpreted in the context of prior ideas regarding resolution sensitivity of global atmospheric models.

Friedberg-Lee model at finite temperature and density

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mao Hong; CCAST; Yao Minjie

2008-06-15

The Friedberg-Lee model is studied at finite temperature and density. By using the finite temperature field theory, the effective potential of the Friedberg-Lee model and the bag constant B(T) and B(T,{mu}) have been calculated at different temperatures and densities. It is shown that there is a critical temperature T{sub C}{approx_equal}106.6 MeV when {mu}=0 MeV and a critical chemical potential {mu}{approx_equal}223.1 MeV for fixing the temperature at T=50 MeV. We also calculate the soliton solutions of the Friedberg-Lee model at finite temperature and density. It turns out that when T{<=}T{sub C} (or {mu}{<=}{mu}{sub C}), there is a bag constant B(T) [ormore » B(T,{mu})] and the soliton solutions are stable. However, when T>T{sub C} (or {mu}>{mu}{sub C}) the bag constant B(T)=0 MeV [or B(T,{mu})=0 MeV] and there is no soliton solution anymore, therefore, the confinement of quarks disappears quickly.« less

Finite elements and fluid dynamics. [instability effects on solution of nonlinear equations

NASA Technical Reports Server (NTRS)

Fix, G.

1975-01-01

Difficulties concerning a use of the finite element method in the solution of the nonlinear equations of fluid dynamics are partly related to various 'hidden' instabilities which often arise in fluid calculations. The instabilities are typically due to boundary effects or nonlinearities. It is shown that in certain cases these instabilities can be avoided if certain conservation laws are satisfied, and that the latter are often intimately related to finite elements.

Improved Healing of Large, Osseous, Segmental Defects by Reverse Dynamization: Evaluation in a Sheep Model

DTIC Science & Technology

2017-12-01

reverse dynamization. This was supplemented by finite element analysis and the use of a strain gauge. This aim was successfully completed, with the...testing deformation results for model validation. Development of a Finite Element (FE) model was conducted through ANSYS 16 to help characterize...Fixators were characterized through mechanical testing by sawbone and ovine cadaver tibiae samples, and data was used to validate a finite element

Development and application of a technique for reducing airframe finite element models for dynamics analysis

NASA Technical Reports Server (NTRS)

Hashemi-Kia, Mostafa; Toossi, Mostafa

1990-01-01

A computational procedure for the reduction of large finite element models was developed. This procedure is used to obtain a significantly reduced model while retaining the essential global dynamic characteristics of the full-size model. This reduction procedure is applied to the airframe finite element model of AH-64A Attack Helicopter. The resulting reduced model is then validated by application to a vibration reduction study.

Transient thermal, hydraulic, and mechanical analysis of a counter flow offset strip fin intermediate heat exchanger using an effective porous media approach

NASA Astrophysics Data System (ADS)

Urquiza, Eugenio

This work presents a comprehensive thermal hydraulic analysis of a compact heat exchanger using offset strip fins. The thermal hydraulics analysis in this work is followed by a finite element analysis (FEA) to predict the mechanical stresses experienced by an intermediate heat exchanger (IHX) during steady-state operation and selected flow transients. In particular, the scenario analyzed involves a gas-to-liquid IHX operating between high pressure helium and liquid or molten salt. In order to estimate the stresses in compact heat exchangers a comprehensive thermal and hydraulic analysis is needed. Compact heat exchangers require very small flow channels and fins to achieve high heat transfer rates and thermal effectiveness. However, studying such small features computationally contributes little to the understanding of component level phenomena and requires prohibitive computational effort using computational fluid dynamics (CFD). To address this issue, the analysis developed here uses an effective porous media (EPM) approach; this greatly reduces the computation time and produces results with the appropriate resolution [1]. This EPM fluid dynamics and heat transfer computational code has been named the Compact Heat Exchanger Explicit Thermal and Hydraulics (CHEETAH) code. CHEETAH solves for the two-dimensional steady-state and transient temperature and flow distributions in the IHX including the complicating effects of temperature-dependent fluid thermo-physical properties. Temperature- and pressure-dependent fluid properties are evaluated by CHEETAH and the thermal effectiveness of the IHX is also calculated. Furthermore, the temperature distribution can then be imported into a finite element analysis (FEA) code for mechanical stress analysis using the EPM methods developed earlier by the University of California, Berkeley, for global and local stress analysis [2]. These simulation tools will also allow the heat exchanger design to be improved through an iterative design process which will lead to a design with a reduced pressure drop, increased thermal effectiveness, and improved mechanical performance as it relates to creep deformation and transient thermal stresses.

An Unstructured Finite Volume Approach for Structural Dynamics in Response to Fluid Motions.

PubMed

Xia, Guohua; Lin, Ching-Long

2008-04-01

A new cell-vortex unstructured finite volume method for structural dynamics is assessed for simulations of structural dynamics in response to fluid motions. A robust implicit dual-time stepping method is employed to obtain time accurate solutions. The resulting system of algebraic equations is matrix-free and allows solid elements to include structure thickness, inertia, and structural stresses for accurate predictions of structural responses and stress distributions. The method is coupled with a fluid dynamics solver for fluid-structure interaction, providing a viable alternative to the finite element method for structural dynamics calculations. A mesh sensitivity test indicates that the finite volume method is at least of second-order accuracy. The method is validated by the problem of vortex-induced vibration of an elastic plate with different initial conditions and material properties. The results are in good agreement with existing numerical data and analytical solutions. The method is then applied to simulate a channel flow with an elastic wall. The effects of wall inertia and structural stresses on the fluid flow are investigated.

FAST TRACK COMMUNICATION: Finite-temperature magnetism in bcc Fe under compression

NASA Astrophysics Data System (ADS)

Sha, Xianwei; Cohen, R. E.

2010-09-01

We investigate the contributions of finite-temperature magnetic fluctuations to the thermodynamic properties of bcc Fe as functions of pressure. First, we apply a tight-binding total-energy model parameterized to first-principles linearized augmented plane-wave computations to examine various ferromagnetic, anti-ferromagnetic, and noncollinear spin spiral states at zero temperature. The tight-binding data are fit to a generalized Heisenberg Hamiltonian to describe the magnetic energy functional based on local moments. We then use Monte Carlo simulations to compute the magnetic susceptibility, the Curie temperature, heat capacity, and magnetic free energy. Including the finite-temperature magnetism improves the agreement with experiment for the calculated thermal expansion coefficients.

Thermal History and Mantle Dynamics of Venus

NASA Technical Reports Server (NTRS)

Hsui, Albert T.

1997-01-01

One objective of this research proposal is to develop a 3-D thermal history model for Venus. The basis of our study is a finite-element computer model to simulate thermal convection of fluids with highly temperature- and pressure-dependent viscosities in a three-dimensional spherical shell. A three-dimensional model for thermal history studies is necessary for the following reasons. To study planetary thermal evolution, one needs to consider global heat budgets of a planet throughout its evolution history. Hence, three-dimensional models are necessary. This is in contrasts to studies of some local phenomena or local structures where models of lower dimensions may be sufficient. There are different approaches to treat three-dimensional thermal convection problems. Each approach has its own advantages and disadvantages. Therefore, the choice of the various approaches is subjective and dependent on the problem addressed. In our case, we are interested in the effects of viscosities that are highly temperature dependent and that their magnitudes within the computing domain can vary over many orders of magnitude. In order to resolve the rapid change of viscosities, small grid spacings are often necessary. To optimize the amount of computing, variable grids become desirable. Thus, the finite-element numerical approach is chosen for its ability to place grid elements of different sizes over the complete computational domain. For this research proposal, we did not start from scratch and develop the finite element codes from the beginning. Instead, we adopted a finite-element model developed by Baumgardner, a collaborator of this research proposal, for three-dimensional thermal convection with constant viscosity. Over the duration supported by this research proposal, a significant amount of advancements have been accomplished.

Bose–Einstein condensation versus Dicke–Hepp–Lieb transition in an optical cavity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Piazza, Francesco, E-mail: francesco.piazza@ph.tum.de; Strack, Philipp; Zwerger, Wilhelm

We provide an exact solution for the interplay between Bose–Einstein condensation and the Dicke–Hepp–Lieb self-organization transition of an ideal Bose gas trapped inside a single-mode optical cavity and subject to a transverse laser drive. Based on an effective action approach, we determine the full phase diagram at arbitrary temperature, which features a bi-critical point where the transitions cross. We calculate the dynamically generated band structure of the atoms and the associated suppression of the critical temperature for Bose–Einstein condensation in the phase with a spontaneous periodic density modulation. Moreover, we determine the evolution of the polariton spectrum due to themore » coupling of the cavity photons and the atomic field near the self-organization transition, which is quite different above or below the Bose–Einstein condensation temperature. At low temperatures, the critical value of the Dicke–Hepp–Lieb transition decreases with temperature and thus thermal fluctuations can enhance the tendency to a periodic arrangement of the atoms. -- Highlights: •Atoms inside a driven cavity can undergo two transitions: self-organization and BEC. •The phase diagram has four phases which coexist at a bi-critical point. •Atom–cavity coupling creates a dynamical lattice for the atoms. •Finite temperature can enhance the tendency towards self-organization. •We calculate the detailed spectrum of the polaritonic excitations.« less

Advances and trends in structures and dynamics; Proceedings of the Symposium, Washington, DC, October 22-25, 1984

NASA Technical Reports Server (NTRS)

Noor, A. K. (Editor); Hayduk, R. J. (Editor)

1985-01-01

Among the topics discussed are developments in structural engineering hardware and software, computation for fracture mechanics, trends in numerical analysis and parallel algorithms, mechanics of materials, advances in finite element methods, composite materials and structures, determinations of random motion and dynamic response, optimization theory, automotive tire modeling methods and contact problems, the damping and control of aircraft structures, and advanced structural applications. Specific topics covered include structural design expert systems, the evaluation of finite element system architectures, systolic arrays for finite element analyses, nonlinear finite element computations, hierarchical boundary elements, adaptive substructuring techniques in elastoplastic finite element analyses, automatic tracking of crack propagation, a theory of rate-dependent plasticity, the torsional stability of nonlinear eccentric structures, a computation method for fluid-structure interaction, the seismic analysis of three-dimensional soil-structure interaction, a stress analysis for a composite sandwich panel, toughness criterion identification for unidirectional composite laminates, the modeling of submerged cable dynamics, and damping synthesis for flexible spacecraft structures.

Probabilistic structural analysis of space propulsion system LOX post

NASA Technical Reports Server (NTRS)

Newell, J. F.; Rajagopal, K. R.; Ho, H. W.; Cunniff, J. M.

1990-01-01

The probabilistic structural analysis program NESSUS (Numerical Evaluation of Stochastic Structures Under Stress; Cruse et al., 1988) is applied to characterize the dynamic loading and response of the Space Shuttle main engine (SSME) LOX post. The design and operation of the SSME are reviewed; the LOX post structure is described; and particular attention is given to the generation of composite load spectra, the finite-element model of the LOX post, and the steps in the NESSUS structural analysis. The results are presented in extensive tables and graphs, and it is shown that NESSUS correctly predicts the structural effects of changes in the temperature loading. The probabilistic approach also facilitates (1) damage assessments for a given failure model (based on gas temperature, heat-shield gap, and material properties) and (2) correlation of the gas temperature with operational parameters such as engine thrust.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vila, Fernando D.; Rehr, John J.; Nuzzo, Ralph G.

Supported Pt nanocatalysts generally exhibit anomalous behavior, including negative thermal expansion and large structural disorder. Finite temperature DFT/MD simulations reproduce these properties, showing that they are largely explained by a combination of thermal vibrations and low-frequency disorder. We show in this paper that a full interpretation is more complex and that the DFT/MD mean-square relative displacements (MSRD) can be further separated into vibrational disorder, “dynamic structural disorder” (DSD), and long-time equilibrium fluctuations of the structure dubbed “anomalous structural disorder” (ASD). We find that the vibrational and DSD components behave normally, increasing linearly with temperature while the ASD decreases, reflecting themore » evolution of mean nanoparticle geometry. Finally, as a consequence the usual procedure of fitting the MSRD to normal vibrations plus temperature-independent static disorder results in unphysical bond strengths and Grüneisen parameters.« less

Role of thermal two-phonon scattering for impurity dynamics in a low-dimensional Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Lausch, Tobias; Widera, Artur; Fleischhauer, Michael

2018-03-01

We numerically study the relaxation dynamics of a single, heavy impurity atom interacting with a finite one- or two-dimensional, ultracold Bose gas. While there is a clear separation of time scales between processes resulting from single- and two-phonon scattering in three spatial dimensions, the thermalization in lower dimensions is dominated by two-phonon processes. This is due to infrared divergences in the corresponding scattering rates in the thermodynamic limit, which are a manifestation of the Mermin-Wagner-Hohenberg theorem. This makes it necessary to include second-order phonon scattering above a crossover temperature T2ph . T2ph scales inversely with the system size and is much smaller than currently experimentally accessible.

Ab initio molecular dynamics simulations for the role of hydrogen in catalytic reactions of furfural on Pd(111)

NASA Astrophysics Data System (ADS)

Xue, Wenhua; Dang, Hongli; Liu, Yingdi; Jentoft, Friederike; Resasco, Daniel; Wang, Sanwu

2014-03-01

In the study of catalytic reactions of biomass, furfural conversion over metal catalysts with the presence of hydrogen has attracted wide attention. We report ab initio molecular dynamics simulations for furfural and hydrogen on the Pd(111) surface at finite temperatures. The simulations demonstrate that the presence of hydrogen is important in promoting furfural conversion. In particular, hydrogen molecules dissociate rapidly on the Pd(111) surface. As a result of such dissociation, atomic hydrogen participates in the reactions with furfural. The simulations also provide detailed information about the possible reactions of hydrogen with furfural. Supported by DOE (DE-SC0004600). This research used the supercomputer resources of the XSEDE, the NERSC Center, and the Tandy Supercomputing Center.

Efficient "on-the-fly" calculation of Raman spectra from ab-initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water.

PubMed

Partovi-Azar, Pouya; Kühne, Thomas D

2015-11-05

We present a novel computational method to accurately calculate Raman spectra from first principles. Together with an extension of the second-generation Car-Parrinello method of Kühne et al. (Phys. Rev. Lett. 2007, 98, 066401) to propagate maximally localized Wannier functions together with the nuclei, a speed-up of one order of magnitude can be observed. This scheme thus allows to routinely calculate finite-temperature Raman spectra "on-the-fly" by means of ab-initio molecular dynamics simulations. To demonstrate the predictive power of this approach we investigate the effect of hydrophobic and hydrophilic solutes in water solution on the infrared and Raman spectra. © 2015 Wiley Periodicals, Inc.

Modelling heat conduction in polycrystalline hexagonal boron-nitride films

PubMed Central

Mortazavi, Bohayra; Pereira, Luiz Felipe C.; Jiang, Jin-Wu; Rabczuk, Timon

2015-01-01

We conducted extensive molecular dynamics simulations to investigate the thermal conductivity of polycrystalline hexagonal boron-nitride (h-BN) films. To this aim, we constructed large atomistic models of polycrystalline h-BN sheets with random and uniform grain configuration. By performing equilibrium molecular dynamics (EMD) simulations, we investigated the influence of the average grain size on the thermal conductivity of polycrystalline h-BN films at various temperatures. Using the EMD results, we constructed finite element models of polycrystalline h-BN sheets to probe the thermal conductivity of samples with larger grain sizes. Our multiscale investigations not only provide a general viewpoint regarding the heat conduction in h-BN films but also propose that polycrystalline h-BN sheets present high thermal conductivity comparable to monocrystalline sheets. PMID:26286820

Physics of the Kitaev Model: Fractionalization, Dynamic Correlations, and Material Connections

NASA Astrophysics Data System (ADS)

Hermanns, M.; Kimchi, I.; Knolle, J.

2018-03-01

Quantum spin liquids have fascinated condensed matter physicists for decades because of their unusual properties such as spin fractionalization and long-range entanglement. Unlike conventional symmetry breaking, the topological order underlying quantum spin liquids is hard to detect experimentally. Even theoretical models are scarce for which the ground state is established to be a quantum spin liquid. The Kitaev honeycomb model and its generalizations to other tricoordinated lattices are chief counterexamples - they are exactly solvable, harbor a variety of quantum spin liquid phases, and are also relevant for certain transition metal compounds including the polymorphs of (Na,Li)2IrO3 iridates and RuCl3. In this review, we give an overview of the rich physics of the Kitaev model, including two-dimensional and three-dimensional fractionalization as well as dynamic correlations and behavior at finite temperatures. We discuss the different materials and argue how the Kitaev model physics can be relevant even though most materials show magnetic ordering at low temperatures.

Phase structure of NJL model with weak renormalization group

NASA Astrophysics Data System (ADS)

Aoki, Ken-Ichi; Kumamoto, Shin-Ichiro; Yamada, Masatoshi

2018-06-01

We analyze the chiral phase structure of the Nambu-Jona-Lasinio model at finite temperature and density by using the functional renormalization group (FRG). The renormalization group (RG) equation for the fermionic effective potential V (σ ; t) is given as a partial differential equation, where σ : = ψ bar ψ and t is a dimensionless RG scale. When the dynamical chiral symmetry breaking (DχSB) occurs at a certain scale tc, V (σ ; t) has singularities originated from the phase transitions, and then one cannot follow RG flows after tc. In this study, we introduce the weak solution method to the RG equation in order to follow the RG flows after the DχSB and to evaluate the dynamical mass and the chiral condensate in low energy scales. It is shown that the weak solution of the RG equation correctly captures vacuum structures and critical phenomena within the pure fermionic system. We show the chiral phase diagram on temperature, chemical potential and the four-Fermi coupling constant.

Two-Dimensional SiO2/VO2 Photonic Crystals with Statically Visible and Dynamically Infrared Modulated for Smart Window Deployment.

PubMed

Ke, Yujie; Balin, Igal; Wang, Ning; Lu, Qi; Tok, Alfred Iing Yoong; White, Timothy J; Magdassi, Shlomo; Abdulhalim, Ibrahim; Long, Yi

2016-12-07

Two-dimensional (2D) photonic structures, widely used for generating photonic band gaps (PBG) in a variety of materials, are for the first time integrated with the temperature-dependent phase change of vanadium dioxide (VO 2 ). VO 2 possesses thermochromic properties, whose potential remains unrealized due to an undesirable yellow-brown color. Here, a SiO 2 /VO 2 core/shell 2D photonic crystal is demonstrated to exhibit static visible light tunability and dynamic near-infrared (NIR) modulation. Three-dimensional (3D) finite difference time domain (FDTD) simulations predict that the transmittance can be tuned across the visible spectrum, while maintaining good solar regulation efficiency (ΔT sol = 11.0%) and high solar transmittance (T lum = 49.6%). Experiments show that the color changes of VO 2 films are accompanied by NIR modulation. This work presents a novel way to manipulate VO 2 photonic structures to modulate light transmission as a function of wavelength at different temperatures.

Universal many-body response of heavy impurities coupled to a Fermi sea: a review of recent progress

NASA Astrophysics Data System (ADS)

Schmidt, Richard; Knap, Michael; Ivanov, Dmitri A.; You, Jhih-Shih; Cetina, Marko; Demler, Eugene

2018-02-01

In this report we discuss the dynamical response of heavy quantum impurities immersed in a Fermi gas at zero and at finite temperature. Studying both the frequency and the time domain allows one to identify interaction regimes that are characterized by distinct many-body dynamics. From this theoretical study a picture emerges in which impurity dynamics is universal on essentially all time scales, and where the high-frequency few-body response is related to the long-time dynamics of the Anderson orthogonality catastrophe by Tan relations. Our theoretical description relies on different and complementary approaches: functional determinants give an exact numerical solution for time- and frequency-resolved responses, bosonization provides accurate analytical expressions at low temperatures, and the theory of Toeplitz determinants allows one to analytically predict response up to high temperatures. Using these approaches we predict the thermal decoherence rate of the fermionic system and prove that within the considered model the fastest rate of long-time decoherence is given by γ=π k_BT/4 . We show that Feshbach resonances in cold atomic systems give access to new interaction regimes where quantum effects can prevail even in the thermal regime of many-body dynamics. The key signature of this phenomenon is a crossover between different exponential decay rates of the real-time Ramsey signal. It is shown that the physics of the orthogonality catastrophe is experimentally observable up to temperatures T/T_F≲ 0.2 where it leaves its fingerprint in a power-law temperature dependence of thermal spectral weight and we review how this phenomenon is related to the physics of heavy ions in liquid {\\hspace{0pt}}3 He and the formation of Fermi polarons. The presented results are in excellent agreement with recent experiments on LiK mixtures, and we predict several new phenomena that can be tested using currently available experimental technology.

Finite-time consensus for controlled dynamical systems in network

NASA Astrophysics Data System (ADS)

Zoghlami, Naim; Mlayeh, Rhouma; Beji, Lotfi; Abichou, Azgal

2018-04-01

The key challenges in networked dynamical systems are the component heterogeneities, nonlinearities, and the high dimension of the formulated vector of state variables. In this paper, the emphasise is put on two classes of systems in network include most controlled driftless systems as well as systems with drift. For each model structure that defines homogeneous and heterogeneous multi-system behaviour, we derive protocols leading to finite-time consensus. For each model evolving in networks forming a homogeneous or heterogeneous multi-system, protocols integrating sufficient conditions are derived leading to finite-time consensus. Likewise, for the networking topology, we make use of fixed directed and undirected graphs. To prove our approaches, finite-time stability theory and Lyapunov methods are considered. As illustrative examples, the homogeneous multi-unicycle kinematics and the homogeneous/heterogeneous multi-second order dynamics in networks are studied.

Dynamical properties and extremes of Northern Hemisphere climate fields over the past 60 years

NASA Astrophysics Data System (ADS)

Faranda, Davide; Messori, Gabriele; Alvarez-Castro, M. Carmen; Yiou, Pascal

2017-12-01

Atmospheric dynamics are described by a set of partial differential equations yielding an infinite-dimensional phase space. However, the actual trajectories followed by the system appear to be constrained to a finite-dimensional phase space, i.e. a strange attractor. The dynamical properties of this attractor are difficult to determine due to the complex nature of atmospheric motions. A first step to simplify the problem is to focus on observables which affect - or are linked to phenomena which affect - human welfare and activities, such as sea-level pressure, 2 m temperature, and precipitation frequency. We make use of recent advances in dynamical systems theory to estimate two instantaneous dynamical properties of the above fields for the Northern Hemisphere: local dimension and persistence. We then use these metrics to characterize the seasonality of the different fields and their interplay. We further analyse the large-scale anomaly patterns corresponding to phase-space extremes - namely time steps at which the fields display extremes in their instantaneous dynamical properties. The analysis is based on the NCEP/NCAR reanalysis data, over the period 1948-2013. The results show that (i) despite the high dimensionality of atmospheric dynamics, the Northern Hemisphere sea-level pressure and temperature fields can on average be described by roughly 20 degrees of freedom; (ii) the precipitation field has a higher dimensionality; and (iii) the seasonal forcing modulates the variability of the dynamical indicators and affects the occurrence of phase-space extremes. We further identify a number of robust correlations between the dynamical properties of the different variables.

Non-monotonic temperature dependence of chaos-assisted diffusion in driven periodic systems

NASA Astrophysics Data System (ADS)

Spiechowicz, J.; Talkner, P.; Hänggi, P.; Łuczka, J.

2016-12-01

The spreading of a cloud of independent Brownian particles typically proceeds more effectively at higher temperatures, as it derives from the commonly known Sutherland-Einstein relation for systems in thermal equilibrium. Here, we report on a non-equilibrium situation in which the diffusion of a periodically driven Brownian particle moving in a periodic potential decreases with increasing temperature within a finite temperature window. We identify as the cause for this non-intuitive behaviour a dominant deterministic mechanism consisting of a few unstable periodic orbits embedded into a chaotic attractor together with thermal noise-induced dynamical changes upon varying temperature. The presented analysis is based on extensive numerical simulations of the corresponding Langevin equation describing the studied setup as well as on a simplified stochastic model formulated in terms of a three-state Markovian process. Because chaos exists in many natural as well as in artificial systems representing abundant areas of contemporary knowledge, the described mechanism may potentially be discovered in plentiful different contexts.

Floating stacking faults on the (111) surface of FCC metals: a finite-temperature first-principles study

NASA Astrophysics Data System (ADS)

Rechtsman, Mikael; de Gironcoli, Stefano; Ceder, Gerbrand; Marzari, Nicola

2003-03-01

The (111) surfaces of FCC metals can develop anomalous thermal expansion properties at high temperatures (e.g. for the case of Ag(111)), and display floating stacking faults during homoepitaxial growth in the presence of surfactants. Inspired by the results of high-temperature ensemble-DFT molecular dynamics simulations, we investigate here the relative stability of FCC and HCP stacking in simple and transition metals (Al, Ag, Zn), searching for a structural phase transition taking place at the surface layer in the high-temperature regime. We use a combination of total-energy structural relaxations and linear-response perturbation theory to determine the surface phonon dispersions, and then the relative free energies in the quasi-harmonic approximation. Our results in Al show that the vibrational entropy strongly favors HCP stacking, substantially offsetting the energetic cost of the stacking fault that becomes favored close to the melting temperature. Besides its fundamental interest, HCP phonon softening is relevant in determining the relative stability of small islands during homoeptiaxial growth.

Dynamic Loading of Carrara Marble in a Heated State

NASA Astrophysics Data System (ADS)

Wong, Louis Ngai Yuen; Li, Zhihuan; Kang, Hyeong Min; Teh, Cee Ing

2017-06-01

Useable land is a finite space, and with a growing global population, countries have been exploring the use of underground space as a strategic resource to sustain the growth of their society and economy. However, the effects of impact loading on rocks that have been heated, and hence the integrity of the underground structure, are still not fully understood and has not been included in current design standards. Such scenarios include traffic accidents and explosions during an underground fire. This study aims to provide a better understanding of the dynamic load capacity of Carrara marble at elevated temperatures. Dynamic uniaxial compression tests are performed on Carrara marble held at various temperatures using a split-Hopkinson Pressure Bar (SHPB) setup with varying input force. A customized oven is included in the SHPB setup to allow for testing of the marble specimens in a heated state. After the loading test, a three-wave analysis is performed to obtain the dynamic stress-strain curve of the specimen under loading. The fragments of the failed specimens were also collected and dry-sieved to obtain the particle size distribution. The results reveal that the peak stress of specimens that have been heated is negatively correlated with the heating temperature. However, the energy absorbed by the specimens at peak stress at all temperatures is similar, indicating that a significant amount of energy is dissipated via plastic deformation. Generally, fragment size is also found to show a negative correlation with heating temperature and loading pressure. However, in some cases this relationship does not hold true, probably due to the occurrence of stress shadowing. Linear Elastic Fracture Mechanics has been found to be generally applicable to specimens tested at low temperatures; but at higher temperatures, Elastic-Plastic Fracture Mechanics will give a more accurate prediction. Another contribution of this study is to show that other than the peak stress of the rock failure type, the strain history experienced by the rock during impact and the post-impact fragment size distribution are also significant distinguishing features of damage caused by dynamic loading on heated rocks.

A simulation of the atmospheric cloud physics laboratory to aid in its design and the design of the experiments within the laboratory

NASA Technical Reports Server (NTRS)

Winchester, L. W., Jr.

1980-01-01

Using the finite difference method with overrelaxation, numerical solutions of the steady-state vorticity transport equation were obtained for a continuous flow diffusion chamber of the Hudson-Squires type. The calculation neglected the effects due to temperature, gravity, and saturation. The size and shape of the manifold used to inject the aerosol laden flow were varied to obtain a design which would improve the performance of the chamber from strictly low Reynolds number (less than 20) fluid dynamical considerations.

Two-dimensional Anderson-Hubbard model in the DMFT + {Sigma} approximation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kuchinskii, E. Z., E-mail: kuchinsk@iep.uran.ru; Kuleeva, N. A.; Nekrasov, I. A.

The density of states, the dynamic (optical) conductivity, and the phase diagram of the paramagnetic two-dimensional Anderson-Hubbard model with strong correlations and disorder are analyzed within the generalized dynamical mean field theory (DMFT + {Sigma} approximation). Strong correlations are accounted by the DMFT, while disorder is taken into account via the appropriate generalization of the self-consistent theory of localization. We consider the two-dimensional system with the rectangular 'bare' density of states (DOS). The DMFT effective single-impurity problem is solved by numerical renormalization group (NRG). The 'correlated metal,' Mott insulator, and correlated Anderson insulator phases are identified from the evolution ofmore » the density of states, optical conductivity, and localization length, demonstrating both Mott-Hubbard and Anderson metal-insulator transitions in two-dimensional systems of finite size, allowing us to construct the complete zero-temperature phase diagram of the paramagnetic Anderson-Hubbard model. The localization length in our approximation is practically independent of the strength of Hubbard correlations. But the divergence of the localization length in a finite-size two-dimensional system at small disorder signifies the existence of an effective Anderson transition.« less

Design approach of an aquaculture cage system for deployment in the constructed channel flow environments of a power plant

PubMed Central

Lee, Jihoon; Fredriksson, David W.; DeCew, Judson; Drach, Andrew; Yim, Solomon C.

2018-01-01

This study provides an engineering approach for designing an aquaculture cage system for use in constructed channel flow environments. As sustainable aquaculture has grown globally, many novel techniques have been introduced such as those implemented in the global Atlantic salmon industry. The advent of several highly sophisticated analysis software systems enables the development of such novel engineering techniques. These software systems commonly include three-dimensional (3D) drafting, computational fluid dynamics, and finite element analysis. In this study, a combination of these analysis tools is applied to evaluate a conceptual aquaculture system for potential deployment in a power plant effluent channel. The channel is supposedly clean; however, it includes elevated water temperatures and strong currents. The first portion of the analysis includes the design of a fish cage system with specific net solidities using 3D drafting techniques. Computational fluid dynamics is then applied to evaluate the flow reduction through the system from the previously generated solid models. Implementing the same solid models, a finite element analysis is performed on the critical components to assess the material stresses produced by the drag force loads that are calculated from the fluid velocities. PMID:29897954

Dynamic Relaxation: A Technique for Detailed Thermo-Elastic Structural Analysis of Transportation Structures

NASA Astrophysics Data System (ADS)

Shoukry, Samir N.; William, Gergis W.; Riad, Mourad Y.; McBride, Kevyn C.

2006-08-01

Dynamic relaxation is a technique developed to solve static problems through an explicit integration in finite element. The main advantage of such a technique is the ability to solve a large problem in a relatively short time compared with the traditional implicit techniques, especially when using nonlinear material models. This paper describes the use of such a technique in analyzing large transportation structures as dowel jointed concrete pavements and 306-m-long, reinforced concrete bridge superstructure under the effect of temperature variations. The main feature of the pavement model is the detailed modeling of dowel bars and their interfaces with the surrounding concrete using extremely fine mesh of solid elements, while in the bridge structure it is the detailed modeling of the girder-deck interface as well as the bracing members between the girders. The 3DFE results were found to be in a good agreement with experimentally measured data obtained from an instrumented pavements sections and a highway bridge constructed in West Virginia. Thus, such a technique provides a good tool for analyzing the response of large structures to static loads in a fraction of the time required by traditional, implicit finite element methods.

Evaluation of the finite element fuel rod analysis code (FRANCO)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, K.; Feltus, M.A.

1994-12-31

Knowledge of temperature distribution in a nuclear fuel rod is required to predict the behavior of fuel elements during operating conditions. The thermal and mechanical properties and performance characteristics are strongly dependent on the temperature, which can vary greatly inside the fuel rod. A detailed model of fuel rod behavior can be described by various numerical methods, including the finite element approach. The finite element method has been successfully used in many engineering applications, including nuclear piping and reactor component analysis. However, fuel pin analysis has traditionally been carried out with finite difference codes, with the exception of Electric Powermore » Research Institute`s FREY code, which was developed for mainframe execution. This report describes FRANCO, a finite element fuel rod analysis code capable of computing temperature disrtibution and mechanical deformation of a single light water reactor fuel rod.« less

The application of super wavelet finite element on temperature-pressure coupled field simulation of LPG tank under jet fire

NASA Astrophysics Data System (ADS)

Zhao, Bin

2015-02-01

Temperature-pressure coupled field analysis of liquefied petroleum gas (LPG) tank under jet fire can offer theoretical guidance for preventing the fire accidents of LPG tank, the application of super wavelet finite element on it is studied in depth. First, review of related researches on heat transfer analysis of LPG tank under fire and super wavelet are carried out. Second, basic theory of super wavelet transform is studied. Third, the temperature-pressure coupled model of gas phase and liquid LPG under jet fire is established based on the equation of state, the VOF model and the RNG k-ɛ model. Then the super wavelet finite element formulation is constructed using the super wavelet scale function as interpolating function. Finally, the simulation is carried out, and results show that the super wavelet finite element method has higher computing precision than wavelet finite element method.

Cranking of Nuclei at Finite Temperature:

NASA Astrophysics Data System (ADS)

Bartel, J.; Bencheikh, K.; Quentin, P.

We present a generalization of the Extended Thomas Fermi (ETF) theory to fermionic systems at finite temperature and finite angular momentum. In fact the present approach is more general in the sense that it is able to treat an excited system of fermions subject to an external vector field which in the case of nuclear rotations, developed more extensively here, is simply ěc{r}×ěc{ω }.

Numerical simulation of high-temperature thermal contact resistance and its reduction mechanism.

PubMed

Liu, Donghuan; Zhang, Jing

2018-01-01

High-temperature thermal contact resistance (TCR) plays an important role in heat-pipe-cooled thermal protection structures due to the existence of contact interface between the embedded heat pipe and the heat resistive structure, and the reduction mechanism of thermal contact resistance is of special interests in the design of such structures. The present paper proposed a finite element model of the high-temperature thermal contact resistance based on the multi-point contact model with the consideration of temperature-dependent material properties, heat radiation through the cavities at the interface and the effect of thermal interface material (TIM), and the geometry parameters of the finite element model are determined by simple surface roughness test and experimental data fitting. The experimental results of high-temperature thermal contact resistance between superalloy GH600 and C/C composite material are employed to validate the present finite element model. The effect of the crucial parameters on the thermal contact resistance with and without TIM are also investigated with the proposed finite element model.

Bolt clampup relaxation in a graphite/epoxy laminate

NASA Technical Reports Server (NTRS)

Shivakumar, K. N.; Crews, J. H., Jr.

1982-01-01

A simple bolted joint was analyzed to calculate bolt clampup relaxation for a graphite/epoxy (T300/5208) laminate. A viscoelastic finite element analysis of a double-lap joint with a steel bolt was conducted. Clampup forces were calculated for various steady-state temperature-moisture conditions using a 20-year exposure duration. The finite element analysis predicted that clampup forces relax even for the room-temperature-dry condition. The relaxations were 8, 13, 20, and 30 percent for exposure durations of 1 day, 1 month, 1 year, and 20 years, respectively. As expected, higher temperatures and moisture levels each increased the relaxation rate. The combined viscoelastic effects of steady-state temperature and moisture appeared to be additive. From the finite-element analysis, a simple equation was developed for clampup force relaxation. This generalized equation was used to calculate clampup forces for the same temperature-moisture conditions as used in the finite-element analysis. The two sets of calculated results agreed well.

Numerical simulation of high-temperature thermal contact resistance and its reduction mechanism

PubMed Central

Zhang, Jing

2018-01-01

High-temperature thermal contact resistance (TCR) plays an important role in heat-pipe-cooled thermal protection structures due to the existence of contact interface between the embedded heat pipe and the heat resistive structure, and the reduction mechanism of thermal contact resistance is of special interests in the design of such structures. The present paper proposed a finite element model of the high-temperature thermal contact resistance based on the multi-point contact model with the consideration of temperature-dependent material properties, heat radiation through the cavities at the interface and the effect of thermal interface material (TIM), and the geometry parameters of the finite element model are determined by simple surface roughness test and experimental data fitting. The experimental results of high-temperature thermal contact resistance between superalloy GH600 and C/C composite material are employed to validate the present finite element model. The effect of the crucial parameters on the thermal contact resistance with and without TIM are also investigated with the proposed finite element model. PMID:29547651

Generalization of soft phonon modes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rudin, Sven P.

Soft phonon modes describe a collective movement of atoms that transform a higher-symmetry crystal structure into a lower-symmetry crystal structure. Such structural transformations occur at finite temperatures, where the phonons (i.e., the low-temperature vibrational modes) and the static perfect crystal structures provide an incomplete picture of the dynamics. In this paper, principal vibrational modes (PVMs) are introduced as descriptors of the dynamics of a material system withmore » $N$ atoms. The PVMs represent the independent collective movements of the atoms at a given temperature. Molecular dynamics (MD) simulations, here in the form of quantum MD using density functional theory calculations, provide both the data describing the atomic motion and the data used to construct the PVMs. The leading mode, $${\\mathrm{PVM}}_{0}$$, represents the $3N$-dimensional direction in which the system moves with greatest amplitude. For structural phase transitions, $${\\mathrm{PVM}}_{0}$$ serves as a generalization of soft phonon modes. At low temperatures, $${\\mathrm{PVM}}_{0}$$ reproduces the soft phonon mode in systems where one phonon dominates the phase transformation. In general, multiple phonon modes combine to describe a transformation, in which case $${\\mathrm{PVM}}_{0}$$ culls these phonon modes. Moreover, while soft phonon modes arise in the higher-symmetry crystal structure, $${\\mathrm{PVM}}_{0}$$ can be equally well calculated on either side of the structural phase transition. Finally, two applications demonstrate these properties: first, transitions into and out of bcc titanium, and, second, the two crystal structures proposed for the $${\\beta}$$ phase of uranium, the higher-symmetry structure of which stabilizes with temperature.« less

Generalization of soft phonon modes

DOE PAGES

Rudin, Sven P.

2018-04-27

Soft phonon modes describe a collective movement of atoms that transform a higher-symmetry crystal structure into a lower-symmetry crystal structure. Such structural transformations occur at finite temperatures, where the phonons (i.e., the low-temperature vibrational modes) and the static perfect crystal structures provide an incomplete picture of the dynamics. In this paper, principal vibrational modes (PVMs) are introduced as descriptors of the dynamics of a material system withmore » $N$ atoms. The PVMs represent the independent collective movements of the atoms at a given temperature. Molecular dynamics (MD) simulations, here in the form of quantum MD using density functional theory calculations, provide both the data describing the atomic motion and the data used to construct the PVMs. The leading mode, $${\\mathrm{PVM}}_{0}$$, represents the $3N$-dimensional direction in which the system moves with greatest amplitude. For structural phase transitions, $${\\mathrm{PVM}}_{0}$$ serves as a generalization of soft phonon modes. At low temperatures, $${\\mathrm{PVM}}_{0}$$ reproduces the soft phonon mode in systems where one phonon dominates the phase transformation. In general, multiple phonon modes combine to describe a transformation, in which case $${\\mathrm{PVM}}_{0}$$ culls these phonon modes. Moreover, while soft phonon modes arise in the higher-symmetry crystal structure, $${\\mathrm{PVM}}_{0}$$ can be equally well calculated on either side of the structural phase transition. Finally, two applications demonstrate these properties: first, transitions into and out of bcc titanium, and, second, the two crystal structures proposed for the $${\\beta}$$ phase of uranium, the higher-symmetry structure of which stabilizes with temperature.« less

Slow Crack Growth Analysis of Brittle Materials with Finite Thickness Subjected to Constant Stress-Rate Flexural Loading

NASA Technical Reports Server (NTRS)

Chio, S. R.; Gyekenyesi, J. P.

1999-01-01

A two-dimensional, numerical analysis of slow crack growth (SCG) was performed for brittle materials with finite thickness subjected to constant stress-rate ("dynamic fatigue") loading in flexure. The numerical solution showed that the conventional, simple, one-dimensional analytical solution can be used with a maximum error of about 5% in determining the SCG parameters of a brittle material with the conditions of a normalized thickness (a ratio of specimen thickness to initial crack size) T > 3.3 and of a SCG parameter n > 10. The change in crack shape from semicircular to elliptical configurations was significant particularly at both low stress rate and low T, attributed to predominant difference in stress intensity factor along the crack front. The numerical solution of SCG parameters was supported within the experimental range by the data obtained from constant stress-rate flexural testing for soda-lime glass microslides at ambient temperature.

Parametric study on laminar flow for finite wings at supersonic speeds

NASA Technical Reports Server (NTRS)

Garcia, Joseph Avila

1994-01-01

Laminar flow control has been identified as a key element in the development of the next generation of High Speed Transports. Extending the amount of laminar flow over an aircraft will increase range, payload, and altitude capabilities as well as lower fuel requirements, skin temperature, and therefore the overall cost. A parametric study to predict the extent of laminar flow for finite wings at supersonic speeds was conducted using a computational fluid dynamics (CFD) code coupled with a boundary layer stability code. The parameters investigated in this study were Reynolds number, angle of attack, and sweep. The results showed that an increase in angle of attack for specific Reynolds numbers can actually delay transition. Therefore, higher lift capability, caused by the increased angle of attack, as well as a reduction in viscous drag, due to the delay in transition, can be expected simultaneously. This results in larger payload and range.

Correlation of analytical and experimental hot structure vibration results

NASA Technical Reports Server (NTRS)

Kehoe, Michael W.; Deaton, Vivian C.

1993-01-01

High surface temperatures and temperature gradients can affect the vibratory characteristics and stability of aircraft structures. Aircraft designers are relying more on finite-element model analysis methods to ensure sufficient vehicle structural dynamic stability throughout the desired flight envelope. Analysis codes that predict these thermal effects must be correlated and verified with experimental data. Experimental modal data for aluminum, titanium, and fiberglass plates heated at uniform, nonuniform, and transient heating conditions are presented. The data show the effect of heat on each plate's modal characteristics, a comparison of predicted and measured plate vibration frequencies, the measured modal damping, and the effect of modeling material property changes and thermal stresses on the accuracy of the analytical results at nonuniform and transient heating conditions.

Microscopic pressure-cooker model for studying molecules in confinement

NASA Astrophysics Data System (ADS)

Santamaria, Ruben; Adamowicz, Ludwik; Rosas-Acevedo, Hortensia

2015-04-01

A model for a system of a finite number of molecules in confinement is presented and expressions for determining the temperature, pressure, and volume of the system are derived. The present model is a generalisation of the Zwanzig-Langevin model because it includes pressure effects in the system. It also has general validity, preserves the ergodic hypothesis, and provides a formal framework for previous studies of hydrogen clusters in confinement. The application of the model is illustrated by an investigation of a set of prebiotic compounds exposed to varying pressure and temperature. The simulations performed within the model involve the use of a combination of molecular dynamics and density functional theory methods implemented on a computer system with a mixed CPU-GPU architecture.

Damage Accumulation in Silica Glass Nanofibers.

PubMed

Bonfanti, Silvia; Ferrero, Ezequiel E; Sellerio, Alessandro L; Guerra, Roberto; Zapperi, Stefano

2018-06-06

The origin of the brittle-to-ductile transition, experimentally observed in amorphous silica nanofibers as the sample size is reduced, is still debated. Here we investigate the issue by extensive molecular dynamics simulations at low and room temperatures for a broad range of sample sizes, with open and periodic boundary conditions. Our results show that small sample-size enhanced ductility is primarily due to diffuse damage accumulation, that for larger samples leads to brittle catastrophic failure. Surface effects such as boundary fluidization contribute to ductility at room temperature by promoting necking, but are not the main driver of the transition. Our results suggest that the experimentally observed size-induced ductility of silica nanofibers is a manifestation of finite-size criticality, as expected in general for quasi-brittle disordered networks.

Effect of thermal and mechanical parameter’s damage numerical simulation cycling effects on defects in hot metal forming processes

NASA Astrophysics Data System (ADS)

El Amri, Abdelouahid; el yakhloufi Haddou, Mounir; Khamlichi, Abdellatif

2017-10-01

Damage mechanisms in hot metal forming processes are accelerated by mechanical stresses arising during Thermal and mechanical properties variations, because it consists of the materials with different thermal and mechanical loadings and swelling coefficients. In this work, 3D finite element models (FEM) are developed to simulate the effect of Temperature and the stresses on the model development, using a general purpose FE software ABAQUS. Explicit dynamic analysis with coupled Temperature displacement procedure is used for a model. The purpose of this research was to study the thermomechanical damage mechanics in hot forming processes. The important process variables and the main characteristics of various hot forming processes will also be discussed.

Screening effects due to carrier doping on valley relaxation in transition metal dichalcogenide monolayers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Konabe, Satoru

2016-08-15

This work theoretically investigated the mechanism of valley polarization relaxation in monolayers of transition metal dichalcogenides, focusing on the exchange interactions between electrons and holes. In particular, we elucidated the effects of screening resulting from carrier doping on valley depolarization dynamics. The results show that the valley relaxation time is highly dependent on the extent of carrier doping. In addition, a finite degree of doping is predicted to induce additional valley relaxation temperature dependence at low temperatures, an effect that is absent at zero doping. Our calculation results suggest the possibility of increasing the valley relaxation time by tuning carriermore » doping, which could present a means of manipulating the valley degrees of freedom.« less

Properties of Ferroelectric Perovskite Structures under Non-equilibrium Conditions

NASA Astrophysics Data System (ADS)

Zhang, Qingteng

Ferroelectric materials have received lots of attention thanks to their intriguing properties such as the piezoelectric and pyroelectric effects, as well as the large dielectric constants and the spontaneous polarization which can potentially be used for information storage. In particular, perovskite crystal has a very simple unit cell structure yet a very rich phase transition diagram, which makes it one of the most intensively studied ferroelectric materials. In this dissertation, we use effective Hamiltonian, a first-principles-based computational technique to study the finite-temperature properties of ferroelectric perovskites. We studied temperature-graded (BaxSr 1-x)TiO3 (BST) bulk alloys as well as the dynamics of nanodomain walls (nanowalls) in Pb(Zr xTi1-x)O 3 (PZT) ultra-thin films under the driving force of an AC field. Our computations suggest that, for the temperature-graded BST, the polarization responds to the temperature gradient (TG), with the "up" and "down" offset observed in polarization components along the direction of TG, in agreement with the findings from experiments. For the nanowalls in PZT, the dynamics can be described by the damped-harmonic-oscillator model, and we observed a size-driven transition from resonance to relaxational dynamics at a critical thickness of 7.2 nm. The transition originates from the change in the effective mass of a nanowall as a film thickness increases. Some of the findings may find potential applications in various devices, such as thermal sensors, energy converters, or novel memory units.

Application of the Virtual Fields Method to a relaxation behaviour of rubbers

NASA Astrophysics Data System (ADS)

Yoon, Sung-ho; Siviour, Clive R.

2018-07-01

This paper presents the application of the Virtual Fields Method (VFM) for the characterization of viscoelastic behaviour of rubbers. The relaxation behaviour of the rubbers following a dynamic loading event is characterized using the dynamic VFM in which full-field (two dimensional) strain and acceleration data, obtained from high-speed imaging, are analysed by the principle of virtual work without traction force data, instead using the acceleration fields in the specimen to provide stress information. Two (silicone and nitrile) rubbers were tested in tension using a drop-weight apparatus. It is assumed that the dynamic behaviour is described by the combination of hyperelastic and Prony series models. A VFM based procedure is designed and used to produce the identification of the modulus term of a hyperelastic model and the Prony series parameters within a time scale determined by two experimental factors: imaging speed and loading duration. Then, the time range of the data is extended using experiments at different temperatures combined with the time-temperature superposition principle. Prior to these experimental analyses, finite element simulations were performed to validate the application of the proposed VFM analysis. Therefore, for the first time, it has been possible to identify relaxation behaviour of a material following dynamic loading, using a technique that can be applied to both small and large deformations.

Finite-volume scheme for anisotropic diffusion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Es, Bram van, E-mail: bramiozo@gmail.com; FOM Institute DIFFER, Dutch Institute for Fundamental Energy Research, The Netherlands"1; Koren, Barry

In this paper, we apply a special finite-volume scheme, limited to smooth temperature distributions and Cartesian grids, to test the importance of connectivity of the finite volumes. The area of application is nuclear fusion plasma with field line aligned temperature gradients and extreme anisotropy. We apply the scheme to the anisotropic heat-conduction equation, and compare its results with those of existing finite-volume schemes for anisotropic diffusion. Also, we introduce a general model adaptation of the steady diffusion equation for extremely anisotropic diffusion problems with closed field lines.

New results on finite-time parameter identification and synchronization of uncertain complex dynamical networks with perturbation

NASA Astrophysics Data System (ADS)

Zhao, Hui; Zheng, Mingwen; Li, Shudong; Wang, Weiping

2018-03-01

Some existing papers focused on finite-time parameter identification and synchronization, but provided incomplete theoretical analyses. Such works incorporated conflicting constraints for parameter identification, therefore, the practical significance could not be fully demonstrated. To overcome such limitations, the underlying paper presents new results of parameter identification and synchronization for uncertain complex dynamical networks with impulsive effect and stochastic perturbation based on finite-time stability theory. Novel results of parameter identification and synchronization control criteria are obtained in a finite time by utilizing Lyapunov function and linear matrix inequality respectively. Finally, numerical examples are presented to illustrate the effectiveness of our theoretical results.

The constraint method: A new finite element technique. [applied to static and dynamic loads on plates

NASA Technical Reports Server (NTRS)

Tsai, C.; Szabo, B. A.

1973-01-01

An approch to the finite element method which utilizes families of conforming finite elements based on complete polynomials is presented. Finite element approximations based on this method converge with respect to progressively reduced element sizes as well as with respect to progressively increasing orders of approximation. Numerical results of static and dynamic applications of plates are presented to demonstrate the efficiency of the method. Comparisons are made with plate elements in NASTRAN and the high-precision plate element developed by Cowper and his co-workers. Some considerations are given to implementation of the constraint method into general purpose computer programs such as NASTRAN.

Wetting Transition of Water

NASA Astrophysics Data System (ADS)

Friedman, Serah; Khalil, Matt; Taborek, Peter

2013-03-01

Pure liquid water does not wet most solid surfaces. Liquid water on these surfaces beads up and forms droplets with a finite contact angle. General thermodynamic principles suggest that as the temperature approaches the critical point, the contact angle should go to zero, marking the wetting transition. We have made an optical cell which can operate near the critical point of water (Tc =373C, Pc =217 atm) to study this phenomenon on sapphire, graphite and silicon. We have used two methods to measure the wetting temperature of water on these surfaces. Firstly, we studied a single droplet on a horizontal surface and optically measured the change in contact angle as a function of increasing temperature. Second, we studied the condensation of droplets on a vertical plate as a function of temperature. As the temperature approached the wetting temperature in both cases, the droplets spread and eventually form a smooth film along the surface of the plate. The wetting temperature on sapphire is near 240C and is considerably higher on graphite. Our observed values of Tw are significantly higher than the predictions made by the sharp-kink approximation and recent molecular dynamics simulations.

A domain decomposition approach to implementing fault slip in finite-element models of quasi-static and dynamic crustal deformation

USGS Publications Warehouse

Aagaard, Brad T.; Knepley, M.G.; Williams, C.A.

2013-01-01

We employ a domain decomposition approach with Lagrange multipliers to implement fault slip in a finite-element code, PyLith, for use in both quasi-static and dynamic crustal deformation applications. This integrated approach to solving both quasi-static and dynamic simulations leverages common finite-element data structures and implementations of various boundary conditions, discretization schemes, and bulk and fault rheologies. We have developed a custom preconditioner for the Lagrange multiplier portion of the system of equations that provides excellent scalability with problem size compared to conventional additive Schwarz methods. We demonstrate application of this approach using benchmarks for both quasi-static viscoelastic deformation and dynamic spontaneous rupture propagation that verify the numerical implementation in PyLith.

Dislocation dynamics in non-convex domains using finite elements with embedded discontinuities

NASA Astrophysics Data System (ADS)

Romero, Ignacio; Segurado, Javier; LLorca, Javier

2008-04-01

The standard strategy developed by Van der Giessen and Needleman (1995 Modelling Simul. Mater. Sci. Eng. 3 689) to simulate dislocation dynamics in two-dimensional finite domains was modified to account for the effect of dislocations leaving the crystal through a free surface in the case of arbitrary non-convex domains. The new approach incorporates the displacement jumps across the slip segments of the dislocations that have exited the crystal within the finite element analysis carried out to compute the image stresses on the dislocations due to the finite boundaries. This is done in a simple computationally efficient way by embedding the discontinuities in the finite element solution, a strategy often used in the numerical simulation of crack propagation in solids. Two academic examples are presented to validate and demonstrate the extended model and its implementation within a finite element program is detailed in the appendix.

Finite-element analysis of dynamic fracture

NASA Technical Reports Server (NTRS)

Aberson, J. A.; Anderson, J. M.; King, W. W.

1976-01-01

Applications of the finite element method to the two dimensional elastodynamics of cracked structures are presented. Stress intensity factors are computed for two problems involving stationary cracks. The first serves as a vehicle for discussing lumped-mass and consistent-mass characterizations of inertia. In the second problem, the behavior of a photoelastic dynamic tear test specimen is determined for the time prior to crack propagation. Some results of a finite element simulation of rapid crack propagation in an infinite body are discussed.

Spreading of correlations in the XXZ chain at finite temperatures

NASA Astrophysics Data System (ADS)

Bonnes, Lars; Läuchli, Andreas

2014-03-01

In a quantum quench, for instance by abruptly changing the interaction parameter in a spin chain, correlations can spread across the system but have to obey a speed limit set by the Lieb-Robinson bound. This results into a causal structure where the propagation front resembles a light-cone. One can ask how fast a correlation front actually propagates and how its velocity depends on the nature of the quench. This question is addressed by performing global quenches in the XXZ chain initially prepared in a finite-temperature state using minimally entangled typical thermal states (METTS). We provide numerical evidence that the spreading velocity of the spin correlation functions for the quench into the gapless phase is solely determined by the value of the final interaction and the amount of excess energy of the system. This is quite surprising as the XXZ model is integrable and its dynamics is constrained by a large amount of conserved quantities. In particular, the spreading velocity seems to interpolate linearly from a universal value at T = ∞ to the spin wave velocity of the final Hamiltonian in the limit of zero excess energy for Δfinal > 0 .

Early-Stage Aggregation of Human Islet Amyloid Polypeptide

NASA Astrophysics Data System (ADS)

Guo, Ashley; de Pablo, Juan

Human islet amyloid polypeptide (hIAPP, or human amylin) is implicated in the development of type II diabetes. hIAPP is known to aggregate into amyloid fibrils; however, it is prefibrillar oligomeric species, rather than mature fibrils, that are proposed to be cytotoxic. In order to better understand the role of hIAPP aggregation in the onset of disease, as well as to design effective diagnostics and therapeutics, it is crucial to understand the mechanism of early-stage hIAPP aggregation. In this work, we use atomistic molecular dynamics simulations combined with multiple advanced sampling techniques to examine the formation of the hIAPP dimer and trimer. Metadynamics calculations reveal a free energy landscape for the hIAPP dimer, which suggest multiple possible transition pathways. We employ finite temperature string method calculations to identify favorable pathways for dimer and trimer formation, along with relevant free energy barriers and intermediate structures. Results provide valuable insights into the mechanisms and energetics of hIAPP aggregation. In addition, this work demonstrates that the finite temperature string method is an effective tool in the study of protein aggregation. Funded by National Institute of Standards and Technology.

Decarboxylation of furfural on Pd(111): Ab initio molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Xue, Wenhua; Dang, Hongli; Shields, Darwin; Liu, Yingdi; Jentoft, Friederike; Resasco, Daniel; Wang, Sanwu

2013-03-01

Furfural conversion over metal catalysts plays an important role in the studies of biomass-derived feedstocks. We report ab initio molecular dynamics simulations for the decarboxylation process of furfural on the palladium surface at finite temperatures. We observed and analyzed the atomic-scale dynamics of furfural on the Pd(111) surface and the fluctuations of the bondlengths between the atoms in furfural. We found that the dominant bonding structure is the parallel structure in which the furfural plane, while slightly distorted, is parallel to the Pd surface. Analysis of the bondlength fluctuations indicates that the C-H bond is the aldehyde group of a furfural molecule is likely to be broken first, while the C =O bond has a tendency to be isolated as CO. Our results show that the reaction of decarbonylation dominates, consistent with the experimental measurements. Supported by DOE (DE-SC0004600). Simulations and calculations were performed on XSEDE's and NERSC's supercomputers.

DFT-derived reactive potentials for the simulation of activated processes: the case of CdTe and CdTe:S.

PubMed

Hu, Xiao Liang; Ciaglia, Riccardo; Pietrucci, Fabio; Gallet, Grégoire A; Andreoni, Wanda

2014-06-19

We introduce a new ab initio derived reactive potential for the simulation of CdTe within density functional theory (DFT) and apply it to calculate both static and dynamical properties of a number of systems (bulk solid, defective structures, liquid, surfaces) at finite temperature. In particular, we also consider cases with low sulfur concentration (CdTe:S). The analysis of DFT and classical molecular dynamics (MD) simulations performed with the same protocol leads to stringent performance tests and to a detailed comparison of the two schemes. Metadynamics techniques are used to empower both Car-Parrinello and classical molecular dynamics for the simulation of activated processes. For the latter, we consider surface reconstruction and sulfur diffusion in the bulk. The same procedures are applied using previously proposed force fields for CdTe and CdTeS materials, thus allowing for a detailed comparison of the various schemes.

Dynamic Recrystallization Kinetics of 690 Alloy During Hot Compression of Double-Cone Samples

NASA Astrophysics Data System (ADS)

Wang, Jue; Zhai, Shun-Chao

2017-03-01

Hot compression tests of double-cone samples were conducted for 690 alloy to study the kinetic behavior of the complete dynamic recrystallization (DRX) process under low deformation temperatures from 960 to 1080 °C. The microstructure of 82 points in the vertical section of every deformed sample was quantitatively analyzed to determine the DRX fraction. Corresponding strain of these points was calculated by finite element simulations. Kinetic curves of the specimens with different preheating temperatures were then constructed. The features of various boundaries with different misorientation angles were investigated by electron backscatter diffraction technology and transmission electron microscope. The results showed that the strain is continuously and symmetrically distributed along the centerline of the vertical section. Large strain of 1.84 was obtained when the compression amount is 12 mm for double-cone samples. All the fitted kinetic curves display an "S" type, which possess a low growth rate of DRX at the beginning and the end of compression. The critical strain of recrystallization decreases with the increase in preheating temperature, while the completion strain remains around 1.5 for all the samples. The initial and maximum growth rates of DRX fraction have the opposite trend with the change in temperature, which is considered to be attributed to the behaviors of different misorientation boundaries.

Studies of Entanglement Entropy, and Relativistic Fluids for Thermal Field Theories

NASA Astrophysics Data System (ADS)

Spillane, Michael

In this dissertation we consider physical consequences of adding a finite temperature to quantum field theories. At small length scales entanglement is a critically important feature. It is therefore unsurprising that entanglement entropy and Renyi entropy are useful tools in studying quantum phase transition, and quantum information. In this thesis we consider the corrections to entanglement and Renyi entropies due to addition of a finite temperature. More specifically, we investigate the entanglement entropy of a massive scalar field in 1+1 dimensions at nonzero temperature. In the small mass ( m) and temperature (T) limit, we put upper and lower bounds on the two largest eigenvalues of the covariance matrix used to compute the entanglement entropy. We argue that the entanglement entropy has e-m/T scaling in the limit T << m.. Additionally, we calculate thermal corrections to Renyi entropies for free massless fermions on R x S d-1. By expanding the density matrix in a Boltzmann sum, the problem of finding the Renyi entropies can be mapped to the problem of calculating a two point function on an n-sheeted cover of the sphere. We map the problem on the sphere to a conical region in Euclidean space. By using the method of images, we calculate the two point function and recover the Renyi entropies. At large length scales hydrodynamics is a useful way to study quantum field theories. We review recent interest in the Riemann problem as a method for generating a non-equilibrium steady state. The initial conditions consist of a planar interface between two halves of a system held at different temperatures in a hydrodynamic regime. The resulting fluid flow contains a fixed temperature region with a nonzero flux. We briefly discuss the effects of a conserved charge. Next we discuss deforming the relativistic equations with a nonlinear term and how that deformation affects the temperature and velocity in the region connecting the asymptotic fluids. Finally, we study properties of a non-equilibrium steady state generated when two heat baths are initially in contact with one another. The dynamics of the system in question are governed by holographic duality to a blackhole. We discuss the "phase diagram" associated with the steady state of the dual, dynamical black hole and its relation to the fluid/gravity correspondence.

Numerical renormalization group method for entanglement negativity at finite temperature

NASA Astrophysics Data System (ADS)

Shim, Jeongmin; Sim, H.-S.; Lee, Seung-Sup B.

2018-04-01

We develop a numerical method to compute the negativity, an entanglement measure for mixed states, between the impurity and the bath in quantum impurity systems at finite temperature. We construct a thermal density matrix by using the numerical renormalization group (NRG), and evaluate the negativity by implementing the NRG approximation that reduces computational cost exponentially. We apply the method to the single-impurity Kondo model and the single-impurity Anderson model. In the Kondo model, the negativity exhibits a power-law scaling at temperature much lower than the Kondo temperature and a sudden death at high temperature. In the Anderson model, the charge fluctuation of the impurity contributes to the negativity even at zero temperature when the on-site Coulomb repulsion of the impurity is finite, while at low temperature the negativity between the impurity spin and the bath exhibits the same power-law scaling behavior as in the Kondo model.

Finite-time robust passive control for a class of switched reaction-diffusion stochastic complex dynamical networks with coupling delays and impulsive control

NASA Astrophysics Data System (ADS)

Syed Ali, M.; Yogambigai, J.; Kwon, O. M.

2018-03-01

Finite-time boundedness and finite-time passivity for a class of switched stochastic complex dynamical networks (CDNs) with coupling delays, parameter uncertainties, reaction-diffusion term and impulsive control are studied. Novel finite-time synchronisation criteria are derived based on passivity theory. This paper proposes a CDN consisting of N linearly and diffusively coupled identical reaction- diffusion neural networks. By constructing of a suitable Lyapunov-Krasovskii's functional and utilisation of Jensen's inequality and Wirtinger's inequality, new finite-time passivity criteria for the networks are established in terms of linear matrix inequalities (LMIs), which can be checked numerically using the effective LMI toolbox in MATLAB. Finally, two interesting numerical examples are given to show the effectiveness of the theoretical results.

High-speed nanoscale characterization of dewetting via dynamic transmission electron microscopy

NASA Astrophysics Data System (ADS)

Hihath, Sahar; Santala, Melissa K.; Campbell, Geoffrey; van Benthem, Klaus

2016-08-01

The dewetting of thin films can occur in either the solid or the liquid state for which different mass transport mechanisms are expected to control morphological changes. Traditionally, dewetting dynamics have been examined on time scales between several seconds to hours, and length scales ranging between nanometers and millimeters. The determination of mass transport mechanisms on the nanoscale, however, requires nanoscale spatial resolution and much shorter time scales. This study reports the high-speed observation of dewetting phenomena for kinetically constrained Ni thin films on crystalline SrTiO3 substrates. Movie-mode Dynamic Transmission Electron Microscopy (DTEM) was used for high-speed image acquisition during thin film dewetting at different temperatures. DTEM imaging confirmed that the initial stages of film agglomeration include edge retraction, hole formation, and growth. Finite element modeling was used to simulate temperature distributions within the DTEM samples after laser irradiation with different energies. For pulsed laser irradiation at 18 μJ, experimentally observed hole growth suggests that Marangoni flow dominates hole formation in the liquid nickel film. After irradiation with 13.8 μJ, however, the observations suggest that dewetting was initiated by nucleation of voids followed by hole growth through solid-state surface diffusion.

Methods for High-Order Multi-Scale and Stochastic Problems Analysis, Algorithms, and Applications

DTIC Science & Technology

2016-10-17

finite volume schemes, discontinuous Galerkin finite element method, and related methods, for solving computational fluid dynamics (CFD) problems and...approximation for finite element methods. (3) The development of methods of simulation and analysis for the study of large scale stochastic systems of...laws, finite element method, Bernstein-Bezier finite elements , weakly interacting particle systems, accelerated Monte Carlo, stochastic networks 16

Wavelet-based spectral finite element dynamic analysis for an axially moving Timoshenko beam

NASA Astrophysics Data System (ADS)

Mokhtari, Ali; Mirdamadi, Hamid Reza; Ghayour, Mostafa

2017-08-01

In this article, wavelet-based spectral finite element (WSFE) model is formulated for time domain and wave domain dynamic analysis of an axially moving Timoshenko beam subjected to axial pretension. The formulation is similar to conventional FFT-based spectral finite element (SFE) model except that Daubechies wavelet basis functions are used for temporal discretization of the governing partial differential equations into a set of ordinary differential equations. The localized nature of Daubechies wavelet basis functions helps to rule out problems of SFE model due to periodicity assumption, especially during inverse Fourier transformation and back to time domain. The high accuracy of WSFE model is then evaluated by comparing its results with those of conventional finite element and SFE results. The effects of moving beam speed and axial tensile force on vibration and wave characteristics, and static and dynamic stabilities of moving beam are investigated.

Computing Finite-Time Lyapunov Exponents with Optimally Time Dependent Reduction

NASA Astrophysics Data System (ADS)

Babaee, Hessam; Farazmand, Mohammad; Sapsis, Themis; Haller, George

2016-11-01

We present a method to compute Finite-Time Lyapunov Exponents (FTLE) of a dynamical system using Optimally Time-Dependent (OTD) reduction recently introduced by H. Babaee and T. P. Sapsis. The OTD modes are a set of finite-dimensional, time-dependent, orthonormal basis {ui (x , t) } |i=1N that capture the directions associated with transient instabilities. The evolution equation of the OTD modes is derived from a minimization principle that optimally approximates the most unstable directions over finite times. To compute the FTLE, we evolve a single OTD mode along with the nonlinear dynamics. We approximate the FTLE from the reduced system obtained from projecting the instantaneous linearized dynamics onto the OTD mode. This results in a significant reduction in the computational cost compared to conventional methods for computing FTLE. We demonstrate the efficiency of our method for double Gyre and ABC flows. ARO project 66710-EG-YIP.

Creating a Test Validated Structural Dynamic Finite Element Model of the Multi-Utility Technology Test Bed Aircraft

NASA Technical Reports Server (NTRS)

Pak, Chan-Gi; Truong, Samson S.

2014-01-01

Small modeling errors in the finite element model will eventually induce errors in the structural flexibility and mass, thus propagating into unpredictable errors in the unsteady aerodynamics and the control law design. One of the primary objectives of Multi Utility Technology Test Bed, X-56A, aircraft is the flight demonstration of active flutter suppression, and therefore in this study, the identification of the primary and secondary modes for the structural model tuning based on the flutter analysis of X-56A. The ground vibration test validated structural dynamic finite element model of the X-56A is created in this study. The structural dynamic finite element model of the X-56A is improved using a model tuning tool. In this study, two different weight configurations of the X-56A have been improved in a single optimization run.

Predictions of thermal buckling strengths of hypersonic aircraft sandwich panels using minimum potential energy and finite element methods

NASA Technical Reports Server (NTRS)

Ko, William L.

1995-01-01

Thermal buckling characteristics of hypersonic aircraft sandwich panels of various aspect ratios were investigated. The panel is fastened at its four edges to the substructures under four different edge conditions and is subjected to uniform temperature loading. Minimum potential energy theory and finite element methods were used to calculate the panel buckling temperatures. The two methods gave fairly close buckling temperatures. However, the finite element method gave slightly lower buckling temperatures than those given by the minimum potential energy theory. The reasons for this slight discrepancy in eigensolutions are discussed in detail. In addition, the effect of eigenshifting on the eigenvalue convergence rate is discussed.

Dynamics of valley pseudospin in single-layer WSe2. Inter-valley scattering mediated by electron-phonon interaction

NASA Astrophysics Data System (ADS)

Molina-Sanchez, Alejandro; Sangalli, Davide; Wirtz, Ludger; Marini, Andrea

In a time-dependent Kerr experiment a circularly polarized laser field is used to selectively populate the K+/- electronic valleys of single-layer WSe2. This carrier population corresponds to a finite pseudospin polarization that dictates the valleytronic properties of WSe2, but whose decay mechanism still remains largely debated. Time-dependent Kerr experiments provide an accurate way to visualize the pseudospin dynamics by measuring the rotation of a linearly polarized probe pulse applied after a circularly polarized and short pump pulse. We present here a clear, accurate and parameter-free description of the valley pseudospin dynamics in single-layer WSe2. By using an ab-initio approach we solve unambiguously the long standing debate about the dominant mechanism that drives the valley depolarization. Our results are in excellent agreement with recent time-dependent Kerr experiments. The decay dynamics and peculiar temperature dependence is explained in terms of electron phonon mediated processes that induce spin-flip inter-valley transitions.

Spin-motive Force Induced by Domain Wall Dynamics in the Antiferromagnetic Spin Valve

NASA Astrophysics Data System (ADS)

Sugano, Ryoko; Ichimura, Masahiko; Takahashi, Saburo; Maekawa, Sadamichi; Crest Collaboration

2014-03-01

In spite of no net magnetization in antiferromagnetic (AF) textures, the local magnetic properties (Neel magnetization) can be manipulated in a similar fashion to ferromagnetic (F) ones. It is expected that, even in AF metals, spin transfer torques (STTs) lead to the domain wall (DW) motion and that the DW motion induces spin-motive force (SMF). In order to study the Neel magnetization dynamics and the resultant SMF, we treat the nano-structured F1/AF/F2 junction. The F1 and F2 leads behave as a spin current injector and a detector, respectively. Each F lead is fixed in the different magnetization direction. Torsions (DW in AF) are introduced reflecting the fixed magnetization of two F leads. We simulated the STT-induced Neel magnetization dynamics with the injecting current from F1 to F2 and evaluate induced SMF. Based on the adiabatic electron dynamics in the AF texture, Langevin simulations are performed at finite temperature. This research was supported by JST, CREST, Japan.

Thermal conductivity measurement of amorphous dielectric multilayers for phase-change memory power reduction

NASA Astrophysics Data System (ADS)

Fong, S. W.; Sood, A.; Chen, L.; Kumari, N.; Asheghi, M.; Goodson, K. E.; Gibson, G. A.; Wong, H.-S. P.

2016-07-01

In this work, we investigate the temperature-dependent thermal conductivities of few nanometer thick alternating stacks of amorphous dielectrics, specifically SiO2/Al2O3 and SiO2/Si3N4. Experiments using steady-state Joule-heating and electrical thermometry, while using a micro-miniature refrigerator over a wide temperature range (100-500 K), show that amorphous thin-film multilayer SiO2/Si3N4 and SiO2/Al2O3 exhibit through-plane room temperature effective thermal conductivities of about 1.14 and 0.48 W/(m × K), respectively. In the case of SiO2/Al2O3, the reduced conductivity is attributed to lowered film density (7.03 → 5.44 × 1028 m-3 for SiO2 and 10.2 → 8.27 × 1028 m-3 for Al2O3) caused by atomic layer deposition of thin-films as well as a small, finite, and repeating thermal boundary resistance (TBR) of 1.5 m2 K/GW between dielectric layers. Molecular dynamics simulations reveal that vibrational mismatch between amorphous oxide layers is small, and that the TBR between layers is largely due to imperfect interfaces. Finally, the impact of using this multilayer dielectric in a dash-type phase-change memory device is studied using finite-element simulations.

Harnessing atomistic simulations to predict the rate at which dislocations overcome obstacles

NASA Astrophysics Data System (ADS)

Saroukhani, S.; Nguyen, L. D.; Leung, K. W. K.; Singh, C. V.; Warner, D. H.

2016-05-01

Predicting the rate at which dislocations overcome obstacles is key to understanding the microscopic features that govern the plastic flow of modern alloys. In this spirit, the current manuscript examines the rate at which an edge dislocation overcomes an obstacle in aluminum. Predictions were made using different popular variants of Harmonic Transition State Theory (HTST) and compared to those of direct Molecular Dynamics (MD) simulations. The HTST predictions were found to be grossly inaccurate due to the large entropy barrier associated with the dislocation-obstacle interaction. Considering the importance of finite temperature effects, the utility of the Finite Temperature String (FTS) method was then explored. While this approach was found capable of identifying a prominent reaction tube, it was not capable of computing the free energy profile along the tube. Lastly, the utility of the Transition Interface Sampling (TIS) approach was explored, which does not need a free energy profile and is known to be less reliant on the choice of reaction coordinate. The TIS approach was found capable of accurately predicting the rate, relative to direct MD simulations. This finding was utilized to examine the temperature and load dependence of the dislocation-obstacle interaction in a simple periodic cell configuration. An attractive rate prediction approach combining TST and simple continuum models is identified, and the strain rate sensitivity of individual dislocation obstacle interactions is predicted.

Experimental and model analysis on the temperature dynamics during diode laser welding of the cornea.

PubMed

Rossi, Francesca; Pini, Roberto; Menabuoni, Luca

2007-01-01

Corneal laser welding is a technique used clinically to induce the immediate sealing of corneal wounds. We present an experimental and model analysis of the temperature dynamics during diode laser-induced corneal welding, which is aimed at characterizing the mechanism of tissue fusion. Ex vivo tests were performed on porcine eyes in the typical irradiation conditions used for laser-induced suturing in cornea transplant. Three laser power densities (12.5 W/cm(2), 16.7 W/cm(2), 20.8 W/cm(2)) were tested. The superficial temperature of the cornea was measured by means of an infrared thermocamera. Experimental data were compared with the results of a three-dimensional (3D) model of a laser-welding process in the cornea, solved by the use of the Finite Element Method (FEM). The model solution and experimental results showed good agreement. The model was thus used to estimate the temperature enhancement inside the corneal wound and to calculate the thermal damage inside the tissue. The results indicated a selective, spatially confined heating effect that occurred at operative temperatures (59 to 66 degrees C) close to intermediate denaturation points of the stromal collagen, before its complete disorganization. No significant heat damage to the region of the laser-treated wound was evidenced in the operative irradiation conditions of corneal welding.

Role of electron-phonon coupling in finite-temperature dielectric functions of Au, Ag, and Cu

NASA Astrophysics Data System (ADS)

Xu, Meng; Yang, Jia-Yue; Zhang, Shangyu; Liu, Linhua

2017-09-01

Realistic representation of finite temperature dielectric functions of noble metals is crucial in describing the optical properties of advancing applications in plasmonics and optical metamaterials. However, the atomistic origins of the temperature dependence of noble metals' dielectric functions still lack full explanation. In this paper, we implement electronic structure calculations as well as ellipsometry experiments to study the finite temperature dielectric functions of noble metals Au, Ag, and Cu. Theoretically, the intraband dielectric function is described by the Drude model, of which the important quantity electron lifetime is obtained by considering the electron-phonon, electron-electron, and electron-surface scattering mechanism. The electron-phonon coupling is key to determining the temperature dependence of electron lifetime and intraband dielectric function. For the interband dielectric function, it arises from the electronic interband transition. Due to the limitation of incorporating electron-phonon coupling into the interband transition scheme, the temperature dependence of the interband dielectric function is mainly determined by the thermal expansion effect. Experimentally, variable angle spectroscopic ellipsometry measures the dielectric functions of Au and Ag over the temperature range of 300-700 K and spectral range of 2-20 µm. Those experimental measurements are consistent with theoretical results and thus verify the theoretical models for the finite temperature dielectric function.

The Kondo problem. II. Crossover from asymptotic freedom to infrared slavery

NASA Astrophysics Data System (ADS)

Schlottmann, P.

1982-04-01

In the preceding paper we transformed the s-d Hamiltonian onto a resonance level with a large perturbation and derived the scaling equations for the vertices, the invariant coupling, and the resonance width. The scaling equations are integrated under the assumption that the energy dependence of the resonance width can be neglected. The transcendental equation obtained in this way for the renormalized resonance width is solved in the relevant limits and allows a calculation of the static and dynamical susceptibility. At high temperatures the perturbation expansion for the relaxation rate and the susceptibility is reproduced up to third order in Jρ. At low temperatures the lifetime and χ0 remain finite and vary according to a Fermi-liquid theory. The approximation scheme interpolates in this way between the asymptotic freedom and the infrared slavery, yielding a smooth crossover. The present results are in quantitative agreement with previous ones obtained with the relaxation-kernel method by Götze and Schlottmann. The advantages and drawbacks of the method are discussed. The calculation of the dynamical susceptibility is extended to nonzero external magnetic fields. The quasielastic peak of χ''(ω)ω is suppressed at low temperatures and large magnetic fields and shoulders develop at ω=+/-B.

Modeling and validation of heat and mass transfer in individual coffee beans during the coffee roasting process using computational fluid dynamics (CFD).

PubMed

Alonso-Torres, Beatriz; Hernández-Pérez, José Alfredo; Sierra-Espinoza, Fernando; Schenker, Stefan; Yeretzian, Chahan

2013-01-01

Heat and mass transfer in individual coffee beans during roasting were simulated using computational fluid dynamics (CFD). Numerical equations for heat and mass transfer inside the coffee bean were solved using the finite volume technique in the commercial CFD code Fluent; the software was complemented with specific user-defined functions (UDFs). To experimentally validate the numerical model, a single coffee bean was placed in a cylindrical glass tube and roasted by a hot air flow, using the identical geometrical 3D configuration and hot air flow conditions as the ones used for numerical simulations. Temperature and humidity calculations obtained with the model were compared with experimental data. The model predicts the actual process quite accurately and represents a useful approach to monitor the coffee roasting process in real time. It provides valuable information on time-resolved process variables that are otherwise difficult to obtain experimentally, but critical to a better understanding of the coffee roasting process at the individual bean level. This includes variables such as time-resolved 3D profiles of bean temperature and moisture content, and temperature profiles of the roasting air in the vicinity of the coffee bean.

Viscous dissipation in a flow with power law, temperature-dependent rheology: Application to channeled lava flows

NASA Astrophysics Data System (ADS)

Filippucci, Marilena; Tallarico, Andrea; Dragoni, Michele

2017-05-01

The cooling and the dynamics of a lava flowing down an inclined channel under the effect of the gravity force is studied through the finite volume method, taking into account the effect of viscous dissipation in the heat equation. The considered rheology is shear thinning and temperature dependent. The numerical solution is tested in order to verify the independence from the mesh. The dynamic and heat problems are addressed obtaining both the stationary and the transient solution. Results indicate that, considering viscous dissipation in the heat equation, a fluid with temperature-dependent nonlinear viscosity is faster and hotter with respect to the case in which viscous dissipation is neglected. The most important effect of viscous dissipation is on the solid boundaries where the fluid warms up, and the use of a variable Reynolds number allowed us to conclude that areas in which the flow is in the laminar regime and areas in which the flow is in the turbulent regime can coexist inside the fluid. This behavior seems independent of the channel shape and can explain the observed warming back after the initial cooling in the lava flow lobes emplacement on Kilauea Volcano.

Exact master equation and non-Markovian decoherence dynamics of Majorana zero modes under gate-induced charge fluctuations

NASA Astrophysics Data System (ADS)

Lai, Hon-Lam; Yang, Pei-Yun; Huang, Yu-Wei; Zhang, Wei-Min

2018-02-01

In this paper, we use the exact master equation approach to investigate the decoherence dynamics of Majorana zero modes in the Kitaev model, a 1D p -wave spinless topological superconducting chain (TSC) that is disturbed by gate-induced charge fluctuations. The exact master equation is derived by extending Feynman-Vernon influence functional technique to fermionic open systems involving pairing excitations. We obtain the exact master equation for the zero-energy Bogoliubov quasiparticle (bogoliubon) in the TSC, and then transfer it into the master equation for the Majorana zero modes. Within this exact master equation formalism, we can describe in detail the non-Markovian decoherence dynamics of the zero-energy bogoliubon as well as Majorana zero modes under local perturbations. We find that at zero temperature, local charge fluctuations induce level broadening to one of the Majorana zero modes but there is an isolated peak (localized bound state) located at zero energy that partially protects the Majorana zero mode from decoherence. At finite temperatures, the zero-energy localized bound state does not precisely exist, but the coherence of the Majorana zero mode can still be partially but weakly protected, due to the sharp dip of the spectral density near the zero frequency. The decoherence will be enhanced as one increases the charge fluctuations and/or the temperature of the gate.

Molecular dynamics study on the effect of boundary heating rate on the phase change characteristics of thin film liquid

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hasan, Mohammad Nasim, E-mail: nasim@me.buet.ac.bd.com; Morshed, A. K. M. Monjur, E-mail: shavik@me.buet.ac.bd.com; Rabbi, Kazi Fazle, E-mail: rabbi35.me10@gmail.com

2016-07-12

In this study, theoretical investigation of thin film liquid phase change phenomena under different boundary heating rates has been conducted with the help of molecular dynamics simulation. To do this, the case of argon boiling over a platinum surface has been considered. The study has been conducted to get a better understanding of the nano-scale physics of evaporation/boiling for a three phase system with particular emphasis on the effect of boundary heating rate. The simulation domain consisted of liquid and vapor argon atoms placed over a platinum wall. Initially the whole system was brought to an equilibrium state at 90more » K with the help of equilibrium molecular dynamics and then the temperature of the bottom wall was increased to a higher temperature (250 K/130 K) over a finite heating period. Depending on the heating period, the boundary heating rate has been varied in the range of 1600×10{sup 9} K/s to 8×10{sup 9} K/s. The variations of argon region temperature, pressure, net evaporation number with respect to time under different boundary heating rates have been determined and discussed. The heat fluxes normal to platinum wall for different cases were also calculated and compared with theoretical upper limit of maximum possible heat transfer to elucidate the effect of boundary heating rate.« less

Correlation of finite-element structural dynamic analysis with measured free vibration characteristics for a full-scale helicopter fuselage

NASA Technical Reports Server (NTRS)

Kenigsberg, I. J.; Dean, M. W.; Malatino, R.

1974-01-01

The correlation achieved with each program provides the material for a discussion of modeling techniques developed for general application to finite-element dynamic analyses of helicopter airframes. Included are the selection of static and dynamic degrees of freedom, cockpit structural modeling, and the extent of flexible-frame modeling in the transmission support region and in the vicinity of large cut-outs. The sensitivity of predicted results to these modeling assumptions are discussed. Both the Sikorsky Finite-Element Airframe Vibration analysis Program (FRAN/Vibration Analysis) and the NASA Structural Analysis Program (NASTRAN) have been correlated with data taken in full-scale vibration tests of a modified CH-53A helicopter.

The flow dynamics behind a flexible finite cylinder as a flexible agitator

NASA Astrophysics Data System (ADS)

Yong, T. H.; Chan, H. B.; Dol, S. S.; Wee, S. K.; Kumar, P.

2017-06-01

This paper investigates the flow dynamics behind a flexible finite cylinder in a single-phase flow using a water tunnel. The cylinder was individually submerged in water at ReD = 4000, 6000 and 8000. The cylinder investigated has a AR = 10 and 16 and is made of EVA in order to achieve the lower stiffness for flexibility. A same AR of its aluminium rigid cylinder was investigated to serve as a benchmark to the flow dynamics behind a flexible cylinder. The results the downwash that hinders the transportation of vortices to the downstream was diminished. As a direct consequence of this phenomenon, the turbulence production has seen significant improvement for flexible finite cylinder.

Friction stir welding process and material microstructure evolution modeling in 2000 and 5000 series of aluminum alloy

NASA Astrophysics Data System (ADS)

Yalavarthy, Harshavardhan

Interactions between the rotating and advancing pin-shaped tool (terminated at one end with a circular-cylindrical shoulder) with the clamped welding-plates and the associated material and heat transport during a Friction Stir Welding (FSW) process are studied computationally using a fully-coupled thermo-mechanical finite-element analysis. To surmount potential numerical problems associated with extensive mesh distortions/entanglement, an Arbitrary Lagrangian Eulerian (ALE) formulation was used which enabled adaptive re-meshing (to ensure the continuing presence of a high-quality mesh) while allowing full tracking of the material free surfaces. To demonstrate the utility of the present computational approach, the analysis is applied to the cases of same-alloy FSW of two Aluminum-alloy grades: (a) AA5083 (a solid-solution strengthened and strain-hardened/stabilized Al-Mg-Mn alloy); and (b) AA2139 (a precipitation hardened quaternary Al-Cu-Mg-Ag alloy). Both of these alloys are currently being used in military-vehicle hull structural and armor systems. In the case of non-age-hardenable AA5083, the dominant microstructure evolution processes taking place during FSW are extensive plastic deformation and dynamic recrystallization of highly-deformed material subjected to elevated temperatures approaching the melting temperature. To account for the competition between plastic-deformation controlled strengthening and dynamic-recrystallization induced softening phenomena during the FSW process, the original Johnson-Cook strain- and strain-rate hardening and temperature-softening material strength model is modified in the present work using the available recrystallization-kinetics experimental data. In the case of AA2139, in addition to plastic deformation and dynamic recrystallization, precipitates coarsening, over-aging, dissolution and re-precipitation had to be also considered. Limited data available in the open literature pertaining to the kinetics of the aforementioned microstructure-evolution processes are used to predict variation in the material hardness and the residual stresses throughout the various FSW zones of the two alloys. The results showed that with proper modeling of the material behavior under high-temperature/severe-plastic-deformation conditions, significantly improved agreement can be attained between the computed and measured post-FSW residual-stress and material-strength distribution results. Keywords: Friction Stir Welding; AA5083; AA2139; Johnson-Cook Strength Model; Finite Element Analysis; Hardness Prediction.

Topological footprints of the Kitaev chain with long-range superconducting pairings at a finite temperature

NASA Astrophysics Data System (ADS)

Bhattacharya, Utso; Dutta, Amit

2018-06-01

We study the one-dimensional Kitaev chain with long-range superconductive pairing terms at a finite temperature where the system is prepared in a mixed state in equilibrium with a heat reservoir maintained at a constant temperature T . In order to probe the footprint of the ground-state topological behavior of the model at finite temperature, we look at two global quantities extracted out of two geometrical constructions: the Uhlmann and the interferometric phase. Interestingly, when the long-range effect dominates, the Uhlmann phase approach fails to reproduce the topological aspects of the model in the pure-state limit; on the other hand, the interferometric phase which has a proper pure state reduction, shows a behavior independent of the ambient temperature.

Noisy bases in Hilbert space: A new class of thermal coherent states and their properties

NASA Technical Reports Server (NTRS)

Vourdas, A.; Bishop, R. F.

1995-01-01

Coherent mixed states (or thermal coherent states) associated with the displaced harmonic oscillator at finite temperature, are introduced as a 'random' (or 'thermal' or 'noisy') basis in Hilbert space. A resolution of the identity for these states is proved and used to generalize the usual coherent state formalism for the finite temperature case. The Bargmann representation of an operator is introduced and its relation to the P and Q representations is studied. Generalized P and Q representations for the finite temperature case are also considered and several interesting relations among them are derived.

Efficiencies of power plants, quasi-static models and the geometric-mean temperature

NASA Astrophysics Data System (ADS)

Johal, Ramandeep S.

2017-02-01

Observed efficiencies of industrial power plants are often approximated by the square-root formula: 1 - √ T -/ T +, where T +( T -) is the highest (lowest) temperature achieved in the plant. This expression can be derived within finite-time thermodynamics, or, by entropy generation minimization, based on finite rates for the processes. In these analyses, a closely related quantity is the optimal value of the intermediate temperature for the hot stream, given by the geometric-mean value: √ T +/ T -. In this paper, instead of finite-time models, we propose to model the operation of plants by quasi-static work extraction models, with one reservoir (source/sink) as finite, while the other as practically infinite. No simplifying assumption is made on the nature of the finite system. This description is consistent with two model hypotheses, each yielding a specific value of the intermediate temperature, say T 1 and T 2. The lack of additional information on validity of the hypothesis that may be actually realized, motivates to approach the problem as an exercise in inductive inference. Thus we define an expected value of the intermediate temperature as the equally weighted mean: ( T 1 + T 2)/2. It is shown that the expected value is very closely given by the geometric-mean value for almost all of the observed power plants.

Stabilization of lower hybrid drift modes by finite parallel wavenumber and electron temperature gradients in field-reversed configurations

NASA Astrophysics Data System (ADS)

Farengo, R.; Guzdar, P. N.; Lee, Y. C.

1989-08-01

The effect of finite parallel wavenumber and electron temperature gradients on the lower hybrid drift instability is studied in the parameter regime corresponding to the TRX-2 device [Fusion Technol. 9, 48 (1986)]. Perturbations in the electrostatic potential and all three components of the vector potential are considered and finite beta electron orbit modifications are included. The electron temperature gradient decreases the growth rate of the instability but, for kz=0, unstable modes exist for ηe(=T'en0/Ten0)>6. Since finite kz effects completely stabilize the mode at small values of kz/ky(≂5×10-3), magnetic shear could be responsible for stabilizing the lower hybrid drift instability in field-reversed configurations.

A finite-volume module for all-scale Earth-system modelling at ECMWF

NASA Astrophysics Data System (ADS)

Kühnlein, Christian; Malardel, Sylvie; Smolarkiewicz, Piotr

2017-04-01

We highlight recent advancements in the development of the finite-volume module (FVM) (Smolarkiewicz et al., 2016) for the IFS at ECMWF. FVM represents an alternative dynamical core that complements the operational spectral dynamical core of the IFS with new capabilities. Most notably, these include a compact-stencil finite-volume discretisation, flexible meshes, conservative non-oscillatory transport and all-scale governing equations. As a default, FVM solves the compressible Euler equations in a geospherical framework (Szmelter and Smolarkiewicz, 2010). The formulation incorporates a generalised terrain-following vertical coordinate. A hybrid computational mesh, fully unstructured in the horizontal and structured in the vertical, enables efficient global atmospheric modelling. Moreover, a centred two-time-level semi-implicit integration scheme is employed with 3D implicit treatment of acoustic, buoyant, and rotational modes. The associated 3D elliptic Helmholtz problem is solved using a preconditioned Generalised Conjugate Residual approach. The solution procedure employs the non-oscillatory finite-volume MPDATA advection scheme that is bespoke for the compressible dynamics on the hybrid mesh (Kühnlein and Smolarkiewicz, 2017). The recent progress of FVM is illustrated with results of benchmark simulations of intermediate complexity, and comparison to the operational spectral dynamical core of the IFS. C. Kühnlein, P.K. Smolarkiewicz: An unstructured-mesh finite-volume MPDATA for compressible atmospheric dynamics, J. Comput. Phys. (2017), in press. P.K. Smolarkiewicz, W. Deconinck, M. Hamrud, C. Kühnlein, G. Mozdzynski, J. Szmelter, N.P. Wedi: A finite-volume module for simulating global all-scale atmospheric flows, J. Comput. Phys. 314 (2016) 287-304. J. Szmelter, P.K. Smolarkiewicz: An edge-based unstructured mesh discretisation in geospherical framework, J. Comput. Phys. 229 (2010) 4980-4995.

Understanding human dynamics in microblog posting activities

NASA Astrophysics Data System (ADS)

Jiang, Zhihong; Zhang, Yubao; Wang, Hui; Li, Pei

2013-02-01

Human activity patterns are an important issue in behavior dynamics research. Empirical evidence indicates that human activity patterns can be characterized by a heavy-tailed inter-event time distribution. However, most researchers give an understanding by only modeling the power-law feature of the inter-event time distribution, and those overlooked non-power-law features are likely to be nontrivial. In this work, we propose a behavior dynamics model, called the finite memory model, in which humans adaptively change their activity rates based on a finite memory of recent activities, which is driven by inherent individual interest. Theoretical analysis shows a finite memory model can properly explain various heavy-tailed inter-event time distributions, including a regular power law and some non-power-law deviations. To validate the model, we carry out an empirical study based on microblogging activity from thousands of microbloggers in the Celebrity Hall of the Sina microblog. The results show further that the model is reasonably effective. We conclude that finite memory is an effective dynamics element to describe the heavy-tailed human activity pattern.

Large Angle Transient Dynamics (LATDYN) user's manual

NASA Technical Reports Server (NTRS)

Abrahamson, A. Louis; Chang, Che-Wei; Powell, Michael G.; Wu, Shih-Chin; Bingel, Bradford D.; Theophilos, Paula M.

1991-01-01

A computer code for modeling the large angle transient dynamics (LATDYN) of structures was developed to investigate techniques for analyzing flexible deformation and control/structure interaction problems associated with large angular motions of spacecraft. This type of analysis is beyond the routine capability of conventional analytical tools without simplifying assumptions. In some instances, the motion may be sufficiently slow and the spacecraft (or component) sufficiently rigid to simplify analyses of dynamics and controls by making pseudo-static and/or rigid body assumptions. The LATDYN introduces a new approach to the problem by combining finite element structural analysis, multi-body dynamics, and control system analysis in a single tool. It includes a type of finite element that can deform and rotate through large angles at the same time, and which can be connected to other finite elements either rigidly or through mechanical joints. The LATDYN also provides symbolic capabilities for modeling control systems which are interfaced directly with the finite element structural model. Thus, the nonlinear equations representing the structural model are integrated along with the equations representing sensors, processing, and controls as a coupled system.

3-D inelastic analysis methods for hot section components (base program). [turbine blades, turbine vanes, and combustor liners

NASA Technical Reports Server (NTRS)

Wilson, R. B.; Bak, M. J.; Nakazawa, S.; Banerjee, P. K.

1984-01-01

A 3-D inelastic analysis methods program consists of a series of computer codes embodying a progression of mathematical models (mechanics of materials, special finite element, boundary element) for streamlined analysis of combustor liners, turbine blades, and turbine vanes. These models address the effects of high temperatures and thermal/mechanical loadings on the local (stress/strain) and global (dynamics, buckling) structural behavior of the three selected components. These models are used to solve 3-D inelastic problems using linear approximations in the sense that stresses/strains and temperatures in generic modeling regions are linear functions of the spatial coordinates, and solution increments for load, temperature and/or time are extrapolated linearly from previous information. Three linear formulation computer codes, referred to as MOMM (Mechanics of Materials Model), MHOST (MARC-Hot Section Technology), and BEST (Boundary Element Stress Technology), were developed and are described.

Influence of Synaptic Depression on Memory Storage Capacity

NASA Astrophysics Data System (ADS)

Otsubo, Yosuke; Nagata, Kenji; Oizumi, Masafumi; Okada, Masato

2011-08-01

Synaptic efficacy between neurons is known to change within a short time scale dynamically. Neurophysiological experiments show that high-frequency presynaptic inputs decrease synaptic efficacy between neurons. This phenomenon is called synaptic depression, a short term synaptic plasticity. Many researchers have investigated how the synaptic depression affects the memory storage capacity. However, the noise has not been taken into consideration in their analysis. By introducing ``temperature'', which controls the level of the noise, into an update rule of neurons, we investigate the effects of synaptic depression on the memory storage capacity in the presence of the noise. We analytically compute the storage capacity by using a statistical mechanics technique called Self Consistent Signal to Noise Analysis (SCSNA). We find that the synaptic depression decreases the storage capacity in the case of finite temperature in contrast to the case of the low temperature limit, where the storage capacity does not change.

Anomalous Structural Disorder in Supported Pt Nanoparticles

DOE PAGES

Vila, Fernando D.; Rehr, John J.; Nuzzo, Ralph G.; ...

2017-07-02

Supported Pt nanocatalysts generally exhibit anomalous behavior, including negative thermal expansion and large structural disorder. Finite temperature DFT/MD simulations reproduce these properties, showing that they are largely explained by a combination of thermal vibrations and low-frequency disorder. We show in this paper that a full interpretation is more complex and that the DFT/MD mean-square relative displacements (MSRD) can be further separated into vibrational disorder, “dynamic structural disorder” (DSD), and long-time equilibrium fluctuations of the structure dubbed “anomalous structural disorder” (ASD). We find that the vibrational and DSD components behave normally, increasing linearly with temperature while the ASD decreases, reflecting themore » evolution of mean nanoparticle geometry. Finally, as a consequence the usual procedure of fitting the MSRD to normal vibrations plus temperature-independent static disorder results in unphysical bond strengths and Grüneisen parameters.« less

The unstaggered extension to GFDL's FV3 dynamical core on the cubed-sphere

NASA Astrophysics Data System (ADS)

Chen, X.; Lin, S. J.; Harris, L.

2017-12-01

Finite-volume schemes have become popular for atmospheric transport since they provide intrinsic mass conservation to constituent species. Many CFD codes use unstaggered discretizations for finite volume methods with an approximate Riemann solver. However, this approach is inefficient for geophysical flows due to the complexity of the Riemann solver. We introduce a Low Mach number Approximate Riemann Solver (LMARS) simplified using assumptions appropriate for atmospheric flows: the wind speed is much slower than the sound speed, weak discontinuities, and locally uniform sound wave velocity. LMARS makes possible a Riemann-solver-based dynamical core comparable in computational efficiency to many current dynamical cores. We will present a 3D finite-volume dynamical core using LMARS in a cubed-sphere geometry with a vertically Lagrangian discretization. Results from standard idealized test cases will be discussed.

Temperature Scaling Law for Quantum Annealing Optimizers.

PubMed

Albash, Tameem; Martin-Mayor, Victor; Hen, Itay

2017-09-15

Physical implementations of quantum annealing unavoidably operate at finite temperatures. We point to a fundamental limitation of fixed finite temperature quantum annealers that prevents them from functioning as competitive scalable optimizers and show that to serve as optimizers annealer temperatures must be appropriately scaled down with problem size. We derive a temperature scaling law dictating that temperature must drop at the very least in a logarithmic manner but also possibly as a power law with problem size. We corroborate our results by experiment and simulations and discuss the implications of these to practical annealers.

Quantitative magneto-optical analysis of the role of finite temperatures on the critical state in YBCO thin films

NASA Astrophysics Data System (ADS)

Albrecht, Joachim; Brück, Sebastian; Stahl, Claudia; Ruoß, Stephen

2016-11-01

We use quantitative magneto-optical microscopy to investigate the influence of finite temperatures on the critical state of thin YBCO films. In particular, temperature and time dependence of supercurrents in inhomogeneous and anisotropic films are analyzed to extract the role of temperature on the supercurrents themselves and the influence of thermally activated relaxation. We find that inhomogeneities and anisotropies of the current density distribution correspond to a different temperature dependence of local supercurrents. In addition, the thermally activated decay of supercurrents can be used to extract local vortex pinning energies. With these results the modification of vortex pinning introduced by substrate structures is studied. In summary the local investigation of supercurrent densities allows the full description of the vortex pinning landscape with respect to pinning forces and energies in superconducting films with complex properties under the influence of finite temperatures.

Finite-Temperature Hydrogen Adsorption/Desorption Thermodynamics Driven by Soft Vibration Modes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Woo, Sung-Jae; Lee, Eui-Sup; Yoon, Mina

2013-01-01

It is widely accepted that room-temperature hydrogen storage on nanostructured or porous materials requires enhanced dihydrogen adsorption. In this work we reveal that room-temperature hydrogen storage is possible not only by the enhanced adsorption, but also by making use of the vibrational free energy from soft vibration modes. These modes exist for example in the case of metallo-porphyrin-incorporated graphenes (M-PIGs) with out-of-plane ( buckled ) metal centers. There, the in-plane potential surfaces are flat because of multiple-orbital-coupling between hydrogen molecules and the buckled-metal centers. This study investigates the finite-temperature adsorption/desorption thermodynamics of hydrogen molecules adsorbed on M-PIGs by employing first-principlesmore » total energy and vibrational spectrum calculations. Our results suggest that the current design strategy for room-temperature hydrogen storage materials should be modified by explicitly taking finite-temperature vibration thermodynamics into account.« less

Persistence in a Random Bond Ising Model of Socio-Econo Dynamics

NASA Astrophysics Data System (ADS)

Jain, S.; Yamano, T.

We study the persistence phenomenon in a socio-econo dynamics model using computer simulations at a finite temperature on hypercubic lattices in dimensions up to five. The model includes a "social" local field which contains the magnetization at time t. The nearest neighbour quenched interactions are drawn from a binary distribution which is a function of the bond concentration, p. The decay of the persistence probability in the model depends on both the spatial dimension and p. We find no evidence of "blocking" in this model. We also discuss the implications of our results for possible applications in the social and economic fields. It is suggested that the absence, or otherwise, of blocking could be used as a criterion to decide on the validity of a given model in different scenarios.

Dynamical stability of a many-body Kapitza pendulum

DOE Office of Scientific and Technical Information (OSTI.GOV)

Citro, Roberta, E-mail: citro@sa.infn.it; Dalla Torre, Emanuele G., E-mail: emanuele.dalla-torre@biu.ac.il; Department of Physics, Harvard University, Cambridge, MA 02138

We consider a many-body generalization of the Kapitza pendulum: the periodically-driven sine–Gordon model. We show that this interacting system is dynamically stable to periodic drives with finite frequency and amplitude. This finding is in contrast to the common belief that periodically-driven unbounded interacting systems should always tend to an absorbing infinite-temperature state. The transition to an unstable absorbing state is described by a change in the sign of the kinetic term in the Floquet Hamiltonian and controlled by the short-wavelength degrees of freedom. We investigate the stability phase diagram through an analytic high-frequency expansion, a self-consistent variational approach, and amore » numeric semiclassical calculation. Classical and quantum experiments are proposed to verify the validity of our results.« less

Heat transfer models for predicting Salmonella enteritidis in shell eggs through supply chain distribution.

PubMed

Almonacid, S; Simpson, R; Teixeira, A

2007-11-01

Egg and egg preparations are important vehicles for Salmonella enteritidis infections. The influence of time-temperature becomes important when the presence of this organism is found in commercial shell eggs. A computer-aided mathematical model was validated to estimate surface and interior temperature of shell eggs under variable ambient and refrigerated storage temperature. A risk assessment of S. enteritidis based on the use of this model, coupled with S. enteritidis kinetics, has already been reported in a companion paper published earlier in JFS. The model considered the actual geometry and composition of shell eggs and was solved by numerical techniques (finite differences and finite elements). Parameters of interest such as local (h) and global (U) heat transfer coefficient, thermal conductivity, and apparent volumetric specific heat were estimated by an inverse procedure from experimental temperature measurement. In order to assess the error in predicting microbial population growth, theoretical and experimental temperatures were applied to a S. enteritidis growth model taken from the literature. Errors between values of microbial population growth calculated from model predicted compared with experimentally measured temperatures were satisfactorily low: 1.1% and 0.8% for the finite difference and finite element model, respectively.

Finite element modeling of truss structures with frequency-dependent material damping

NASA Technical Reports Server (NTRS)

Lesieutre, George A.

1991-01-01

A physically motivated modelling technique for structural dynamic analysis that accommodates frequency dependent material damping was developed. Key features of the technique are the introduction of augmenting thermodynamic fields (AFT) to interact with the usual mechanical displacement field, and the treatment of the resulting coupled governing equations using finite element analysis methods. The AFT method is fully compatible with current structural finite element analysis techniques. The method is demonstrated in the dynamic analysis of a 10-bay planar truss structure, a structure representative of those contemplated for use in future space systems.

Fluctuations in the quark-meson model for QCD with isospin chemical potential

NASA Astrophysics Data System (ADS)

Kamikado, Kazuhiko; Strodthoff, Nils; von Smekal, Lorenz; Wambach, Jochen

2013-01-01

We study the two-flavor quark-meson (QM) model with the functional renormalization group (FRG) to describe the effects of collective mesonic fluctuations on the phase diagram of QCD at finite baryon and isospin chemical potentials, μB and μI. With only isospin chemical potential there is a precise equivalence between the competing dynamics of chiral versus pion condensation and that of collective mesonic and baryonic fluctuations in the quark-meson-diquark model for two-color QCD at finite baryon chemical potential. Here, finite μB = 3 μ introduces an additional dimension to the phase diagram as compared to two-color QCD, however. At zero temperature, the (μI, μ) plane of this phase diagram is strongly constrained by the "Silver Blaze problem." In particular, the onset of pion condensation must occur at μI =mπ / 2, independent of μ as long as μ +μI stays below the constituent quark mass of the QM model or the liquid-gas transition line of nuclear matter in QCD. In order to maintain this relation beyond mean field it is crucial to compute the pion mass from its timelike correlator with the FRG in a consistent way.

A combined experimental and finite element study to predict the failure mechanisms in SiC coated carbon/carbon composites at room and elevated temperatures under flexural loading

NASA Technical Reports Server (NTRS)

Mahfuz, Hassan; Das, Partha S.; Xue, Dongwei; Krishnagopalan, Jaya; Jeelani, Shaik

1993-01-01

Response of quasi-isotropic laminates of SiC coated Carbon/Carbon (C/C) composites have been investigated under flexural loading at various temperatures. Variation of load-deflection behavior with temperatures are studied. Increase in flexural strength and stiffness are observed with the rise in temperature. Extensive analyses through Optical Microscope (OM) and Non-Destructive Evaluation (NDE) have been performed to understand the failure mechanisms. Damage zone is found only within the neighborhood of the loading plane. Isoparametric layered shell elements developed on the basis of the first order shear deformation theory have been used to model the thin laminates of C/C under flexural loading. Large deformation behavior has been considered in the finite element analysis to account for the non-linearities encountered during the actual test. Data generated using finite element analysis are presented to corroborate the experimental findings, and a comparison in respect of displacement and stress-strain behavior are given to check the accuracy of the finite element analysis. Reasonable correlation between the experimental and finite element results have been established.

Relating dynamics of model unentangled, crystallizable polymeric liquids to their local structure

NASA Astrophysics Data System (ADS)

Nguyen, Hong T.; Hoy, Robert S.

We study the liquid-state dynamics of a recently developed, crystallizable bead-spring polymer model. The model possesses a single ground state (NCP, wherein monomers close-pack and chains are nematically aligned) for all finite bending stiffnesses kb, but the solid morphologies formed under cooling vary strongly with kb, varying from NCP to amorphous. We find that systems with kb producing amorphous order are good glass-formers exhibiting the classic Vogel-Fulcher slowdown with decreasing temperature T. In contrast, systems with kb producing crystalline solids exhibit a simpler dynamics when kb is small. Larger kb produce more complex dynamics, but these are associated with the existence of an intermediate nematic liquid rather than glassy slowdown. We relate these differences to local, cluster-level structure measured via TCC analyses. Formation propensities and lifetimes of various clusters (associated with amorphous or crystalline order) vary strongly with kb and T. We relate these differences to those measured by the self-intermediate scattering function and other macroscopic measures of dynamics. Our results should aid in understanding the competition between crystallization and glass-formation in synthetic polymers.

Simulation of Aluminum Micro-mirrors for Space Applications at Cryogenic Temperatures

NASA Technical Reports Server (NTRS)

Kuhn, J. L.; Dutta, S. B.; Greenhouse, M. A.; Mott, D. B.

2000-01-01

Closed form and finite element models are developed to predict the device response of aluminum electrostatic torsion micro-mirrors fabricated on silicon substrate for space applications at operating temperatures of 30K. Initially, closed form expressions for electrostatic pressure arid mechanical restoring torque are used to predict the pull-in and release voltages at room temperature. Subsequently, a detailed mechanical finite element model is developed to predict stresses and vertical beam deflection induced by the electrostatic and thermal loads. An incremental and iterative solution method is used in conjunction with the nonlinear finite element model and closed form electrostatic equations to solve. the coupled electro-thermo-mechanical problem. The simulation results are compared with experimental measurements at room temperature of fabricated micro-mirror devices.

Dynamic analysis of solid propellant grains subjected to ignition pressurization loading

NASA Astrophysics Data System (ADS)

Chyuan, Shiang-Woei

2003-11-01

Traditionally, the transient analysis of solid propellant grains subjected to ignition pressurization loading was not considered, and quasi-elastic-static analysis was widely adopted for structural integrity because the analytical task gets simplified. But it does not mean that the dynamic effect is not useful and could be neglected arbitrarily, and this effect usually plays a very important role for some critical design. In order to simulate the dynamic response for solid rocket motor, a transient finite element model, accompanied by concepts of time-temperature shift principle, reduced integration and thermorheologically simple material assumption, was used. For studying the dynamic response, diverse ignition pressurization loading cases were used and investigated in the present paper. Results show that the dynamic effect is important for structural integrity of solid propellant grains under ignition pressurization loading. Comparing the effective stress of transient analysis and of quasi-elastic-static analysis, one can see that there is an obvious difference between them because of the dynamic effect. From the work of quasi-elastic-static and transient analyses, the dynamic analysis highlighted several areas of interest and a more accurate and reasonable result could be obtained for the engineer.

Coupled thermomechanical behavior of graphene using the spring-based finite element approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Georgantzinos, S. K., E-mail: sgeor@mech.upatras.gr; Anifantis, N. K., E-mail: nanif@mech.upatras.gr; Giannopoulos, G. I., E-mail: ggiannopoulos@teiwest.gr

The prediction of the thermomechanical behavior of graphene using a new coupled thermomechanical spring-based finite element approach is the aim of this work. Graphene sheets are modeled in nanoscale according to their atomistic structure. Based on molecular theory, the potential energy is defined as a function of temperature, describing the interatomic interactions in different temperature environments. The force field is approached by suitable straight spring finite elements. Springs simulate the interatomic interactions and interconnect nodes located at the atomic positions. Their stiffness matrix is expressed as a function of temperature. By using appropriate boundary conditions, various different graphene configurations aremore » analyzed and their thermo-mechanical response is approached using conventional finite element procedures. A complete parametric study with respect to the geometric characteristics of graphene is performed, and the temperature dependency of the elastic material properties is finally predicted. Comparisons with available published works found in the literature demonstrate the accuracy of the proposed method.« less

Finite-element numerical modeling of atmospheric turbulent boundary layer

NASA Technical Reports Server (NTRS)

Lee, H. N.; Kao, S. K.

1979-01-01

A dynamic turbulent boundary-layer model in the neutral atmosphere is constructed, using a dynamic turbulent equation of the eddy viscosity coefficient for momentum derived from the relationship among the turbulent dissipation rate, the turbulent kinetic energy and the eddy viscosity coefficient, with aid of the turbulent second-order closure scheme. A finite-element technique was used for the numerical integration. In preliminary results, the behavior of the neutral planetary boundary layer agrees well with the available data and with the existing elaborate turbulent models, using a finite-difference scheme. The proposed dynamic formulation of the eddy viscosity coefficient for momentum is particularly attractive and can provide a viable alternative approach to study atmospheric turbulence, diffusion and air pollution.

Nonlinear static and dynamic finite element analysis of an eccentrically loaded graphite-epoxy beam

NASA Technical Reports Server (NTRS)

Fasanella, Edwin L.; Jackson, Karen E.; Jones, Lisa E.

1991-01-01

The Dynamic Crash Analysis of Structures (DYCAT) and NIKE3D nonlinear finite element codes were used to model the static and implulsive response of an eccentrically loaded graphite-epoxy beam. A 48-ply unidirectional composite beam was tested under an eccentric axial compressive load until failure. This loading configuration was chosen to highlight the capabilities of two finite element codes for modeling a highly nonlinear, large deflection structural problem which has an exact solution. These codes are currently used to perform dynamic analyses of aircraft structures under impact loads to study crashworthiness and energy absorbing capabilities. Both beam and plate element models were developed to compare with the experimental data using the DYCAST and NIKE3D codes.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dumitru, Irina, E-mail: aniri-dum@yahoo.com; Isar, Aurelian

In the framework of the theory of open systems based on completely positive quantum dynamical semigroups, we give a description of the continuous variable entanglement for a system consisting of two non-interacting bosonic modes embedded in a thermal environment. The calculated measure of entanglement is entanglement of formation. We describe the evolution of entanglement in terms of the covariance matrix for symmetric Gaussian input states. In the case of an entangled initial squeezed thermal state, entanglement suppression (entanglement sudden death) takes place, for all non-zero temperatures of the thermal bath. After that, the system remains for all times in amore » separable state. For a zero temperature of the thermal bath, the system remains entangled for all finite times, but in the limit of asymptotic large times the state becomes separable.« less

Adiabatic Quantum Search in Open Systems.

PubMed

Wild, Dominik S; Gopalakrishnan, Sarang; Knap, Michael; Yao, Norman Y; Lukin, Mikhail D

2016-10-07

Adiabatic quantum algorithms represent a promising approach to universal quantum computation. In isolated systems, a key limitation to such algorithms is the presence of avoided level crossings, where gaps become extremely small. In open quantum systems, the fundamental robustness of adiabatic algorithms remains unresolved. Here, we study the dynamics near an avoided level crossing associated with the adiabatic quantum search algorithm, when the system is coupled to a generic environment. At zero temperature, we find that the algorithm remains scalable provided the noise spectral density of the environment decays sufficiently fast at low frequencies. By contrast, higher order scattering processes render the algorithm inefficient at any finite temperature regardless of the spectral density, implying that no quantum speedup can be achieved. Extensions and implications for other adiabatic quantum algorithms will be discussed.

Role of temperature on static correlational properties in a spin-polarized electron gas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arora, Priya; Moudgil, R. K., E-mail: rkmoudgil@kuk.ac.in; Kumar, Krishan

We have studied the effect of temperature on the static correlational properties of a spin-polarized three-dimensional electron gas (3DEG) over a wide coupling and temperature regime. This problem has been very recently studied by Brown et al. using the restricted path-integral Monte Carlo (RPIMC) technique in the warm-dense regime. To this endeavor, we have used the finite temperature version of the dynamical mean-field theory of Singwi et al, the so-called quantum STLS (qSTLS) approach. The static density structure factor and the static pair-correlation function are calculated, and compared with the RPIMC simulation data. We find an excellent agreement with themore » simulation at high temperature over a wide coupling range. However, the agreement is seen to somewhat deteriorate with decreasing temperature. The pair-correlation function is found to become small negative for small electron separation. This may be attributed to the inadequacy of the mean-field theory in dealing with the like spin electron correlations in the strong-coupling domain. A nice agreement with RPIMC data at high temperature seems to arise due to weakening of both the exchange and coulomb correlations with rising temperature.« less

An efficient, explicit finite-rate algorithm to compute flows in chemical nonequilibrium

NASA Technical Reports Server (NTRS)

Palmer, Grant

1989-01-01

An explicit finite-rate code was developed to compute hypersonic viscous chemically reacting flows about three-dimensional bodies. Equations describing the finite-rate chemical reactions were fully coupled to the gas dynamic equations using a new coupling technique. The new technique maintains stability in the explicit finite-rate formulation while permitting relatively large global time steps.

Nonlinear dynamic modeling of a V-shaped metal based thermally driven MEMS actuator for RF switches

NASA Astrophysics Data System (ADS)

Bakri-Kassem, Maher; Dhaouadi, Rached; Arabi, Mohamed; Estahbanati, Shahabeddin V.; Abdel-Rahman, Eihab

2018-05-01

In this paper, we propose a new dynamic model to describe the nonlinear characteristics of a V-shaped (chevron) metallic-based thermally driven MEMS actuator. We developed two models for the thermal actuator with two configurations. The first MEMS configuration has a small tip connected to the shuttle, while the second configuration has a folded spring and a wide beam attached to the shuttle. A detailed finite element model (FEM) and a lumped element model (LEM) are proposed for each configuration to completely characterize the electro-thermal and thermo-mechanical behaviors. The nonlinear resistivity of the polysilicon layer is extracted from the measured current-voltage (I-V) characteristics of the actuator and the simulated corresponding temperatures in the FEM model, knowing the resistivity of the polysilicon at room temperature from the manufacture’s handbook. Both developed models include the nonlinear temperature-dependent material properties. Numerical simulations in comparison with experimental data using a dedicated MEMS test apparatus verify the accuracy of the proposed LEM model to represent the complex dynamics of the thermal MEMS actuator. The LEM and FEM simulation results show an accuracy ranging from a maximum of 13% error down to a minimum of 1.4% error. The actuator with the lower thermal load to air that includes a folded spring (FS), also known as high surface area actuator is compared to the actuator without FS, also known as low surface area actuator, in terms of the I-V characteristics, power consumption, and experimental static and dynamic responses of the tip displacement.

Finite-temperature fluid–insulator transition of strongly interacting 1D disordered bosons

PubMed Central

Michal, Vincent P.; Aleiner, Igor L.; Altshuler, Boris L.; Shlyapnikov, Georgy V.

2016-01-01

We consider the many-body localization–delocalization transition for strongly interacting one-dimensional disordered bosons and construct the full picture of finite temperature behavior of this system. This picture shows two insulator–fluid transitions at any finite temperature when varying the interaction strength. At weak interactions, an increase in the interaction strength leads to insulator → fluid transition, and, for large interactions, there is a reentrance to the insulator regime. It is feasible to experimentally verify these predictions by tuning the interaction strength with the use of Feshbach or confinement-induced resonances, for example, in 7Li or 39K. PMID:27436894

Tunneling of Massive Flux Lines in a High Tc Superconductor at absolute Zero

NASA Astrophysics Data System (ADS)

Narahari Achar, B. N.; Waleed Gaber, M.

1997-11-01

Our previous study(M. W. Gaber and B. N. N. Achar, Phys. Rev. B52, 1314(1995)) of quantum tunneling of damped flux lines of finite mass has been extended over the temperature range from the crossover temperature T0 to T=0 with a view to investigate further the temperature dependence of the tunneling rate found earlier. It has been found that at T=0, for the case of the cubic pinning potential, the action can be evaluated in a closed form for a flux line of finite length. The only non-zero contribution arises from the dissipation term resulting in a finite action.

Application of Dynamic Analysis in Semi-Analytical Finite Element Method.

PubMed

Liu, Pengfei; Xing, Qinyan; Wang, Dawei; Oeser, Markus

2017-08-30

Analyses of dynamic responses are significantly important for the design, maintenance and rehabilitation of asphalt pavement. In order to evaluate the dynamic responses of asphalt pavement under moving loads, a specific computational program, SAFEM, was developed based on a semi-analytical finite element method. This method is three-dimensional and only requires a two-dimensional FE discretization by incorporating Fourier series in the third dimension. In this paper, the algorithm to apply the dynamic analysis to SAFEM was introduced in detail. Asphalt pavement models under moving loads were built in the SAFEM and commercial finite element software ABAQUS to verify the accuracy and efficiency of the SAFEM. The verification shows that the computational accuracy of SAFEM is high enough and its computational time is much shorter than ABAQUS. Moreover, experimental verification was carried out and the prediction derived from SAFEM is consistent with the measurement. Therefore, the SAFEM is feasible to reliably predict the dynamic response of asphalt pavement under moving loads, thus proving beneficial to road administration in assessing the pavement's state.

Modeling the dynamic equilibrium between oligomers of (AlOCH3)n in methylaluminoxane (MAO). A theoretical study based on a combined quantum mechanical and statistical mechanical approach.

PubMed

Zurek, E; Woo, T K; Firman, T K; Ziegler, T

2001-01-15

Density functional theory (DFT) has been used to calculate the energies of 36 different methylaluminoxane (MAO) cage structures with the general formula (MeAlO)n, where n ranges from 4 to 16. A least-squares fit has been used to devise a formula which predicts the total energies of the MAO with different n's giving an rms deviation of 4.70 kcal/mol. These energies in conjunction with frequency calculations based on molecular mechanics have been used to estimate the finite temperature enthalpies, entropies, and free energies for these MAO structures. Furthermore, formulas have been devised which predict finite temperature enthalpies and entropies for MAO structures of any n for a temperature range of 198.15-598.15 K. Using these formulas, the free energies at different temperatures have been predicted for MAO structures where n ranges from 17 to 30. The free energy values were then used to predict the percentage of each n found at a given temperature. Our calculations give an average n value of 18.41, 17.23, 16.89, and 15.72 at 198.15, 298.15, 398.15, and 598.15 K, respectively. Topological arguments have also been used to show that the MAO cage structure contains a limited amount of square faces as compared to octagonal and hexagonal ones. It is also suggested that the limited number of square faces with their strained Al-O bonds explain the high molar Al:catalyst ratio required for activation. Moreover, in this study we outline a general methodology which may be used to calculate the percent abundance of an equilibrium mixture of oligomers with the general formula (X)n.

Numerical analysis for finite-range multitype stochastic contact financial market dynamic systems

NASA Astrophysics Data System (ADS)

Yang, Ge; Wang, Jun; Fang, Wen

2015-04-01

In an attempt to reproduce and study the dynamics of financial markets, a random agent-based financial price model is developed and investigated by the finite-range multitype contact dynamic system, in which the interaction and dispersal of different types of investment attitudes in a stock market are imitated by viruses spreading. With different parameters of birth rates and finite-range, the normalized return series are simulated by Monte Carlo simulation method and numerical studied by power-law distribution analysis and autocorrelation analysis. To better understand the nonlinear dynamics of the return series, a q-order autocorrelation function and a multi-autocorrelation function are also defined in this work. The comparisons of statistical behaviors of return series from the agent-based model and the daily historical market returns of Shanghai Composite Index and Shenzhen Component Index indicate that the proposed model is a reasonable qualitative explanation for the price formation process of stock market systems.

Reconnection Dynamics and Mutual Friction in Quantum Turbulence

NASA Astrophysics Data System (ADS)

Laurie, Jason; Baggaley, Andrew W.

2015-07-01

We investigate the behaviour of the mutual friction force in finite temperature quantum turbulence in He, paying particular attention to the role of quantized vortex reconnections. Through the use of the vortex filament model, we produce three experimentally relevant types of vortex tangles in steady-state conditions, and examine through statistical analysis, how local properties of the tangle influence the mutual friction force. Finally, by monitoring reconnection events, we present evidence to indicate that vortex reconnections are the dominant mechanism for producing areas of high curvature and velocity leading to regions of high mutual friction, particularly for homogeneous and isotropic vortex tangles.

Thermoviscoplastic response of thin plates subjected to intense local heating

NASA Technical Reports Server (NTRS)

Byrom, Ted G.; Allen, David H.; Thornton, Earl A.

1992-01-01

A finite element method is employed to investigate the thermoviscoplastic response of a half-cylinder to intense localized transient heating. Thermoviscoplastic material behavior is characterized by the Bodner-Partom constitutive model. Structure geometry is modeled with a three-dimensional assembly of CST-DKT plate elements incorporating the large deflection von Karman assumptions. The paper compares the results of a dynamic analysis with a quasi-static analysis for the half-cylinder structure with a step-function transient temperature loading similar to that which may be encountered with shock wave interference on a hypersonic leading edge.

Response to ``Comment on `Excitations in photoactive molecules from quantum Monte Carlo' '' [J. Chem. Phys. 122, 087101 (2005)

NASA Astrophysics Data System (ADS)

Filippi, Claudia; Buda, Francesco

2005-02-01

We find that regions of the excited state potential energy surface of formaldimine, which are accessible from the Franck-Condon configuration, are incorrectly described by the restricted open-shell Kohn-Sham (ROKS) approach. In these regions, the deviations of the ROKS energies from the time-dependent density functional theory results are not a simple shift. Contrary to what is argued in the Comment by Doltsinis and Fink [J. Chem. Phys.XX, XXX (2004)], these differences can play a role in the excited state molecular dynamics of formaldimine at finite temperature.

Multicomponent exciton gas in cuprous oxide: cooling behaviour and the role of Auger decay

NASA Astrophysics Data System (ADS)

Semkat, D.; Sobkowiak, S.; Schöne, F.; Stolz, H.; Koch, Th; Fehske, H.

2017-10-01

In this paper we present a hydrodynamic model to describe the dynamics of para- and orthoexcitons in cuprous oxide at ultralow temperatures inside a stress induced potential trap. We take into account the finite lifetime of the excitons, the excitation process and exciton-phonon as well as exciton-exciton interaction. Furthermore, we model the two-body loss mechanism assuming an Auger-like effect and compare it to an alternative explanation which relies on the formation of biexcitons. We discuss in detail the influence on the numerical results and compare the predictions to experimental data.

Creating a Test Validated Structural Dynamic Finite Element Model of the X-56A Aircraft

NASA Technical Reports Server (NTRS)

Pak, Chan-Gi; Truong, Samson

2014-01-01

Small modeling errors in the finite element model will eventually induce errors in the structural flexibility and mass, thus propagating into unpredictable errors in the unsteady aerodynamics and the control law design. One of the primary objectives of the Multi Utility Technology Test-bed, X-56A aircraft, is the flight demonstration of active flutter suppression, and therefore in this study, the identification of the primary and secondary modes for the structural model tuning based on the flutter analysis of the X-56A aircraft. The ground vibration test-validated structural dynamic finite element model of the X-56A aircraft is created in this study. The structural dynamic finite element model of the X-56A aircraft is improved using a model tuning tool. In this study, two different weight configurations of the X-56A aircraft have been improved in a single optimization run. Frequency and the cross-orthogonality (mode shape) matrix were the primary focus for improvement, while other properties such as center of gravity location, total weight, and offdiagonal terms of the mass orthogonality matrix were used as constraints. The end result was a more improved and desirable structural dynamic finite element model configuration for the X-56A aircraft. Improved frequencies and mode shapes in this study increased average flutter speeds of the X-56A aircraft by 7.6% compared to the baseline model.

Rupture Dynamics Simulation for Non-Planar fault by a Curved Grid Finite Difference Method

NASA Astrophysics Data System (ADS)

Zhang, Z.; Zhu, G.; Chen, X.

2011-12-01

We first implement the non-staggered finite difference method to solve the dynamic rupture problem, with split-node, for non-planar fault. Split-node method for dynamic simulation has been used widely, because of that it's more precise to represent the fault plane than other methods, for example, thick fault, stress glut and so on. The finite difference method is also a popular numeric method to solve kinematic and dynamic problem in seismology. However, previous works focus most of theirs eyes on the staggered-grid method, because of its simplicity and computational efficiency. However this method has its own disadvantage comparing to non-staggered finite difference method at some fact for example describing the boundary condition, especially the irregular boundary, or non-planar fault. Zhang and Chen (2006) proposed the MacCormack high order non-staggered finite difference method based on curved grids to precisely solve irregular boundary problem. Based upon on this non-staggered grid method, we make success of simulating the spontaneous rupture problem. The fault plane is a kind of boundary condition, which could be irregular of course. So it's convinced that we could simulate rupture process in the case of any kind of bending fault plane. We will prove this method is valid in the case of Cartesian coordinate first. In the case of bending fault, the curvilinear grids will be used.

Second order tensor finite element

NASA Technical Reports Server (NTRS)

Oden, J. Tinsley; Fly, J.; Berry, C.; Tworzydlo, W.; Vadaketh, S.; Bass, J.

1990-01-01

The results of a research and software development effort are presented for the finite element modeling of the static and dynamic behavior of anisotropic materials, with emphasis on single crystal alloys. Various versions of two dimensional and three dimensional hybrid finite elements were implemented and compared with displacement-based elements. Both static and dynamic cases are considered. The hybrid elements developed in the project were incorporated into the SPAR finite element code. In an extension of the first phase of the project, optimization of experimental tests for anisotropic materials was addressed. In particular, the problem of calculating material properties from tensile tests and of calculating stresses from strain measurements were considered. For both cases, numerical procedures and software for the optimization of strain gauge and material axes orientation were developed.

Flow Applications of the Least Squares Finite Element Method

NASA Technical Reports Server (NTRS)

Jiang, Bo-Nan

1998-01-01

The main thrust of the effort has been towards the development, analysis and implementation of the least-squares finite element method (LSFEM) for fluid dynamics and electromagnetics applications. In the past year, there were four major accomplishments: 1) special treatments in computational fluid dynamics and computational electromagnetics, such as upwinding, numerical dissipation, staggered grid, non-equal order elements, operator splitting and preconditioning, edge elements, and vector potential are unnecessary; 2) the analysis of the LSFEM for most partial differential equations can be based on the bounded inverse theorem; 3) the finite difference and finite volume algorithms solve only two Maxwell equations and ignore the divergence equations; and 4) the first numerical simulation of three-dimensional Marangoni-Benard convection was performed using the LSFEM.

Floquet-Magnus theory and generic transient dynamics in periodically driven many-body quantum systems

NASA Astrophysics Data System (ADS)

Kuwahara, Tomotaka; Mori, Takashi; Saito, Keiji

2016-04-01

This work explores a fundamental dynamical structure for a wide range of many-body quantum systems under periodic driving. Generically, in the thermodynamic limit, such systems are known to heat up to infinite temperature states in the long-time limit irrespective of dynamical details, which kills all the specific properties of the system. In the present study, instead of considering infinitely long-time scale, we aim to provide a general framework to understand the long but finite time behavior, namely the transient dynamics. In our analysis, we focus on the Floquet-Magnus (FM) expansion that gives a formal expression of the effective Hamiltonian on the system. Although in general the full series expansion is not convergent in the thermodynamics limit, we give a clear relationship between the FM expansion and the transient dynamics. More precisely, we rigorously show that a truncated version of the FM expansion accurately describes the exact dynamics for a certain time-scale. Our theory reveals an experimental time-scale for which non-trivial dynamical phenomena can be reliably observed. We discuss several dynamical phenomena, such as the effect of small integrability breaking, efficient numerical simulation of periodically driven systems, dynamical localization and thermalization. Especially on thermalization, we discuss a generic scenario on the prethermalization phenomenon in periodically driven systems.

An 8-node tetrahedral finite element suitable for explicit transient dynamic simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Key, S.W.; Heinstein, M.W.; Stone, C.M.

1997-12-31

Considerable effort has been expended in perfecting the algorithmic properties of 8-node hexahedral finite elements. Today the element is well understood and performs exceptionally well when used in modeling three-dimensional explicit transient dynamic events. However, the automatic generation of all-hexahedral meshes remains an elusive achievement. The alternative of automatic generation for all-tetrahedral finite element is a notoriously poor performer, and the 10-node quadratic tetrahedral finite element while a better performer numerically is computationally expensive. To use the all-tetrahedral mesh generation extant today, the authors have explored the creation of a quality 8-node tetrahedral finite element (a four-node tetrahedral finite elementmore » enriched with four midface nodal points). The derivation of the element`s gradient operator, studies in obtaining a suitable mass lumping and the element`s performance in applications are presented. In particular, they examine the 80node tetrahedral finite element`s behavior in longitudinal plane wave propagation, in transverse cylindrical wave propagation, and in simulating Taylor bar impacts. The element only samples constant strain states and, therefore, has 12 hourglass modes. In this regard, it bears similarities to the 8-node, mean-quadrature hexahedral finite element. Given automatic all-tetrahedral meshing, the 8-node, constant-strain tetrahedral finite element is a suitable replacement for the 8-node hexahedral finite element and handbuilt meshes.« less

Computational fluid mechanics utilizing the variational principle of modeling damping seals

NASA Technical Reports Server (NTRS)

Abernathy, J. M.

1986-01-01

A computational fluid dynamics code for application to traditional incompressible flow problems has been developed. The method is actually a slight compressibility approach which takes advantage of the bulk modulus and finite sound speed of all real fluids. The finite element numerical analog uses a dynamic differencing scheme based, in part, on a variational principle for computational fluid dynamics. The code was developed in order to study the feasibility of damping seals for high speed turbomachinery. Preliminary seal analyses have been performed.

Evidence for a Finite-Temperature Insulator.

PubMed

Ovadia, M; Kalok, D; Tamir, I; Mitra, S; Sacépé, B; Shahar, D

2015-08-27

In superconductors the zero-resistance current-flow is protected from dissipation at finite temperatures (T) by virtue of the short-circuit condition maintained by the electrons that remain in the condensed state. The recently suggested finite-T insulator and the "superinsulating" phase are different because any residual mechanism of conduction will eventually become dominant as the finite-T insulator sets-in. If the residual conduction is small it may be possible to observe the transition to these intriguing states. We show that the conductivity of the high magnetic-field insulator terminating superconductivity in amorphous indium-oxide exhibits an abrupt drop, and seem to approach a zero conductance at T < 0.04 K. We discuss our results in the light of theories that lead to a finite-T insulator.

Size effects on the structural, electronic, and optical properties of (5,0) finite-length carbon nanotube: An ab-initio electronic structure study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tarighi Ahmadpour, Mahdi; Rostamnejadi, Ali; Hashemifar, S. Javad

2016-07-07

We use density functional computations to study the zero temperature structural, electronic, magnetic, and optical properties of (5,0) finite carbon nanotubes (FCNT), with length in the range of 4–44 Å. It is found that the structural and electronic properties of (5,0) FCNTs, in the ground state, converge at a length of about 30 Å, while the excited state properties exhibit long-range edge effects. We discuss that curvature effects enhance energy gap of FCNTs, in contrast to the known trend in the periodic limit. It is seen that compensation of curvature effects in two special small sizes may give rise to spontaneous magnetization.more » The obtained cohesive energies provide some insights into the effects of environment on the growth of FCNTs. The second-order difference of the total energies reveals an important magic size of about 15 Å. The optical and dynamical magnetic responses of the FCNTs to polarized electromagnetic pulses are studied by time dependent density functional theory. The results show that the static and dynamic magnetic properties mainly come from the edge carbon atoms. The optical absorption properties are described in terms of local field effects and characterized by Casida linear response method.« less

Influence of the multilayer coating obtained by the HVOF method on behavior of the steel barrier at dynamic loading

NASA Astrophysics Data System (ADS)

Radchenko, Pavel; Radchenko, Andrey; Batuev, Stanislav

2013-06-01

The high velocity (supersonic) oxy-fuel (HVOF) thermal spray technology is a rather recent addition to family of thermal spray processes. This technique is considered most modern of technologies of spraying. The increase in velocity of the particles at lower temperatures allowed reducing level of oxidation of the particles and to increase the density of a powder coating. In HVOF dry dusting applicators of the first and second generations was used the cylindrical nozzle, whereas in the third generation expanding Laval nozzles are used. This method allows the velocity of a gas flow to exceed to 2000 m/sec, and the velocities of the powder particles 800 m/sec. Recently many results on elastic and strength properties of the multilayer coatings obtained by supersonic flame spraying method are received. But the main part of works on research of the coating obtained by the HVOF method is devoted to research of their stress-strain state at static loadings. In this work the behavior of the steel barrier with the multilayer coating applied by HVOF is researched, at dynamic loading of projectile structure at different velocities of interaction. The problem was solved numerically within Lagrangian approach, a finite element method with the use of the explicit finite difference scheme of G. Johnson.

Accuracy of buffered-force QM/MM simulations of silica

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peguiron, Anke; Moras, Gianpietro; Colombi Ciacchi, Lucio

2015-02-14

We report comparisons between energy-based quantum mechanics/molecular mechanics (QM/MM) and buffered force-based QM/MM simulations in silica. Local quantities—such as density of states, charges, forces, and geometries—calculated with both QM/MM approaches are compared to the results of full QM simulations. We find the length scale over which forces computed using a finite QM region converge to reference values obtained in full quantum-mechanical calculations is ∼10 Å rather than the ∼5 Å previously reported for covalent materials such as silicon. Electrostatic embedding of the QM region in the surrounding classical point charges gives only a minor contribution to the force convergence. Whilemore » the energy-based approach provides accurate results in geometry optimizations of point defects, we find that the removal of large force errors at the QM/MM boundary provided by the buffered force-based scheme is necessary for accurate constrained geometry optimizations where Si–O bonds are elongated and for finite-temperature molecular dynamics simulations of crack propagation. Moreover, the buffered approach allows for more flexibility, since special-purpose QM/MM coupling terms that link QM and MM atoms are not required and the region that is treated at the QM level can be adaptively redefined during the course of a dynamical simulation.« less

FINITE-STATE APPROXIMATIONS TO DENUMERABLE-STATE DYNAMIC PROGRAMS,

DTIC Science & Technology

AIR FORCE OPERATIONS, LOGISTICS), (*INVENTORY CONTROL, DYNAMIC PROGRAMMING), (*DYNAMIC PROGRAMMING, APPROXIMATION(MATHEMATICS)), INVENTORY CONTROL, DECISION MAKING, STOCHASTIC PROCESSES, GAME THEORY, ALGORITHMS, CONVERGENCE

A Two-Dimensional Liquid Structure Explains the Elevated Melting Temperatures of Gallium Nanoclusters.

PubMed

Steenbergen, Krista G; Gaston, Nicola

2016-01-13

Melting in finite-sized materials differs in two ways from the solid-liquid phase transition in bulk systems. First, there is an inherent scaling of the melting temperature below that of the bulk, known as melting point depression. Second, at small sizes changes in melting temperature become nonmonotonic and show a size-dependence that is sensitive to the structure of the particle. Melting temperatures that exceed those of the bulk material have been shown to occur for a very limited range of nanoclusters, including gallium, but have still never been ascribed a convincing physical explanation. Here, we analyze the structure of the liquid phase in gallium clusters based on molecular dynamics simulations that reproduce the greater-than-bulk melting behavior observed in experiments. We observe persistent nonspherical shape distortion indicating a stabilization of the surface, which invalidates the paradigm of melting point depression. This shape distortion suggests that the surface acts as a constraint on the liquid state that lowers its entropy relative to that of the bulk liquid and thus raises the melting temperature.

Dynamic load balancing of applications

DOEpatents

Wheat, Stephen R.

1997-01-01

An application-level method for dynamically maintaining global load balance on a parallel computer, particularly on massively parallel MIMD computers. Global load balancing is achieved by overlapping neighborhoods of processors, where each neighborhood performs local load balancing. The method supports a large class of finite element and finite difference based applications and provides an automatic element management system to which applications are easily integrated.

Equivalence of Fluctuation Splitting and Finite Volume for One-Dimensional Gas Dynamics

NASA Technical Reports Server (NTRS)

Wood, William A.

1997-01-01

The equivalence of the discretized equations resulting from both fluctuation splitting and finite volume schemes is demonstrated in one dimension. Scalar equations are considered for advection, diffusion, and combined advection/diffusion. Analysis of systems is performed for the Euler and Navier-Stokes equations of gas dynamics. Non-uniform mesh-point distributions are included in the analyses.

Two characteristic temperatures for a Bose-Einstein condensate of a finite number of particles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Idziaszek, Z.; Institut fuer Theoretische Physik, Universitaet Hannover, D-30167 Hannover,; Rzazewski, K.

2003-09-01

We consider two characteristic temperatures for a Bose-Einstein condensate, which are related to certain properties of the condensate statistics. We calculate them for an ideal gas confined in power-law traps and show that they approach the critical temperature in the limit of large number of particles. The considered characteristic temperatures can be useful in the studies of Bose-Einstein condensates of a finite number of atoms indicating the point of a phase transition.

Dynamic analysis of Space Shuttle/RMS configuration using continuum approach

NASA Technical Reports Server (NTRS)

Ramakrishnan, Jayant; Taylor, Lawrence W., Jr.

1994-01-01

The initial assembly of Space Station Freedom involves the Space Shuttle, its Remote Manipulation System (RMS) and the evolving Space Station Freedom. The dynamics of this coupled system involves both the structural and the control system dynamics of each of these components. The modeling and analysis of such an assembly is made even more formidable by kinematic and joint nonlinearities. The current practice of modeling such flexible structures is to use finite element modeling in which the mass and interior dynamics is ignored between thousands of nodes, for each major component. The model characteristics of only tens of modes are kept out of thousands which are calculated. The components are then connected by approximating the boundary conditions and inserting the control system dynamics. In this paper continuum models are used instead of finite element models because of the improved accuracy, reduced number of model parameters, the avoidance of model order reduction, and the ability to represent the structural and control system dynamics in the same system of equations. Dynamic analysis of linear versions of the model is performed and compared with finite element model results. Additionally, the transfer matrix to continuum modeling is presented.

Finite Element Model Development For Aircraft Fuselage Structures

NASA Technical Reports Server (NTRS)

Buehrle, Ralph D.; Fleming, Gary A.; Pappa, Richard S.; Grosveld, Ferdinand W.

2000-01-01

The ability to extend the valid frequency range for finite element based structural dynamic predictions using detailed models of the structural components and attachment interfaces is examined for several stiffened aircraft fuselage structures. This extended dynamic prediction capability is needed for the integration of mid-frequency noise control technology. Beam, plate and solid element models of the stiffener components are evaluated. Attachment models between the stiffener and panel skin range from a line along the rivets of the physical structure to a constraint over the entire contact surface. The finite element models are validated using experimental modal analysis results.

Ground shake test of the UH-60A helicopter airframe and comparison with NASTRAN finite element model predictions

NASA Technical Reports Server (NTRS)

Howland, G. R.; Durno, J. A.; Twomey, W. J.

1990-01-01

Sikorsky Aircraft, together with the other major helicopter airframe manufacturers, is engaged in a study to improve the use of finite element analysis to predict the dynamic behavior of helicopter airframes, under a rotorcraft structural dynamics program called DAMVIBS (Design Analysis Methods for VIBrationS), sponsored by the NASA-Langley. The test plan and test results are presented for a shake test of the UH-60A BLACK HAWK helicopter. A comparison is also presented of test results with results obtained from analysis using a NASTRAN finite element model.

Theoretical simulation of the dual-heat-flux method in deep body temperature measurements.

PubMed

Huang, Ming; Chen, Wenxi

2010-01-01

Deep body temperature reveals individual physiological states, and is important in patient monitoring and chronobiological studies. An innovative dual-heat-flux method has been shown experimentally to be competitive with the conventional zero-heat-flow method in its performance, in terms of measurement accuracy and step response to changes in the deep temperature. We have utilized a finite element method to model and simulate the dynamic process of a dual-heat-flux probe in deep body temperature measurements to validate the fundamental principles of the dual-heat-flux method theoretically, and to acquire a detailed quantitative description of the thermal profile of the dual-heat-flux probe. The simulation results show that the estimated deep body temperature is influenced by the ambient temperature (linearly, at a maximum rate of 0.03 °C/°C) and the blood perfusion rate. The corresponding depth of the estimated temperature in the skin and subcutaneous tissue layer is consistent when using the dual-heat-flux probe. Insights in improving the performance of the dual-heat-flux method were discussed for further studies of dual-heat-flux probes, taking into account structural and geometric considerations.

Retrieving the ground state of spin glasses using thermal noise: Performance of quantum annealing at finite temperatures.

PubMed

Nishimura, Kohji; Nishimori, Hidetoshi; Ochoa, Andrew J; Katzgraber, Helmut G

2016-09-01

We study the problem to infer the ground state of a spin-glass Hamiltonian using data from another Hamiltonian with interactions disturbed by noise from the original Hamiltonian, motivated by the ground-state inference in quantum annealing on a noisy device. It is shown that the average Hamming distance between the inferred spin configuration and the true ground state is minimized when the temperature of the noisy system is kept at a finite value, and not at zero temperature. We present a spin-glass generalization of a well-established result that the ground state of a purely ferromagnetic Hamiltonian is best inferred at a finite temperature in the sense of smallest Hamming distance when the original ferromagnetic interactions are disturbed by noise. We use the numerical transfer-matrix method to establish the existence of an optimal finite temperature in one- and two-dimensional systems. Our numerical results are supported by mean-field calculations, which give an explicit expression of the optimal temperature to infer the spin-glass ground state as a function of variances of the distributions of the original interactions and the noise. The mean-field prediction is in qualitative agreement with numerical data. Implications on postprocessing of quantum annealing on a noisy device are discussed.

Three dimensional finite temperature SU(3) gauge theory near the phase transition

NASA Astrophysics Data System (ADS)

Bialas, P.; Daniel, L.; Morel, A.; Petersson, B.

2013-06-01

We have measured the correlation function of Polyakov loops on the lattice in three dimensional SU(3) gauge theory near its finite temperature phase transition. Using a new and powerful application of finite size scaling, we furthermore extend the measurements of the critical couplings to considerably larger values of the lattice sizes, both in the temperature and space directions, than was investigated earlier in this theory. With the help of these measurements we perform a detailed finite size scaling analysis, showing that for the critical exponents of the two dimensional three state Potts model the mass and the susceptibility fall on unique scaling curves. This strongly supports the expectation that the gauge theory is in the same universality class. The Nambu-Goto string model on the other hand predicts that the exponent ν has the mean field value, which is quite different from the value in the abovementioned Potts model. Using our values of the critical couplings we also determine the continuum limit of the value of the critical temperature in terms of the square root of the zero temperature string tension. This value is very near to the prediction of the Nambu-Goto string model in spite of the different critical behaviour.

Conformation and dynamics of polymer chains on dirty surfaces: A discrete-to-continuum approach

NASA Astrophysics Data System (ADS)

Foo, Grace M.; Pandey, R. B.

1998-07-01

A discrete-to-continuum (DC) simulation approach is introduced to study the statics and dynamics of polymer chains in two dimensions with quenched barriers, a dirty surface. In our DC hybrid approach, the large-scale relaxation of polymer chains on a discrete disordered lattice is followed by off-lattice simulation using a bead-spring chain model with a finitely extensible nonlinear elastic (FENE) potential for covalent bonds and Lennard-Jones (LJ) potential for nonbonded interactions. Segregation/folding of chains, which occurs at low temperatures (T=0.2, 1.0) with LJ interaction, becomes more difficult as the concentration of barriers increases, due to a screening effect of the barriers. In contrast to the chains' contraction at high temperature (i.e., T=5) and their collapse in athermal systems, chains are elongated on increasing the barrier concentration—a barrier-induced stretching. Variations of the root-mean-square (rms) displacements of the center of mass (Rcm) of the chains and their center node (Rcn) with time (t) show power-law behaviors (Rcm˜tν1, Rcn˜tν2) with nonuniversal exponents in the range ν1≃0.40-0.05 and ν2≃0.30-0.05, respectively, depending on temperature and barrier concentration. The radius of gyration (Rg) and the average bond length () expand on increasing the barrier concentration at low temperature and contract at high temperature, which is consistent with the variation of the width of the radial distribution function.

Dynamic modeling of photothermal interactions for laser-induced interstitial thermotherapy: parameter sensitivity analysis.

PubMed

Jiang, S C; Zhang, X X

2005-12-01

A two-dimensional model was developed to model the effects of dynamic changes in the physical properties on tissue temperature and damage to simulate laser-induced interstitial thermotherapy (LITT) treatment procedures with temperature monitoring. A modified Monte Carlo method was used to simulate photon transport in the tissue in the non-uniform optical property field with the finite volume method used to solve the Pennes bioheat equation to calculate the temperature distribution and the Arrhenius equation used to predict the thermal damage extent. The laser light transport and the heat transfer as well as the damage accumulation were calculated iteratively at each time step. The influences of different laser sources, different applicator sizes, and different irradiation modes on the final damage volume were analyzed to optimize the LITT treatment. The numerical results showed that damage volume was the smallest for the 1,064-nm laser, with much larger, similar damage volumes for the 980- and 850-nm lasers at normal blood perfusion rates. The damage volume was the largest for the 1,064-nm laser with significantly smaller, similar damage volumes for the 980- and 850-nm lasers with temporally interrupted blood perfusion. The numerical results also showed that the variations in applicator sizes, laser powers, heating durations and temperature monitoring ranges significantly affected the shapes and sizes of the thermal damage zones. The shapes and sizes of the thermal damage zones can be optimized by selecting different applicator sizes, laser powers, heating duration times, temperature monitoring ranges, etc.

TAP 1: A Finite Element Program for Steady-State Thermal Analysis of Convectively Cooled Structures

NASA Technical Reports Server (NTRS)

Thornton, E. A.

1976-01-01

The program has a finite element library of six elements: two conduction/convection elements to model heat transfer in a solid, two convection elements to model heat transfer in a fluid, and two integrated conduction/convection elements to represent combined heat transfer in tubular and plate/fin fluid passages. Nonlinear thermal analysis due to temperature dependent thermal parameters is performed using the Newton-Raphson iteration method. Program output includes nodal temperatures and element heat fluxes. Pressure drops in fluid passages may be computed as an option. A companion plotting program for displaying the finite element model and predicted temperature distributions is presented. User instructions and sample problems are presented in appendixes.

A Dynamic Finite Element Analysis of Human Foot Complex in the Sagittal Plane during Level Walking

PubMed Central

Qian, Zhihui; Ren, Lei; Ding, Yun; Hutchinson, John R.; Ren, Luquan

2013-01-01

The objective of this study is to develop a computational framework for investigating the dynamic behavior and the internal loading conditions of the human foot complex during locomotion. A subject-specific dynamic finite element model in the sagittal plane was constructed based on anatomical structures segmented from medical CT scan images. Three-dimensional gait measurements were conducted to support and validate the model. Ankle joint forces and moment derived from gait measurements were used to drive the model. Explicit finite element simulations were conducted, covering the entire stance phase from heel-strike impact to toe-off. The predicted ground reaction forces, center of pressure, foot bone motions and plantar surface pressure showed reasonably good agreement with the gait measurement data over most of the stance phase. The prediction discrepancies can be explained by the assumptions and limitations of the model. Our analysis showed that a dynamic FE simulation can improve the prediction accuracy in the peak plantar pressures at some parts of the foot complex by 10%–33% compared to a quasi-static FE simulation. However, to simplify the costly explicit FE simulation, the proposed model is confined only to the sagittal plane and has a simplified representation of foot structure. The dynamic finite element foot model proposed in this study would provide a useful tool for future extension to a fully muscle-driven dynamic three-dimensional model with detailed representation of all major anatomical structures, in order to investigate the structural dynamics of the human foot musculoskeletal system during normal or even pathological functioning. PMID:24244500

A dynamic finite element analysis of human foot complex in the sagittal plane during level walking.

PubMed

Qian, Zhihui; Ren, Lei; Ding, Yun; Hutchinson, John R; Ren, Luquan

2013-01-01

The objective of this study is to develop a computational framework for investigating the dynamic behavior and the internal loading conditions of the human foot complex during locomotion. A subject-specific dynamic finite element model in the sagittal plane was constructed based on anatomical structures segmented from medical CT scan images. Three-dimensional gait measurements were conducted to support and validate the model. Ankle joint forces and moment derived from gait measurements were used to drive the model. Explicit finite element simulations were conducted, covering the entire stance phase from heel-strike impact to toe-off. The predicted ground reaction forces, center of pressure, foot bone motions and plantar surface pressure showed reasonably good agreement with the gait measurement data over most of the stance phase. The prediction discrepancies can be explained by the assumptions and limitations of the model. Our analysis showed that a dynamic FE simulation can improve the prediction accuracy in the peak plantar pressures at some parts of the foot complex by 10%-33% compared to a quasi-static FE simulation. However, to simplify the costly explicit FE simulation, the proposed model is confined only to the sagittal plane and has a simplified representation of foot structure. The dynamic finite element foot model proposed in this study would provide a useful tool for future extension to a fully muscle-driven dynamic three-dimensional model with detailed representation of all major anatomical structures, in order to investigate the structural dynamics of the human foot musculoskeletal system during normal or even pathological functioning.

Yang-Mills correlators across the deconfinement phase transition

NASA Astrophysics Data System (ADS)

Reinosa, U.; Serreau, J.; Tissier, M.; Tresmontant, A.

2017-02-01

We compute the finite temperature ghost and gluon propagators of Yang-Mills theory in the Landau-DeWitt gauge. The background field that enters the definition of the latter is intimately related with the (gauge-invariant) Polyakov loop and serves as an equivalent order parameter for the deconfinement transition. We use an effective gauge-fixed description where the nonperturbative infrared dynamics of the theory is parametrized by a gluon mass which, as argued elsewhere, may originate from the Gribov ambiguity. In this scheme, one can perform consistent perturbative calculations down to infrared momenta, which have been shown to correctly describe the phase diagram of Yang-Mills theories in four dimensions as well as the zero-temperature correlators computed in lattice simulations. In this article, we provide the one-loop expressions of the finite temperature Landau-DeWitt ghost and gluon propagators for a large class of gauge groups and present explicit results for the SU(2) case. These are substantially different from those previously obtained in the Landau gauge, which corresponds to a vanishing background field. The nonanalyticity of the order parameter across the transition is directly imprinted onto the propagators in the various color modes. In the SU(2) case, this leads, for instance, to a cusp in the electric and magnetic gluon susceptibilities as well as similar signatures in the ghost sector. We mention the possibility that such distinctive features of the transition could be measured in lattice simulations in the background field gauge studied here.

High-speed nanoscale characterization of dewetting via dynamic transmission electron microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hihath, Sahar; Department of Physics, University of California, Davis, 1 Shields Ave., Davis, California 95616; Santala, Melissa K.

The dewetting of thin films can occur in either the solid or the liquid state for which different mass transport mechanisms are expected to control morphological changes. Traditionally, dewetting dynamics have been examined on time scales between several seconds to hours, and length scales ranging between nanometers and millimeters. The determination of mass transport mechanisms on the nanoscale, however, requires nanoscale spatial resolution and much shorter time scales. This study reports the high-speed observation of dewetting phenomena for kinetically constrained Ni thin films on crystalline SrTiO{sub 3} substrates. Movie-mode Dynamic Transmission Electron Microscopy (DTEM) was used for high-speed image acquisitionmore » during thin film dewetting at different temperatures. DTEM imaging confirmed that the initial stages of film agglomeration include edge retraction, hole formation, and growth. Finite element modeling was used to simulate temperature distributions within the DTEM samples after laser irradiation with different energies. For pulsed laser irradiation at 18 μJ, experimentally observed hole growth suggests that Marangoni flow dominates hole formation in the liquid nickel film. After irradiation with 13.8 μJ, however, the observations suggest that dewetting was initiated by nucleation of voids followed by hole growth through solid-state surface diffusion.« less

Superfluidity and spin superfluidity in spinor Bose gases

NASA Astrophysics Data System (ADS)

Armaitis, J.; Duine, R. A.

2017-05-01

We show that spinor Bose gases subject to a quadratic Zeeman effect exhibit coexisting superfluidity and spin superfluidity, and study the interplay between these two distinct types of superfluidity. To illustrate that the basic principles governing these two types of superfluidity are the same, we describe the magnetization and particle-density dynamics in a single hydrodynamic framework. In this description spin and mass supercurrents are driven by their respective chemical potential gradients. As an application, we propose an experimentally accessible stationary state, where the two types of supercurrents counterflow and cancel each other, thus resulting in no mass transport. Furthermore, we propose a straightforward setup to probe spin superfluidity by measuring the in-plane magnetization angle of the whole cloud of atoms. We verify the robustness of these findings by evaluating the four-magnon collision time, and find that the time scale for coherent (superfluid) dynamics is separated from that of the slower incoherent dynamics by one order of magnitude. Comparing the atom and magnon kinetics reveals that while the former can be hydrodynamic, the latter is typically collisionless under most experimental conditions. This implies that, while our zero-temperature hydrodynamic equations are a valid description of spin transport in Bose gases, a hydrodynamic description that treats both mass and spin transport at finite temperatures may not be readily feasible.

Influence of finite-time Lyapunov exponents on winter precipitation over the Iberian Peninsula

NASA Astrophysics Data System (ADS)

Garaboa-Paz, Daniel; Lorenzo, Nieves; Pérez-Muñuzuri, Vicente

2017-05-01

Seasonal forecasts have improved during the last decades, mostly due to an increase in understanding of the coupled ocean-atmosphere dynamics, and the development of models able to predict the atmosphere variability. Correlations between different teleconnection patterns and severe weather in different parts of the world are constantly evolving and changing. This paper evaluates the connection between winter precipitation over the Iberian Peninsula and the large-scale tropospheric mixing over the eastern Atlantic Ocean. Finite-time Lyapunov exponents (FTLEs) have been calculated from 1979 to 2008 to evaluate this mixing. Our study suggests that significant negative correlations exist between summer FTLE anomalies and winter precipitation over Portugal and Spain. To understand the mechanisms behind this correlation, summer anomalies of the FTLE have also been correlated with other climatic variables such as the sea surface temperature (SST), the sea level pressure (SLP) or the geopotential. The East Atlantic (EA) teleconnection index correlates with the summer FTLE anomalies, confirming their role as a seasonal predictor for winter precipitation over the Iberian Peninsula.

Modelling multiple cycles of static and dynamic recrystallisation using a fully implicit isotropic material model based on dislocation density

NASA Astrophysics Data System (ADS)

Jansen van Rensburg, Gerhardus J.; Kok, Schalk; Wilke, Daniel N.

2018-03-01

This paper presents the development and numerical implementation of a state variable based thermomechanical material model, intended for use within a fully implicit finite element formulation. Plastic hardening, thermal recovery and multiple cycles of recrystallisation can be tracked for single peak as well as multiple peak recrystallisation response. The numerical implementation of the state variable model extends on a J2 isotropic hypo-elastoplastic modelling framework. The complete numerical implementation is presented as an Abaqus UMAT and linked subroutines. Implementation is discussed with detailed explanation of the derivation and use of various sensitivities, internal state variable management and multiple recrystallisation cycle contributions. A flow chart explaining the proposed numerical implementation is provided as well as verification on the convergence of the material subroutine. The material model is characterised using two high temperature data sets for cobalt and copper. The results of finite element analyses using the material parameter values characterised on the copper data set are also presented.

Random walk numerical simulation for hopping transport at finite carrier concentrations: diffusion coefficient and transport energy concept.

PubMed

Gonzalez-Vazquez, J P; Anta, Juan A; Bisquert, Juan

2009-11-28

The random walk numerical simulation (RWNS) method is used to compute diffusion coefficients for hopping transport in a fully disordered medium at finite carrier concentrations. We use Miller-Abrahams jumping rates and an exponential distribution of energies to compute the hopping times in the random walk simulation. The computed diffusion coefficient shows an exponential dependence with respect to Fermi-level and Arrhenius behavior with respect to temperature. This result indicates that there is a well-defined transport level implicit to the system dynamics. To establish the origin of this transport level we construct histograms to monitor the energies of the most visited sites. In addition, we construct "corrected" histograms where backward moves are removed. Since these moves do not contribute to transport, these histograms provide a better estimation of the effective transport level energy. The analysis of this concept in connection with the Fermi-level dependence of the diffusion coefficient and the regime of interest for the functioning of dye-sensitised solar cells is thoroughly discussed.

Vectorization and parallelization of the finite strip method for dynamic Mindlin plate problems

NASA Technical Reports Server (NTRS)

Chen, Hsin-Chu; He, Ai-Fang

1993-01-01

The finite strip method is a semi-analytical finite element process which allows for a discrete analysis of certain types of physical problems by discretizing the domain of the problem into finite strips. This method decomposes a single large problem into m smaller independent subproblems when m harmonic functions are employed, thus yielding natural parallelism at a very high level. In this paper we address vectorization and parallelization strategies for the dynamic analysis of simply-supported Mindlin plate bending problems and show how to prevent potential conflicts in memory access during the assemblage process. The vector and parallel implementations of this method and the performance results of a test problem under scalar, vector, and vector-concurrent execution modes on the Alliant FX/80 are also presented.

Modeling and Finite Element Analysis for the Dynamic Recrystallization Behavior of Ti-5Al-5Mo-5V-3Cr-1Zr Near β Titanium Alloy During Hot Deformation

NASA Astrophysics Data System (ADS)

Lv, Ya-ping; Li, Shao-jun; Zhang, Xiao-yong; Li, Zhi-you; Zhou, Ke-chao

2018-04-01

Evolution for the dynamic recrystallization (DRX) volume fraction of Ti-5Al-5Mo-5V-3Cr-1Zr near β titanium alloy during hot deformation was characterized by using the Johnson-Mehl-Avrami-Kolmogorov (JMAK) equation. To determine the equation parameters, a series of thermal simulation experiments at the temperature of 1023-1098 K and strain rate of 0.001-1 s‒1 to the true strain of 0.7 were conducted to obtain the essential data about stress σ and strain ɛ. By further transforming the relationship of σ versus ɛ into the relationship of strain hardening rate dσ/dɛ versus σ, two characteristic strains at the beginning of DRX (critical strain ɛc) and at the peak stress (peak strain ɛp) were identified from the dσ/dɛ-σ curves. Sequentially, the parameters in the JMAK equation were determined from the linear fitting of the different relationships among critical strain ɛc, peak strain ɛp and deformation conditions (including temperature T, strain rate \\dot ɛ and strain ɛ). The as-obtained JMAK equation was expressed as XDRX=1-exp[-0.0053((ɛ-ɛc)/ɛc)2.1], where ɛc=0.6053ɛp and ɛp=0.0031 \\dot ɛ .0081exp(28,781/RT). Finally, the JMAK equation was implanted into finite element program to simulate the hot compression of thermal simulation experiments. The simulation predictions and experimental results about the DRX volume fraction distribution showed a good consistency.

Optimization of tissue physical parameters for accurate temperature estimation from finite-element simulation of radiofrequency ablation.

PubMed

Subramanian, Swetha; Mast, T Douglas

2015-10-07

Computational finite element models are commonly used for the simulation of radiofrequency ablation (RFA) treatments. However, the accuracy of these simulations is limited by the lack of precise knowledge of tissue parameters. In this technical note, an inverse solver based on the unscented Kalman filter (UKF) is proposed to optimize values for specific heat, thermal conductivity, and electrical conductivity resulting in accurately simulated temperature elevations. A total of 15 RFA treatments were performed on ex vivo bovine liver tissue. For each RFA treatment, 15 finite-element simulations were performed using a set of deterministically chosen tissue parameters to estimate the mean and variance of the resulting tissue ablation. The UKF was implemented as an inverse solver to recover the specific heat, thermal conductivity, and electrical conductivity corresponding to the measured area of the ablated tissue region, as determined from gross tissue histology. These tissue parameters were then employed in the finite element model to simulate the position- and time-dependent tissue temperature. Results show good agreement between simulated and measured temperature.

Finite Volume Numerical Methods for Aeroheating Rate Calculations from Infrared Thermographic Data

NASA Technical Reports Server (NTRS)

Daryabeigi, Kamran; Berry, Scott A.; Horvath, Thomas J.; Nowak, Robert J.

2003-01-01

The use of multi-dimensional finite volume numerical techniques with finite thickness models for calculating aeroheating rates from measured global surface temperatures on hypersonic wind tunnel models was investigated. Both direct and inverse finite volume techniques were investigated and compared with the one-dimensional semi -infinite technique. Global transient surface temperatures were measured using an infrared thermographic technique on a 0.333-scale model of the Hyper-X forebody in the Langley Research Center 20-Inch Mach 6 Air tunnel. In these tests the effectiveness of vortices generated via gas injection for initiating hypersonic transition on the Hyper-X forebody were investigated. An array of streamwise orientated heating striations were generated and visualized downstream of the gas injection sites. In regions without significant spatial temperature gradients, one-dimensional techniques provided accurate aeroheating rates. In regions with sharp temperature gradients due to the striation patterns two-dimensional heat transfer techniques were necessary to obtain accurate heating rates. The use of the one-dimensional technique resulted in differences of 20% in the calculated heating rates because it did not account for lateral heat conduction in the model.

A Riemann-Hilbert formulation for the finite temperature Hubbard model

NASA Astrophysics Data System (ADS)

Cavaglià, Andrea; Cornagliotto, Martina; Mattelliano, Massimo; Tateo, Roberto

2015-06-01

Inspired by recent results in the context of AdS/CFT integrability, we reconsider the Thermodynamic Bethe Ansatz equations describing the 1D fermionic Hubbard model at finite temperature. We prove that the infinite set of TBA equations are equivalent to a simple nonlinear Riemann-Hilbert problem for a finite number of unknown functions. The latter can be transformed into a set of three coupled nonlinear integral equations defined over a finite support, which can be easily solved numerically. We discuss the emergence of an exact Bethe Ansatz and the link between the TBA approach and the results by Jüttner, Klümper and Suzuki based on the Quantum Transfer Matrix method. We also comment on the analytic continuation mechanism leading to excited states and on the mirror equations describing the finite-size Hubbard model with twisted boundary conditions.

Dynamic load balancing of applications

DOEpatents

Wheat, S.R.

1997-05-13

An application-level method for dynamically maintaining global load balance on a parallel computer, particularly on massively parallel MIMD computers is disclosed. Global load balancing is achieved by overlapping neighborhoods of processors, where each neighborhood performs local load balancing. The method supports a large class of finite element and finite difference based applications and provides an automatic element management system to which applications are easily integrated. 13 figs.

Application of an unstructured 3D finite volume numerical model to flows and salinity dynamics in the San Francisco Bay-Delta

USGS Publications Warehouse

Martyr-Koller, R.C.; Kernkamp, H.W.J.; Van Dam, Anne A.; Mick van der Wegen,; Lucas, Lisa; Knowles, N.; Jaffe, B.; Fregoso, T.A.

2017-01-01

A linked modeling approach has been undertaken to understand the impacts of climate and infrastructure on aquatic ecology and water quality in the San Francisco Bay-Delta region. The Delft3D Flexible Mesh modeling suite is used in this effort for its 3D hydrodynamics, salinity, temperature and sediment dynamics, phytoplankton and water-quality coupling infrastructure, and linkage to a habitat suitability model. The hydrodynamic model component of the suite is D-Flow FM, a new 3D unstructured finite-volume model based on the Delft3D model. In this paper, D-Flow FM is applied to the San Francisco Bay-Delta to investigate tidal, seasonal and annual dynamics of water levels, river flows and salinity under historical environmental and infrastructural conditions. The model is driven by historical winds, tides, ocean salinity, and river flows, and includes federal, state, and local freshwater withdrawals, and regional gate and barrier operations. The model is calibrated over a 9-month period, and subsequently validated for water levels, flows, and 3D salinity dynamics over a 2 year period.Model performance was quantified using several model assessment metrics and visualized through target diagrams. These metrics indicate that the model accurately estimated water levels, flows, and salinity over wide-ranging tidal and fluvial conditions, and the model can be used to investigate detailed circulation and salinity patterns throughout the Bay-Delta. The hydrodynamics produced through this effort will be used to drive affiliated sediment, phytoplankton, and contaminant hindcast efforts and habitat suitability assessments for fish and bivalves. The modeling framework applied here will serve as a baseline to ultimately shed light on potential ecosystem change over the current century.

Application of an unstructured 3D finite volume numerical model to flows and salinity dynamics in the San Francisco Bay-Delta

NASA Astrophysics Data System (ADS)

Martyr-Koller, R. C.; Kernkamp, H. W. J.; van Dam, A.; van der Wegen, M.; Lucas, L. V.; Knowles, N.; Jaffe, B.; Fregoso, T. A.

2017-06-01

A linked modeling approach has been undertaken to understand the impacts of climate and infrastructure on aquatic ecology and water quality in the San Francisco Bay-Delta region. The Delft3D Flexible Mesh modeling suite is used in this effort for its 3D hydrodynamics, salinity, temperature and sediment dynamics, phytoplankton and water-quality coupling infrastructure, and linkage to a habitat suitability model. The hydrodynamic model component of the suite is D-Flow FM, a new 3D unstructured finite-volume model based on the Delft3D model. In this paper, D-Flow FM is applied to the San Francisco Bay-Delta to investigate tidal, seasonal and annual dynamics of water levels, river flows and salinity under historical environmental and infrastructural conditions. The model is driven by historical winds, tides, ocean salinity, and river flows, and includes federal, state, and local freshwater withdrawals, and regional gate and barrier operations. The model is calibrated over a 9-month period, and subsequently validated for water levels, flows, and 3D salinity dynamics over a 2 year period. Model performance was quantified using several model assessment metrics and visualized through target diagrams. These metrics indicate that the model accurately estimated water levels, flows, and salinity over wide-ranging tidal and fluvial conditions, and the model can be used to investigate detailed circulation and salinity patterns throughout the Bay-Delta. The hydrodynamics produced through this effort will be used to drive affiliated sediment, phytoplankton, and contaminant hindcast efforts and habitat suitability assessments for fish and bivalves. The modeling framework applied here will serve as a baseline to ultimately shed light on potential ecosystem change over the current century.

Flow Behavior and Constitutive Equation of Ti-6.5Al-2Sn-4Zr-4Mo-1W-0.2Si Titanium Alloy

NASA Astrophysics Data System (ADS)

Yang, Xuemei; Guo, Hongzhen; Liang, Houquan; Yao, Zekun; Yuan, Shichong

2016-04-01

In order to get a reliable constitutive equation for the finite element simulation, flow behavior of Ti-6.5Al-2Sn-4Zr-4Mo-1W-0.2Si alloy under high temperature was investigated by carrying a series of isothermal compression tests at temperatures of 1153-1293 K and strain rates of 0.01-10.0 s-1 on the Gleeble-1500 simulator. Results showed that the true stress-strain curves exhibited peaks at small strains, after which the flow stress decreased monotonically. Ultimately, the flow curves reached steady state at the strain of 0.6, showing a dynamic flow softening phenomenon. The effects of strain rate, temperature, and strain on the flow behavior were researched by establishing a constitutive equation. The relations among stress exponent, deformation activation energy, and strain were preliminarily discussed by using strain rate sensitivity exponent and dynamic recrystallization kinetics curve. Stress values predicted by the modified constitutive equation showed a good agreement with the experimental ones. The correlation coefficient ( R) and average absolute relative error (AARE) were 98.2% and 4.88%, respectively, which confirmed that the modified constitutive equation could give an accurate estimation of the flow stress for BT25y titanium alloy.

Topological order, entanglement, and quantum memory at finite temperature

NASA Astrophysics Data System (ADS)

Mazáč, Dalimil; Hamma, Alioscia

2012-09-01

We compute the topological entropy of the toric code models in arbitrary dimension at finite temperature. We find that the critical temperatures for the existence of full quantum (classical) topological entropy correspond to the confinement-deconfinement transitions in the corresponding Z2 gauge theories. This implies that the thermal stability of topological entropy corresponds to the stability of quantum (classical) memory. The implications for the understanding of ergodicity breaking in topological phases are discussed.

Emergent kink statistics at finite temperature

DOE PAGES

Lopez-Ruiz, Miguel Angel; Yepez-Martinez, Tochtli; Szczepaniak, Adam; ...

2017-07-25

In this paper we use 1D quantum mechanical systems with Higgs-like interaction potential to study the emergence of topological objects at finite temperature. Two different model systems are studied, the standard double-well potential model and a newly introduced discrete kink model. Using Monte-Carlo simulations as well as analytic methods, we demonstrate how kinks become abundant at low temperatures. These results may shed useful insights on how topological phenomena may occur in QCD.

Overcoming the sign problem at finite temperature: Quantum tensor network for the orbital eg model on an infinite square lattice

NASA Astrophysics Data System (ADS)

Czarnik, Piotr; Dziarmaga, Jacek; Oleś, Andrzej M.

2017-07-01

The variational tensor network renormalization approach to two-dimensional (2D) quantum systems at finite temperature is applied to a model suffering the notorious quantum Monte Carlo sign problem—the orbital eg model with spatially highly anisotropic orbital interactions. Coarse graining of the tensor network along the inverse temperature β yields a numerically tractable 2D tensor network representing the Gibbs state. Its bond dimension D —limiting the amount of entanglement—is a natural refinement parameter. Increasing D we obtain a converged order parameter and its linear susceptibility close to the critical point. They confirm the existence of finite order parameter below the critical temperature Tc, provide a numerically exact estimate of Tc, and give the critical exponents within 1 % of the 2D Ising universality class.

Impact of finite temperatures on the transport properties of Gd from first principles

NASA Astrophysics Data System (ADS)

Chadova, K.; Mankovsky, S.; Minár, J.; Ebert, H.

2017-03-01

Finite-temperature effects have a pronounced impact on the transport properties of solids. In magnetic systems, besides the scattering of conduction electrons by impurities and phonons, an additional scattering source coming from the magnetic degrees of freedom must be taken into account. A first-principle scheme which treats all these scattering effects on equal footing was recently suggested within the framework of the multiple scattering formalism. Employing the alloy analogy model treated by means of the CPA, thermal lattice vibrations and spin fluctuations are effectively taken into account. In the present work the temperature dependence of the longitudinal resistivity and the anomalous Hall effect in the strongly correlated metal Gd is considered. The comparison with experiments demonstrates that the proposed numerical scheme does provide an adequate description of the electronic transport at finite temperatures.

A 3-D Finite-Volume Non-hydrostatic Icosahedral Model (NIM)

NASA Astrophysics Data System (ADS)

Lee, Jin

2014-05-01

The Nonhydrostatic Icosahedral Model (NIM) formulates the latest numerical innovation of the three-dimensional finite-volume control volume on the quasi-uniform icosahedral grid suitable for ultra-high resolution simulations. NIM's modeling goal is to improve numerical accuracy for weather and climate simulations as well as to utilize the state-of-art computing architecture such as massive parallel CPUs and GPUs to deliver routine high-resolution forecasts in timely manner. NIM dynamic corel innovations include: * A local coordinate system remapped spherical surface to plane for numerical accuracy (Lee and MacDonald, 2009), * Grid points in a table-driven horizontal loop that allow any horizontal point sequence (A.E. MacDonald, et al., 2010), * Flux-Corrected Transport formulated on finite-volume operators to maintain conservative positive definite transport (J.-L, Lee, ET. Al., 2010), *Icosahedral grid optimization (Wang and Lee, 2011), * All differentials evaluated as three-dimensional finite-volume integrals around the control volume. The three-dimensional finite-volume solver in NIM is designed to improve pressure gradient calculation and orographic precipitation over complex terrain. NIM dynamical core has been successfully verified with various non-hydrostatic benchmark test cases such as internal gravity wave, and mountain waves in Dynamical Cores Model Inter-comparisons Projects (DCMIP). Physical parameterizations suitable for NWP are incorporated into NIM dynamical core and successfully tested with multimonth aqua-planet simulations. Recently, NIM has started real data simulations using GFS initial conditions. Results from the idealized tests as well as real-data simulations will be shown in the conference.

Effect of grid transparency and finite collector size on determining ion temperature and density by the retarding potential analyzer

NASA Technical Reports Server (NTRS)

Troy, B. E., Jr.; Maier, E. J.

1975-01-01

The effects of the grid transparency and finite collector size on the values of thermal ion density and temperature determined by the standard RPA (retarding potential analyzer) analysis method are investigated. The current-voltage curves calculated for varying RPA parameters and a given ion mass, temperature, and density are analyzed by the standard RPA method. It is found that only small errors in temperature and density are introduced for an RPA with typical dimensions, and that even when the density error is substantial for nontypical dimensions, the temperature error remains minimum.

Quenched dynamics of classical isolated systems: the spherical spin model with two-body random interactions or the Neumann integrable model

NASA Astrophysics Data System (ADS)

Cugliandolo, Leticia F.; Lozano, Gustavo S.; Nessi, Nicolás; Picco, Marco; Tartaglia, Alessandro

2018-06-01

We study the Hamiltonian dynamics of the spherical spin model with fully-connected two-body random interactions. In the statistical physics framework, the potential energy is of the so-called p  =  2 kind, closely linked to the scalar field theory. Most importantly for our setting, the energy conserving dynamics are equivalent to the ones of the Neumann integrable model. We take initial conditions from the Boltzmann equilibrium measure at a temperature that can be above or below the static phase transition, typical of a disordered (paramagnetic) or of an ordered (disguised ferromagnetic) equilibrium phase. We subsequently evolve the configurations with Newton dynamics dictated by a different Hamiltonian, obtained from an instantaneous global rescaling of the elements in the interaction random matrix. In the limit of infinitely many degrees of freedom, , we identify three dynamical phases depending on the parameters that characterise the initial state and the final Hamiltonian. We next set the analysis of the system with finite number of degrees of freedom in terms of N non-linearly coupled modes. We argue that in the limit the modes decouple at long times. We evaluate the mode temperatures and we relate them to the frequency-dependent effective temperature measured with the fluctuation-dissipation relation in the frequency domain, similarly to what was recently proposed for quantum integrable cases. Finally, we analyse the N  ‑  1 integrals of motion, notably, their scaling with N, and we use them to show that the system is out of equilibrium in all phases, even for parameters that show an apparent Gibbs–Boltzmann behaviour of the global observables. We elaborate on the role played by these constants of motion after the quench and we briefly discuss the possible description of the asymptotic dynamics in terms of a generalised Gibbs ensemble.

Quantum Dynamics in Biological Systems

NASA Astrophysics Data System (ADS)

Shim, Sangwoo

In the first part of this dissertation, recent efforts to understand quantum mechanical effects in biological systems are discussed. Especially, long-lived quantum coherences observed during the electronic energy transfer process in the Fenna-Matthews-Olson complex at physiological condition are studied extensively using theories of open quantum systems. In addition to the usual master equation based approaches, the effect of the protein structure is investigated in atomistic detail through the combined application of quantum chemistry and molecular dynamics simulations. To evaluate the thermalized reduced density matrix, a path-integral Monte Carlo method with a novel importance sampling approach is developed for excitons coupled to an arbitrary phonon bath at a finite temperature. In the second part of the thesis, simulations of molecular systems and applications to vibrational spectra are discussed. First, the quantum dynamics of a molecule is simulated by combining semiclassical initial value representation and density funcitonal theory with analytic derivatives. A computationally-tractable approximation to the sum-of-states formalism of Raman spectra is subsequently discussed.

Spinodals with Disorder: From Avalanches in Random Magnets to Glassy Dynamics

NASA Astrophysics Data System (ADS)

Nandi, Saroj Kumar; Biroli, Giulio; Tarjus, Gilles

2016-04-01

We revisit the phenomenon of spinodals in the presence of quenched disorder and develop a complete theory for it. We focus on the spinodal of an Ising model in a quenched random field (RFIM), which has applications in many areas from materials to social science. By working at zero temperature in the quasistatically driven RFIM, thermal fluctuations are eliminated and one can give a rigorous content to the notion of spinodal. We show that the latter is due to the depinning and the subsequent expansion of rare droplets. We work out the associated critical behavior, which, in any finite dimension, is very different from the mean-field one: the characteristic length diverges exponentially and the thermodynamic quantities display very mild nonanalyticities much like in a Griffith phenomenon. From the recently established connection between the spinodal of the RFIM and glassy dynamics, our results also allow us to conclusively assess the physical content and the status of the dynamical transition predicted by the mean-field theory of glass-forming liquids.

Study of system-size effects on the emergent magnetic monopoles and Dirac strings in artificial kagome spin ice

NASA Astrophysics Data System (ADS)

Leon, Alejandro

2012-02-01

In this work we study the dynamical properties of a finite array of nanomagnets in artificial kagome spin ice at room temperature. The dynamic response of the array of nanomagnets is studied by implementing a ``frustrated celular aut'omata'' (FCA), based in the charge model. In this model, each dipole is replaced by a dumbbell of two opposite charges, which are situated at the neighbouring vertices of the honeycomb lattice. The FCA simulations, allow us to study in real-time and deterministic way, the dynamic of the system, with minimal computational resource. The update function is defined according to the coordination number of vertices in the system. Our results show that for a set geometric parameters of the array of nanomagnets, the system exhibits high density of Dirac strings and high density emergent magnetic monopoles. A study of the effect of disorder in the arrangement of nanomagnets is incorporated in this work.

Sliding states of a soft-colloid cluster crystal: Cluster versus single-particle hopping

NASA Astrophysics Data System (ADS)

Rossini, Mirko; Consonni, Lorenzo; Stenco, Andrea; Reatto, Luciano; Manini, Nicola

2018-05-01

We study a two-dimensional model for interacting colloidal particles which displays spontaneous clustering. Within this model we investigate the competition between the pinning to a periodic corrugation potential and a sideways constant pulling force which would promote a sliding state. For a few sample particle densities and amplitudes of the periodic corrugation potential we investigate the depinning from the statically pinned to the dynamically sliding regime. This sliding state exhibits the competition between a dynamics where entire clusters are pulled from a minimum to the next and a dynamics where single colloids or smaller groups leave a cluster and move across the corrugation energy barrier to join the next cluster downstream in the force direction. Both kinds of sliding states can occur either coherently across the entire sample or asynchronously: the two regimes result in different average mobilities. Finite temperature tends to destroy separate sliding regimes, generating a smoother dependence of the mobility on the driving force.

X-Ray Thomson Scattering Without the Chihara Decomposition

NASA Astrophysics Data System (ADS)

Magyar, Rudolph; Baczewski, Andrew; Shulenburger, Luke; Hansen, Stephanie B.; Desjarlais, Michael P.; Sandia National Laboratories Collaboration

X-Ray Thomson Scattering is an important experimental technique used in dynamic compression experiments to measure the properties of warm dense matter. The fundamental property probed in these experiments is the electronic dynamic structure factor that is typically modeled using an empirical three-term decomposition (Chihara, J. Phys. F, 1987). One of the crucial assumptions of this decomposition is that the system's electrons can be either classified as bound to ions or free. This decomposition may not be accurate for materials in the warm dense regime. We present unambiguous first principles calculations of the dynamic structure factor independent of the Chihara decomposition that can be used to benchmark these assumptions. Results are generated using a finite-temperature real-time time-dependent density functional theory applied for the first time in these conditions. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Security Administration under contract DE-AC04-94AL85000.

NASTRAN thermal analyzer: A general purpose finite element heat transfer computer program

NASA Technical Reports Server (NTRS)

Lee, H.; Mason, J. B.

1972-01-01

The program not only can render temperature distributions in solids subjected to various thermal boundary conditions, including effects of diffuse-gray thermal radiation, but is fully compatible in capacity and in the finite-element model representation with that of its structural counterpart in the NASTRAN system. The development history of the finite-element approach for determining temperatures is summarized. The scope of analysis capability, program structure, features, and limitations are given with the objective of providing NASTRAN users with an overall veiw of the NASTRAN thermal analyzer.

Application of Dynamic Analysis in Semi-Analytical Finite Element Method

PubMed Central

Oeser, Markus

2017-01-01

Analyses of dynamic responses are significantly important for the design, maintenance and rehabilitation of asphalt pavement. In order to evaluate the dynamic responses of asphalt pavement under moving loads, a specific computational program, SAFEM, was developed based on a semi-analytical finite element method. This method is three-dimensional and only requires a two-dimensional FE discretization by incorporating Fourier series in the third dimension. In this paper, the algorithm to apply the dynamic analysis to SAFEM was introduced in detail. Asphalt pavement models under moving loads were built in the SAFEM and commercial finite element software ABAQUS to verify the accuracy and efficiency of the SAFEM. The verification shows that the computational accuracy of SAFEM is high enough and its computational time is much shorter than ABAQUS. Moreover, experimental verification was carried out and the prediction derived from SAFEM is consistent with the measurement. Therefore, the SAFEM is feasible to reliably predict the dynamic response of asphalt pavement under moving loads, thus proving beneficial to road administration in assessing the pavement’s state. PMID:28867813

Scaling in Plateau-to-Plateau Transition: A Direct Connection of Quantum Hall Systems with the Anderson Localization Model

NASA Astrophysics Data System (ADS)

Li, Wanli; Vicente, C. L.; Xia, J. S.; Pan, W.; Tsui, D. C.; Pfeiffer, L. N.; West, K. W.

2009-05-01

The quantum Hall-plateau transition was studied at temperatures down to 1 mK in a random alloy disordered high mobility two-dimensional electron gas. A perfect power-law scaling with κ=0.42 was observed from 1.2 K down to 12 mK. This perfect scaling terminates sharply at a saturation temperature of Ts˜10mK. The saturation is identified as a finite-size effect when the quantum phase coherence length (Lϕ∝T-p/2) reaches the sample size (W) of millimeter scale. From a size dependent study, Ts∝W-1 was observed and p=2 was obtained. The exponent of the localization length, determined directly from the measured κ and p, is ν=2.38, and the dynamic critical exponent z=1.

Suppression of Electron Thermal Conduction by Whistler Turbulence in a Sustained Thermal Gradient

NASA Astrophysics Data System (ADS)

Roberg-Clark, G. T.; Drake, J. F.; Reynolds, C. S.; Swisdak, M.

2018-01-01

The dynamics of weakly magnetized collisionless plasmas in the presence of an imposed temperature gradient along an ambient magnetic field is explored with particle-in-cell simulations and modeling. Two thermal reservoirs at different temperatures drive an electron heat flux that destabilizes off-angle whistler-type modes. The whistlers grow to large amplitude, δ B /B0≃1 , and resonantly scatter the electrons, significantly reducing the heat flux. Surprisingly, the resulting steady-state heat flux is largely independent of the thermal gradient. The rate of thermal conduction is instead controlled by the finite propagation speed of the whistlers, which act as mobile scattering centers that convect the thermal energy of the hot reservoir. The results are relevant to thermal transport in high-β astrophysical plasmas such as hot accretion flows and the intracluster medium of galaxy clusters.

Explicit 2-D Hydrodynamic FEM Program

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, Jerry

1996-08-07

DYNA2D* is a vectorized, explicit, two-dimensional, axisymmetric and plane strain finite element program for analyzing the large deformation dynamic and hydrodynamic response of inelastic solids. DYNA2D* contains 13 material models and 9 equations of state (EOS) to cover a wide range of material behavior. The material models implemented in all machine versions are: elastic, orthotropic elastic, kinematic/isotropic elastic plasticity, thermoelastoplastic, soil and crushable foam, linear viscoelastic, rubber, high explosive burn, isotropic elastic-plastic, temperature-dependent elastic-plastic. The isotropic and temperature-dependent elastic-plastic models determine only the deviatoric stresses. Pressure is determined by one of 9 equations of state including linear polynomial, JWL highmore » explosive, Sack Tuesday high explosive, Gruneisen, ratio of polynomials, linear polynomial with energy deposition, ignition and growth of reaction in HE, tabulated compaction, and tabulated.« less

Coupling between fluid dynamics and energy addition in arcjet and microwave thrusters

NASA Technical Reports Server (NTRS)

Micci, M. M.

1986-01-01

A new approach to numerically solving the problem of the constricted electric arcjet is presented. An Euler Implicit finite difference scheme is used to solve the full compressible Navier Stokes equations in two dimensions. The boundary and initial conditions represent the constrictor section of the arcjet, and hydrogen is used as a propellant. The arc is modeled as a Gaussian distribution across the centerline of the constrictor. Temperature, pressure and velocity profiles for steady state converged solutions show both axial and radial changes in distributions resulting from their interaction with the arc energy source for specific input conditions. The temperature rise is largest at the centerline where there is a the greatest concentration arc energy. The solution does not converge for all initial inputs and the limitations in the range of obtainable solutions are discussed.

Estimation of mechanical properties of nanomaterials using artificial intelligence methods

NASA Astrophysics Data System (ADS)

Vijayaraghavan, V.; Garg, A.; Wong, C. H.; Tai, K.

2014-09-01

Computational modeling tools such as molecular dynamics (MD), ab initio, finite element modeling or continuum mechanics models have been extensively applied to study the properties of carbon nanotubes (CNTs) based on given input variables such as temperature, geometry and defects. Artificial intelligence techniques can be used to further complement the application of numerical methods in characterizing the properties of CNTs. In this paper, we have introduced the application of multi-gene genetic programming (MGGP) and support vector regression to formulate the mathematical relationship between the compressive strength of CNTs and input variables such as temperature and diameter. The predictions of compressive strength of CNTs made by these models are compared to those generated using MD simulations. The results indicate that MGGP method can be deployed as a powerful method for predicting the compressive strength of the carbon nanotubes.

Interactive Finite Elements for General Engine Dynamics Analysis

NASA Technical Reports Server (NTRS)

Adams, M. L.; Padovan, J.; Fertis, D. G.

1984-01-01

General nonlinear finite element codes were adapted for the purpose of analyzing the dynamics of gas turbine engines. In particular, this adaptation required the development of a squeeze-film damper element software package and its implantation into a representative current generation code. The ADINA code was selected because of prior use of it and familiarity with its internal structure and logic. This objective was met and the results indicate that such use of general purpose codes is viable alternative to specialized codes for general dynamics analysis of engines.