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Sample records for adjoint state method

  1. A level-set adjoint-state method for crosswell transmission-reflection traveltime tomography

    NASA Astrophysics Data System (ADS)

    Li, Wenbin; Leung, Shingyu; Qian, Jianliang

    2014-10-01

    We propose a level-set adjoint-state method for crosswell traveltime tomography using both first-arrival transmission and reflection traveltime data. Since our entire formulation is based on solving eikonal and advection equations on finite-difference meshes, our traveltime tomography strategy is carried out without computing rays explicitly. We incorporate reflection traveltime data into the formulation so that possible reflectors (slowness interfaces) in the targeted subsurface model can be recovered as well as the slowness distribution itself. Since a reflector may assume a variety of irregular geometries, we propose to use a level-set function to implicitly parametrize the shape of a reflector. Therefore, a mismatch functional is established to minimize the traveltime data misfit with respect to both the slowness distribution and the level-set function, and the minimization is achieved by using a gradient descent method with gradients computed by solving adjoint state equations. To assess uncertainty or reliability of reconstructed slowness models, we introduce a labelling function to characterize first-arrival ray coverage of the computational domain, and this labelling function satisfies an advection equation. We apply fast-sweeping type methods to solve eikonal, adjoint-state and advection equations arising in our formulation. Numerical examples demonstrate that the proposed algorithm is robust to noise in the measurements, and can recover complicated structure even with little information on the reflector.

  2. Estimation of historical groundwater contaminant distribution using the adjoint state method applied to geostatistical inverse modeling

    NASA Astrophysics Data System (ADS)

    Michalak, Anna M.; Kitanidis, Peter K.

    2004-08-01

    As the incidence of groundwater contamination continues to grow, a number of inverse modeling methods have been developed to address forensic groundwater problems. In this work the geostatistical approach to inverse modeling is extended to allow for the recovery of the antecedent distribution of a contaminant at a given point back in time, which is critical to the assessment of historical exposure to contamination. Such problems are typically strongly underdetermined, with a large number of points at which the distribution is to be estimated. To address this challenge, the computational efficiency of the new method is increased through the application of the adjoint state method. In addition, the adjoint problem is presented in a format that allows for the reuse of existing groundwater flow and transport codes as modules in the inverse modeling algorithm. As demonstrated in the presented applications, the geostatistical approach combined with the adjoint state method allow for a historical multidimensional contaminant distribution to be recovered even in heterogeneous media, where a numerical solution is required for the forward problem.

  3. Tsunami waveform inversion by adjoint methods

    NASA Astrophysics Data System (ADS)

    Pires, Carlos; Miranda, Pedro M. A.

    2001-09-01

    An adjoint method for tsunami waveform inversion is proposed, as an alternative to the technique based on Green's functions of the linear long wave model. The method has the advantage of being able to use the nonlinear shallow water equations, or other appropriate equation sets, and to optimize an initial state given as a linear or nonlinear function of any set of free parameters. This last facility is used to perform explicit optimization of the focal fault parameters, characterizing the initial sea surface displacement of tsunamigenic earthquakes. The proposed methodology is validated with experiments using synthetic data, showing the possibility of recovering all relevant details of a tsunami source from tide gauge observations, providing that the adjoint method is constrained in an appropriate manner. It is found, as in other methods, that the inversion skill of tsunami sources increases with the azimuthal and temporal coverage of assimilated tide gauge stations; furthermore, it is shown that the eigenvalue analysis of the Hessian matrix of the cost function provides a consistent and useful methodology to choose the subset of independent parameters that can be inverted with a given dataset of observations and to evaluate the error of the inversion process. The method is also applied to real tide gauge series, from the tsunami of the February 28, 1969, Gorringe Bank earthquake, suggesting some reasonable changes to the assumed focal parameters of that event. It is suggested that the method proposed may be able to deal with transient tsunami sources such as those generated by submarine landslides.

  4. Adjoint variational methods in nonconservative stability problems.

    NASA Technical Reports Server (NTRS)

    Prasad, S. N.; Herrmann, G.

    1972-01-01

    A general nonself-adjoint eigenvalue problem is examined and it is shown that the commonly employed approximate methods, such as the Galerkin procedure, the method of weighted residuals and the least square technique lack variational descriptions. When used in their previously known forms they do not yield stationary eigenvalues and eigenfunctions. With the help of an adjoint system, however, several analogous variational descriptions may be developed and it is shown in the present study that by properly restating the method of least squares, stationary eigenvalues may be obtained. Several properties of the adjoint eigenvalue problem, known only for a restricted group, are shown to exist for the more general class selected for study.

  5. Mesh-free adjoint methods for nonlinear filters

    NASA Astrophysics Data System (ADS)

    Daum, Fred

    2005-09-01

    We apply a new industrial strength numerical approximation, called the "mesh-free adjoint method", to solve the nonlinear filtering problem. This algorithm exploits the smoothness of the problem, unlike particle filters, and hence we expect that mesh-free adjoints are superior to particle filters for many practical applications. The nonlinear filter problem is equivalent to solving the Fokker-Planck equation in real time. The key idea is to use a good adaptive non-uniform quantization of state space to approximate the solution of the Fokker-Planck equation. In particular, the adjoint method computes the location of the nodes in state space to minimize errors in the final answer. This use of an adjoint is analogous to optimal control algorithms, but it is more interesting. The adjoint method is also analogous to importance sampling in particle filters, but it is better for four reasons: (1) it exploits the smoothness of the problem; (2) it explicitly minimizes the errors in the relevant functional; (3) it explicitly models the dynamics in state space; and (4) it can be used to compute a corrected value for the desired functional using the residuals. We will attempt to make this paper accessible to normal engineers who do not have PDEs for breakfast.

  6. Extraction of macroscopic and microscopic adjoint concepts using a lattice Boltzmann method and discrete adjoint approach.

    PubMed

    Hekmat, Mohamad Hamed; Mirzaei, Masoud

    2015-01-01

    In the present research, we tried to improve the performance of the lattice Boltzmann (LB) -based adjoint approach by utilizing the mesoscopic inherent of the LB method. In this regard, two macroscopic discrete adjoint (MADA) and microscopic discrete adjoint (MIDA) approaches are used to answer the following two challenging questions. Is it possible to extend the concept of the macroscopic and microscopic variables of the flow field to the corresponding adjoint ones? Further, similar to the conservative laws in the LB method, is it possible to find the comparable conservation equations in the adjoint approach? If so, then a definite framework, similar to that used in the flow solution by the LB method, can be employed in the flow sensitivity analysis by the MIDA approach. This achievement can decrease the implementation cost and coding efforts of the MIDA method in complicated sensitivity analysis problems. First, the MADA and MIDA equations are extracted based on the LB method using the duality viewpoint. Meanwhile, using an elementary case, inverse design of a two-dimensional unsteady Poiseuille flow in a periodic channel with constant body forces, the procedure of analytical evaluation of the adjoint variables is described. The numerical results show that similar correlations between the distribution functions can be seen between the corresponding adjoint ones. Besides, the results are promising, emphasizing the flow field adjoint variables can be evaluated via the adjoint distribution functions. Finally, the adjoint conservative laws are introduced. PMID:25679735

  7. Joint inversion of seismic velocities and source location without rays using the truncated Newton and the adjoint-state method

    NASA Astrophysics Data System (ADS)

    Virieux, J.; Bretaudeau, F.; Metivier, L.; Brossier, R.

    2013-12-01

    Simultaneous inversion of seismic velocities and source parameters have been a long standing challenge in seismology since the first attempts to mitigate trade-off between very different parameters influencing travel-times (Spencer and Gubbins 1980, Pavlis and Booker 1980) since the early development in the 1970s (Aki et al 1976, Aki and Lee 1976, Crosson 1976). There is a strong trade-off between earthquake source positions, initial times and velocities during the tomographic inversion: mitigating these trade-offs is usually carried empirically (Lemeur et al 1997). This procedure is not optimal and may lead to errors in the velocity reconstruction as well as in the source localization. For a better simultaneous estimation of such multi-parametric reconstruction problem, one may take benefit of improved local optimization such as full Newton method where the Hessian influence helps balancing between different physical parameter quantities and improving the coverage at the point of reconstruction. Unfortunately, the computation of the full Hessian operator is not easily computed in large models and with large datasets. Truncated Newton (TCN) is an alternative optimization approach (Métivier et al. 2012) that allows resolution of the normal equation H Δm = - g using a matrix-free conjugate gradient algorithm. It only requires to be able to compute the gradient of the misfit function and Hessian-vector products. Traveltime maps can be computed in the whole domain by numerical modeling (Vidale 1998, Zhao 2004). The gradient and the Hessian-vector products for velocities can be computed without ray-tracing using 1st and 2nd order adjoint-state methods for the cost of 1 and 2 additional modeling step (Plessix 2006, Métivier et al. 2012). Reciprocity allows to compute accurately the gradient and the full Hessian for each coordinates of the sources and for their initial times. Then the resolution of the problem is done through two nested loops. The model update Δm is

  8. The truncated Newton using 1st and 2nd order adjoint-state method: a new approach for traveltime tomography without rays

    NASA Astrophysics Data System (ADS)

    Bretaudeau, F.; Metivier, L.; Brossier, R.; Virieux, J.

    2013-12-01

    Traveltime tomography algorithms generally use ray tracing. The use of rays in tomography may not be suitable for handling very large datasets and perform tomography in very complex media. Traveltime maps can be computed through finite-difference approach (FD) and avoid complex ray-tracing algorithm for the forward modeling (Vidale 1998, Zhao 2004). However, rays back-traced from receiver to source following the gradient of traveltime are still used to compute the Fréchet derivatives. As a consequence, the sensitivity information computed using back-traced rays is not numerically consistent with the FD modeling used (the derivatives are only a rough approximation of the true derivatives of the forward modeling). Leung & Quian (2006) proposed a new approach that avoid ray tracing where the gradient of the misfit function is computed using the adjoint-state method. An adjoint-state variable is thus computed simultaneously for all receivers using a numerical method consistent with the forward modeling, and for the computational cost of one forward modeling. However, in their formulation, the receivers have to be located at the boundary of the investigated model, and the optimization approach is limited to simple gradient-based method (i.e. steepest descent, conjugate gradient) as only the gradient is computed. However, the Hessian operator has an important role in gradient-based reconstruction methods, providing the necessary information to rescale the gradient, correct for illumination deficit and remove artifacts. Leung & Quian (2006) uses LBFGS, a quasi-Newton method that provides an improved estimation of the influence of the inverse Hessian. Lelievre et al. (2011) also proposed a tomography approach in which the Fréchet derivatives are computed directly during the forward modeling using explicit symbolic differentiation of the modeling equations, resulting in a consistent Gauss-Newton inversion. We are interested here in the use of a new optimization approach

  9. Aerodynamic design optimization by using a continuous adjoint method

    NASA Astrophysics Data System (ADS)

    Luo, JiaQi; Xiong, JunTao; Liu, Feng

    2014-07-01

    This paper presents the fundamentals of a continuous adjoint method and the applications of this method to the aerodynamic design optimization of both external and internal flows. General formulation of the continuous adjoint equations and the corresponding boundary conditions are derived. With the adjoint method, the complete gradient information needed in the design optimization can be obtained by solving the governing flow equations and the corresponding adjoint equations only once for each cost function, regardless of the number of design parameters. An inverse design of airfoil is firstly performed to study the accuracy of the adjoint gradient and the effectiveness of the adjoint method as an inverse design method. Then the method is used to perform a series of single and multiple point design optimization problems involving the drag reduction of airfoil, wing, and wing-body configuration, and the aerodynamic performance improvement of turbine and compressor blade rows. The results demonstrate that the continuous adjoint method can efficiently and significantly improve the aerodynamic performance of the design in a shape optimization problem.

  10. NESTLE: Few-group neutron diffusion equation solver utilizing the nodal expansion method for eigenvalue, adjoint, fixed-source steady-state and transient problems

    SciTech Connect

    Turinsky, P.J.; Al-Chalabi, R.M.K.; Engrand, P.; Sarsour, H.N.; Faure, F.X.; Guo, W.

    1994-06-01

    NESTLE is a FORTRAN77 code that solves the few-group neutron diffusion equation utilizing the Nodal Expansion Method (NEM). NESTLE can solve the eigenvalue (criticality); eigenvalue adjoint; external fixed-source steady-state; or external fixed-source. or eigenvalue initiated transient problems. The code name NESTLE originates from the multi-problem solution capability, abbreviating Nodal Eigenvalue, Steady-state, Transient, Le core Evaluator. The eigenvalue problem allows criticality searches to be completed, and the external fixed-source steady-state problem can search to achieve a specified power level. Transient problems model delayed neutrons via precursor groups. Several core properties can be input as time dependent. Two or four energy groups can be utilized, with all energy groups being thermal groups (i.e. upscatter exits) if desired. Core geometries modelled include Cartesian and Hexagonal. Three, two and one dimensional models can be utilized with various symmetries. The non-linear iterative strategy associated with the NEM method is employed. An advantage of the non-linear iterative strategy is that NSTLE can be utilized to solve either the nodal or Finite Difference Method representation of the few-group neutron diffusion equation.

  11. Adjoint methods for aerodynamic wing design

    NASA Technical Reports Server (NTRS)

    Grossman, Bernard

    1993-01-01

    A model inverse design problem is used to investigate the effect of flow discontinuities on the optimization process. The optimization involves finding the cross-sectional area distribution of a duct that produces velocities that closely match a targeted velocity distribution. Quasi-one-dimensional flow theory is used, and the target is chosen to have a shock wave in its distribution. The objective function which quantifies the difference between the targeted and calculated velocity distributions may become non-smooth due to the interaction between the shock and the discretization of the flowfield. This paper offers two techniques to resolve the resulting problems for the optimization algorithms. The first, shock-fitting, involves careful integration of the objective function through the shock wave. The second, coordinate straining with shock penalty, uses a coordinate transformation to align the calculated shock with the target and then adds a penalty proportional to the square of the distance between the shocks. The techniques are tested using several popular sensitivity and optimization methods, including finite-differences, and direct and adjoint discrete sensitivity methods. Two optimization strategies, Gauss-Newton and sequential quadratic programming (SQP), are used to drive the objective function to a minimum.

  12. Adjoint sensitivity analysis of plasmonic structures using the FDTD method.

    PubMed

    Zhang, Yu; Ahmed, Osman S; Bakr, Mohamed H

    2014-05-15

    We present an adjoint variable method for estimating the sensitivities of arbitrary responses with respect to the parameters of dispersive discontinuities in nanoplasmonic devices. Our theory is formulated in terms of the electric field components at the vicinity of perturbed discontinuities. The adjoint sensitivities are computed using at most one extra finite-difference time-domain (FDTD) simulation regardless of the number of parameters. Our approach is illustrated through the sensitivity analysis of an add-drop coupler consisting of a square ring resonator between two parallel waveguides. The computed adjoint sensitivities of the scattering parameters are compared with those obtained using the accurate but computationally expensive central finite difference approach.

  13. Sensitivity of Lumped Constraints Using the Adjoint Method

    NASA Technical Reports Server (NTRS)

    Akgun, Mehmet A.; Haftka, Raphael T.; Wu, K. Chauncey; Walsh, Joanne L.

    1999-01-01

    Adjoint sensitivity calculation of stress, buckling and displacement constraints may be much less expensive than direct sensitivity calculation when the number of load cases is large. Adjoint stress and displacement sensitivities are available in the literature. Expressions for local buckling sensitivity of isotropic plate elements are derived in this study. Computational efficiency of the adjoint method is sensitive to the number of constraints and, therefore, the method benefits from constraint lumping. A continuum version of the Kreisselmeier-Steinhauser (KS) function is chosen to lump constraints. The adjoint and direct methods are compared for three examples: a truss structure, a simple HSCT wing model, and a large HSCT model. These sensitivity derivatives are then used in optimization.

  14. A practical discrete-adjoint method for high-fidelity compressible turbulence simulations

    NASA Astrophysics Data System (ADS)

    Vishnampet, Ramanathan; Bodony, Daniel J.; Freund, Jonathan B.

    2015-03-01

    Methods and computing hardware advances have enabled accurate predictions of complex compressible turbulence phenomena, such as the generation of jet noise that motivates the present effort. However, limited understanding of underlying physical mechanisms restricts the utility of such predictions since they do not, by themselves, indicate a route to design improvements. Gradient-based optimization using adjoints can circumvent the flow complexity to guide designs, though this is predicated on the availability of a sufficiently accurate solution of the forward and adjoint systems. These are challenging to obtain, since both the chaotic character of the turbulence and the typical use of discretizations near their resolution limits in order to efficiently represent its smaller scales will amplify any approximation errors made in the adjoint formulation. Formulating a practical exact adjoint that avoids such errors is especially challenging if it is to be compatible with state-of-the-art simulation methods used for the turbulent flow itself. Automatic differentiation (AD) can provide code to calculate a nominally exact adjoint, but existing general-purpose AD codes are inefficient to the point of being prohibitive for large-scale turbulence simulations. Here, we analyze the compressible flow equations as discretized using the same high-order workhorse methods used for many high-fidelity compressible turbulence simulations, and formulate a practical space-time discrete-adjoint method without changing the basic discretization. A key step is the definition of a particular discrete analog of the continuous norm that defines our cost functional; our selection leads directly to an efficient Runge-Kutta-like scheme, though it would be just first-order accurate if used outside the adjoint formulation for time integration, with finite-difference spatial operators for the adjoint system. Its computational cost only modestly exceeds that of the flow equations. We confirm that its

  15. A practical discrete-adjoint method for high-fidelity compressible turbulence simulations

    SciTech Connect

    Vishnampet, Ramanathan; Bodony, Daniel J.; Freund, Jonathan B.

    2015-03-15

    Methods and computing hardware advances have enabled accurate predictions of complex compressible turbulence phenomena, such as the generation of jet noise that motivates the present effort. However, limited understanding of underlying physical mechanisms restricts the utility of such predictions since they do not, by themselves, indicate a route to design improvements. Gradient-based optimization using adjoints can circumvent the flow complexity to guide designs, though this is predicated on the availability of a sufficiently accurate solution of the forward and adjoint systems. These are challenging to obtain, since both the chaotic character of the turbulence and the typical use of discretizations near their resolution limits in order to efficiently represent its smaller scales will amplify any approximation errors made in the adjoint formulation. Formulating a practical exact adjoint that avoids such errors is especially challenging if it is to be compatible with state-of-the-art simulation methods used for the turbulent flow itself. Automatic differentiation (AD) can provide code to calculate a nominally exact adjoint, but existing general-purpose AD codes are inefficient to the point of being prohibitive for large-scale turbulence simulations. Here, we analyze the compressible flow equations as discretized using the same high-order workhorse methods used for many high-fidelity compressible turbulence simulations, and formulate a practical space–time discrete-adjoint method without changing the basic discretization. A key step is the definition of a particular discrete analog of the continuous norm that defines our cost functional; our selection leads directly to an efficient Runge–Kutta-like scheme, though it would be just first-order accurate if used outside the adjoint formulation for time integration, with finite-difference spatial operators for the adjoint system. Its computational cost only modestly exceeds that of the flow equations. We confirm that

  16. Adjoint method for estimating Jiles-Atherton hysteresis model parameters

    NASA Astrophysics Data System (ADS)

    Zaman, Mohammad Asif; Hansen, Paul C.; Neustock, Lars T.; Padhy, Punnag; Hesselink, Lambertus

    2016-09-01

    A computationally efficient method for identifying the parameters of the Jiles-Atherton hysteresis model is presented. Adjoint analysis is used in conjecture with an accelerated gradient descent optimization algorithm. The proposed method is used to estimate the Jiles-Atherton model parameters of two different materials. The obtained results are found to be in good agreement with the reported values. By comparing with existing methods of model parameter estimation, the proposed method is found to be computationally efficient and fast converging.

  17. Supersonic biplane design via adjoint method

    NASA Astrophysics Data System (ADS)

    Hu, Rui

    In developing the next generation supersonic transport airplane, two major challenges must be resolved. The fuel efficiency must be significantly improved, and the sonic boom propagating to the ground must be dramatically reduced. Both of these objectives can be achieved by reducing the shockwaves formed in supersonic flight. The Busemann biplane is famous for using favorable shockwave interaction to achieve nearly shock-free supersonic flight at its design Mach number. Its performance at off-design Mach numbers, however, can be very poor. This dissertation studies the performance of supersonic biplane airfoils at design and off-design conditions. The choked flow and flow-hysteresis phenomena of these biplanes are studied. These effects are due to finite thickness of the airfoils and non-uniqueness of the solution to the Euler equations, creating over an order of magnitude more wave drag than that predicted by supersonic thin airfoil theory. As a result, the off-design performance is the major barrier to the practical use of supersonic biplanes. The main contribution of this work is to drastically improve the off-design performance of supersonic biplanes by using an adjoint based aerodynamic optimization technique. The Busemann biplane is used as the baseline design, and its shape is altered to achieve optimal wave drags in series of Mach numbers ranging from 1.1 to 1.7, during both acceleration and deceleration conditions. The optimized biplane airfoils dramatically reduces the effects of the choked flow and flow-hysteresis phenomena, while maintaining a certain degree of favorable shockwave interaction effects at the design Mach number. Compared to a diamond shaped single airfoil of the same total thickness, the wave drag of our optimized biplane is lower at almost all Mach numbers, and is significantly lower at the design Mach number. In addition, by performing a Navier-Stokes solution for the optimized airfoil, it is verified that the optimized biplane improves

  18. An exact and consistent adjoint method for high-fidelity discretization of the compressible flow equations

    NASA Astrophysics Data System (ADS)

    Subramanian, Ramanathan Vishnampet Ganapathi

    Methods and computing hardware advances have enabled accurate predictions of complex compressible turbulence phenomena, such as the generation of jet noise that motivates the present effort. However, limited understanding of underlying physical mechanisms restricts the utility of such predictions since they do not, by themselves, indicate a route to design improvement. Gradient-based optimization using adjoints can circumvent the flow complexity to guide designs. Such methods have enabled sensitivity analysis and active control of turbulence at engineering flow conditions by providing gradient information at computational cost comparable to that of simulating the flow. They accelerate convergence of numerical design optimization algorithms, though this is predicated on the availability of an accurate gradient of the discretized flow equations. This is challenging to obtain, since both the chaotic character of the turbulence and the typical use of discretizations near their resolution limits in order to efficiently represent its smaller scales will amplify any approximation errors made in the adjoint formulation. Formulating a practical exact adjoint that avoids such errors is especially challenging if it is to be compatible with state-of-the-art simulation methods used for the turbulent flow itself. Automatic differentiation (AD) can provide code to calculate a nominally exact adjoint, but existing general-purpose AD codes are inefficient to the point of being prohibitive for large-scale turbulence simulations. We analyze the compressible flow equations as discretized using the same high-order workhorse methods used for many high-fidelity compressible turbulence simulations, and formulate a practical space--time discrete-adjoint method without changing the basic discretization. A key step is the definition of a particular discrete analog of the continuous norm that defines our cost functional; our selection leads directly to an efficient Runge--Kutta-like scheme

  19. Virtual Seismometer and Adjoint Methods for Induced Seismicity Monitoring

    NASA Astrophysics Data System (ADS)

    Morency, C.; Matzel, E.

    2014-12-01

    Induced seismicity is associated with subsurface fluid injection, and puts at risk efforts to develop geologic carbon sequestration and enhanced geothermal systems. We are developing methods to monitor the microseismically active zone so that we can identify faults at risk of slipping. We are using the Virtual Seismometer Method (VSM), which is an interferometric technique that is very sensitive to the source parameters (location, mechanism and magnitude) and to the earth structure in the source region. Given an ideal geometry, that is, when two quakes are roughly in line with a recording station, the correlation of their waveforms provide a precise estimate of the Green's function between them, modified by their source mechanisms. When measuring microseismicity, this geometry is rarely ideal and we need to account for variations in the geometry as well. In addition, we also investigate the adjoint method to calculate sensitivity kernels, which define the sensitivity of an observable to model parameters. Classically, adjoint tomography relies on the interaction between a forward waveform, from the source to the recording station, and a backpropagated waveform, from the recorded station to the source. By combining the two approaches we can focus on properties directly between induced micro events, and doing so, monitor the evolution of the seismicity and precisely image potential fault zones. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

  20. Comparison of the Monte Carlo adjoint-weighted and differential operator perturbation methods

    SciTech Connect

    Kiedrowski, Brian C; Brown, Forrest B

    2010-01-01

    Two perturbation theory methodologies are implemented for k-eigenvalue calculations in the continuous-energy Monte Carlo code, MCNP6. A comparison of the accuracy of these techniques, the differential operator and adjoint-weighted methods, is performed numerically and analytically. Typically, the adjoint-weighted method shows better performance over a larger range; however, there are exceptions.

  1. Study on adjoint-based optimization method for multi-stage turbomachinery

    NASA Astrophysics Data System (ADS)

    Li, Weiwei; Tian, Yong; Yi, Weilin; Ji, Lucheng; Shao, Weiwei; Xiao, Yunhan

    2011-10-01

    Adjoint-based optimization method is a hotspot in turbomachinery. First, this paper presents principles of adjoint method from Lagrange multiplier viewpoint. Second, combining a continuous route with thin layer RANS equations, we formulate adjoint equations and anti-physical boundary conditions. Due to the multi-stage environment in turbomachinery, an adjoint interrow mixing method is introduced. Numerical techniques of solving flow equations and adjoint equations are almost the same, and once they are converged respectively, the gradients of an objective function to design variables can be calculated using complex method efficiently. Third, integrating a shape perturbation parameterization and a simple steepest descent method, a frame of adjoint-based aerodynamic shape optimization for multi-stage turbomachinery is constructed. At last, an inverse design of an annular cascade is employed to validate the above approach, and adjoint field of an Aachen 1.5 stage turbine demonstrates the conservation and areflexia of the adjoint interrow mixing method. Then a direct redesign of a 1+1 counter-rotating turbine aiming to increase efficiency and apply constraints to mass flow rate and pressure ratio is taken.

  2. Trajectory Optimization Using Adjoint Method and Chebyshev Polynomial Approximation for Minimizing Fuel Consumption During Climb

    NASA Technical Reports Server (NTRS)

    Nguyen, Nhan T.; Hornby, Gregory; Ishihara, Abe

    2013-01-01

    This paper describes two methods of trajectory optimization to obtain an optimal trajectory of minimum-fuel- to-climb for an aircraft. The first method is based on the adjoint method, and the second method is based on a direct trajectory optimization method using a Chebyshev polynomial approximation and cubic spine approximation. The approximate optimal trajectory will be compared with the adjoint-based optimal trajectory which is considered as the true optimal solution of the trajectory optimization problem. The adjoint-based optimization problem leads to a singular optimal control solution which results in a bang-singular-bang optimal control.

  3. Multigrid methods for bifurcation problems: The self adjoint case

    NASA Technical Reports Server (NTRS)

    Taasan, Shlomo

    1987-01-01

    This paper deals with multigrid methods for computational problems that arise in the theory of bifurcation and is restricted to the self adjoint case. The basic problem is to solve for arcs of solutions, a task that is done successfully with an arc length continuation method. Other important issues are, for example, detecting and locating singular points as part of the continuation process, switching branches at bifurcation points, etc. Multigrid methods have been applied to continuation problems. These methods work well at regular points and at limit points, while they may encounter difficulties in the vicinity of bifurcation points. A new continuation method that is very efficient also near bifurcation points is presented here. The other issues mentioned above are also treated very efficiently with appropriate multigrid algorithms. For example, it is shown that limit points and bifurcation points can be solved for directly by a multigrid algorithm. Moreover, the algorithms presented here solve the corresponding problems in just a few work units (about 10 or less), where a work unit is the work involved in one local relaxation on the finest grid.

  4. Introduction to Adjoint Models

    NASA Technical Reports Server (NTRS)

    Errico, Ronald M.

    2015-01-01

    In this lecture, some fundamentals of adjoint models will be described. This includes a basic derivation of tangent linear and corresponding adjoint models from a parent nonlinear model, the interpretation of adjoint-derived sensitivity fields, a description of methods of automatic differentiation, and the use of adjoint models to solve various optimization problems, including singular vectors. Concluding remarks will attempt to correct common misconceptions about adjoint models and their utilization.

  5. Adjoint-Based Methods for Estimating CO2 Sources and Sinks from Atmospheric Concentration Data

    NASA Technical Reports Server (NTRS)

    Andrews, Arlyn E.

    2003-01-01

    Work to develop adjoint-based methods for estimating CO2 sources and sinks from atmospheric concentration data was initiated in preparation for last year's summer institute on Carbon Data Assimilation (CDAS) at the National Center for Atmospheric Research in Boulder, CO. The workshop exercises used the GSFC Parameterized Chemistry and Transport Model and its adjoint. Since the workshop, a number of simulations have been run to evaluate the performance of the model adjoint. Results from these simulations will be presented, along with an outline of challenges associated with incorporating a variety of disparate data sources, from sparse, but highly precise, surface in situ observations to less accurate, global future satellite observations.

  6. An adjoint method for the calculation of remote sensitivities in supersonic flow

    NASA Astrophysics Data System (ADS)

    Nadarajah, Siva K.; Jameson, Antony; Alonso, Juan

    2006-02-01

    This paper presents an adjoint method for the calculation of remote sensitivities in supersonic flow. The goal is to develop a set of discrete adjoint equations and their corresponding boundary conditions in order to quantify the influence of geometry modifications on the pressure distribution at an arbitrary location within the domain of interest. First, this paper presents the complete formulation and discretization of the discrete adjoint equations. The special treatment of the adjoint boundary condition to obtain remote sensitivities or sensitivities of pressure distributions at points remotely located from the wing surface are discussed. Secondly, we present results that demonstrate the application of the theory to a three-dimensional remote inverse design problem using a low sweep biconvex wing and a highly swept blunt leading edge wing. Lastly, we present results that establish the added benefit of using an objective function that contains the sum of the remote inverse and drag minimization cost functions.

  7. Adaptive mesh refinement and adjoint methods in geophysics simulations

    NASA Astrophysics Data System (ADS)

    Burstedde, Carsten

    2013-04-01

    required by human intervention and analysis. Specifying an objective functional that quantifies the misfit between the simulation outcome and known constraints and then minimizing it through numerical optimization can serve as an automated technique for parameter identification. As suggested by the similarity in formulation, the numerical algorithm is closely related to the one used for goal-oriented error estimation. One common point is that the so-called adjoint equation needs to be solved numerically. We will outline the derivation and implementation of these methods and discuss some of their pros and cons, supported by numerical results.

  8. Analytical sensitivity analysis of transient groundwater flow in a bounded model domain using the adjoint method

    NASA Astrophysics Data System (ADS)

    Lu, Zhiming; Vesselinov, Velimir V.

    2015-07-01

    Sensitivity analyses are an important component of any modeling exercise. We have developed an analytical methodology based on the adjoint method to compute sensitivities of a state variable (hydraulic head) to model parameters (hydraulic conductivity and storage coefficient) for transient groundwater flow in a confined and randomly heterogeneous aquifer under ambient and pumping conditions. For a special case of two-dimensional rectangular domains, these sensitivities are represented in terms of the problem configuration (the domain size, boundary configuration, medium properties, pumping schedules and rates, and observation locations and times), and there is no need to actually solve the adjoint equations. As an example, we present analyses of the obtained solution for typical groundwater flow conditions. Analytical solutions allow us to calculate sensitivities efficiently, which can be useful for model-based analyses such as parameter estimation, data-worth evaluation, and optimal experimental design related to sampling frequency and locations of observation wells. The analytical approach is not limited to groundwater applications but can be extended to any other mathematical problem with similar governing equations and under similar conceptual conditions.

  9. Assessing the Impact of Observations on Numerical Weather Forecasts Using the Adjoint Method

    NASA Technical Reports Server (NTRS)

    Gelaro, Ronald

    2012-01-01

    The adjoint of a data assimilation system provides a flexible and efficient tool for estimating observation impacts on short-range weather forecasts. The impacts of any or all observations can be estimated simultaneously based on a single execution of the adjoint system. The results can be easily aggregated according to data type, location, channel, etc., making this technique especially attractive for examining the impacts of new hyper-spectral satellite instruments and for conducting regular, even near-real time, monitoring of the entire observing system. This talk provides a general overview of the adjoint method, including the theoretical basis and practical implementation of the technique. Results are presented from the adjoint-based observation impact monitoring tool in NASA's GEOS-5 global atmospheric data assimilation and forecast system. When performed in conjunction with standard observing system experiments (OSEs), the adjoint results reveal both redundancies and dependencies between observing system impacts as observations are added or removed from the assimilation system. Understanding these dependencies may be important for optimizing the use of the current observational network and defining requirements for future observing systems

  10. Comparison of Evolutionary (Genetic) Algorithm and Adjoint Methods for Multi-Objective Viscous Airfoil Optimizations

    NASA Technical Reports Server (NTRS)

    Pulliam, T. H.; Nemec, M.; Holst, T.; Zingg, D. W.; Kwak, Dochan (Technical Monitor)

    2002-01-01

    A comparison between an Evolutionary Algorithm (EA) and an Adjoint-Gradient (AG) Method applied to a two-dimensional Navier-Stokes code for airfoil design is presented. Both approaches use a common function evaluation code, the steady-state explicit part of the code,ARC2D. The parameterization of the design space is a common B-spline approach for an airfoil surface, which together with a common griding approach, restricts the AG and EA to the same design space. Results are presented for a class of viscous transonic airfoils in which the optimization tradeoff between drag minimization as one objective and lift maximization as another, produces the multi-objective design space. Comparisons are made for efficiency, accuracy and design consistency.

  11. Local-in-Time Adjoint-Based Method for Optimal Control/Design Optimization of Unsteady Compressible Flows

    NASA Technical Reports Server (NTRS)

    Yamaleev, N. K.; Diskin, B.; Nielsen, E. J.

    2009-01-01

    .We study local-in-time adjoint-based methods for minimization of ow matching functionals subject to the 2-D unsteady compressible Euler equations. The key idea of the local-in-time method is to construct a very accurate approximation of the global-in-time adjoint equations and the corresponding sensitivity derivative by using only local information available on each time subinterval. In contrast to conventional time-dependent adjoint-based optimization methods which require backward-in-time integration of the adjoint equations over the entire time interval, the local-in-time method solves local adjoint equations sequentially over each time subinterval. Since each subinterval contains relatively few time steps, the storage cost of the local-in-time method is much lower than that of the global adjoint formulation, thus making the time-dependent optimization feasible for practical applications. The paper presents a detailed comparison of the local- and global-in-time adjoint-based methods for minimization of a tracking functional governed by the Euler equations describing the ow around a circular bump. Our numerical results show that the local-in-time method converges to the same optimal solution obtained with the global counterpart, while drastically reducing the memory cost as compared to the global-in-time adjoint formulation.

  12. The adjoint sensitivity method of global electromagnetic induction for CHAMP magnetic data

    NASA Astrophysics Data System (ADS)

    Martinec, Zdeněk; Velímský, Jakub

    2009-12-01

    An existing time-domain spectral-finite element approach for the forward modelling of electromagnetic induction vector data as measured by the CHAMP satellite is, in this paper, supplemented by a new method of computing the sensitivity of the CHAMP electromagnetic induction data to the Earth's mantle electrical conductivity, which we term the adjoint sensitivity method. The forward and adjoint initial boundary-value problems, both solved in the time domain, are identical, except for the specification of prescribed boundary conditions. The respective boundary-value data at the satellite's altitude are the X magnetic component measured by the CHAMP vector magnetometer along the satellite track for the forward method and the difference between the measured and predicted Z magnetic component for the adjoint method. The squares of these differences summed up over all CHAMP tracks determine the misfit. The sensitivities of the CHAMP data, that is the partial derivatives of the misfit with respect to mantle conductivity parameters, are then obtained by the scalar product of the forward and adjoint solutions, multiplied by the gradient of the conductivity and integrated over all CHAMP tracks. Such exactly determined sensitivities are checked against numerical differentiation of the misfit, and good agreement is obtained. The attractiveness of the adjoint method lies in the fact that the adjoint sensitivities are calculated for the price of only an additional forward calculation, regardless of the number of conductivity parameters. However, since the adjoint solution proceeds backwards in time, the forward solution must be stored at each time step, leading to memory requirements that are linear with respect to the number of steps undertaken. Having determined the sensitivities, we apply the conjugate gradient method to infer 1-D and 2-D conductivity structures of the Earth based on the CHAMP residual time series (after the subtraction of static field and secular variations

  13. The development of three-dimensional adjoint method for flow control with blowing in convergent-divergent nozzle flows

    NASA Astrophysics Data System (ADS)

    Sikarwar, Nidhi

    multiple experiments or numerical simulations. Alternatively an inverse design method can be used. An adjoint optimization method can be used to achieve the optimum blowing rate. It is shown that the method works for both geometry optimization and active control of the flow in order to deflect the flow in desirable ways. An adjoint optimization method is described. It is used to determine the blowing distribution in the diverging section of a convergent-divergent nozzle that gives a desired pressure distribution in the nozzle. Both the direct and adjoint problems and their associated boundary conditions are developed. The adjoint method is used to determine the blowing distribution required to minimize the shock strength in the nozzle to achieve a known target pressure and to achieve close to an ideally expanded flow pressure. A multi-block structured solver is developed to calculate the flow solution and associated adjoint variables. Two and three-dimensional calculations are performed for internal and external of the nozzle domains. A two step MacCormack scheme based on predictor- corrector technique is was used for some calculations. The four and five stage Runge-Kutta schemes are also used to artificially march in time. A modified Runge-Kutta scheme is used to accelerate the convergence to a steady state. Second order artificial dissipation has been added to stabilize the calculations. The steepest decent method has been used for the optimization of the blowing velocity after the gradients of the cost function with respect to the blowing velocity are calculated using adjoint method. Several examples are given of the optimization of blowing using the adjoint method.

  14. Sensitivity analysis of a model of CO2 exchange in tundra ecosystems by the adjoint method

    NASA Technical Reports Server (NTRS)

    Waelbroek, C.; Louis, J.-F.

    1995-01-01

    A model of net primary production (NPP), decomposition, and nitrogen cycling in tundra ecosystems has been developed. The adjoint technique is used to study the sensitivity of the computed annual net CO2 flux to perturbation in initial conditions, climatic inputs, and model's main parameters describing current seasonal CO2 exchange in wet sedge tundra at Barrow, Alaska. The results show that net CO2 flux is most sensitive to parameters characterizing litter chemical composition and more sensitive to decomposition parameters than to NPP parameters. This underlines the fact that in nutrient-limited ecosystems, decomposition drives net CO2 exchange by controlling mineralization of main nutrients. The results also indicate that the short-term (1 year) response of wet sedge tundra to CO2-induced warming is a significant increase in CO2 emission, creating a positive feedback to atmosphreic CO2 accumulation. However, a cloudiness increase during the same year can severely alter this response and lead to either a slight decrease or a strong increase in emitted CO2, depending on its exact timing. These results demonstrate that the adjoint method is well suited to study systems encountering regime changes, as a single run of the adjoint model provides sensitivities of the net CO2 flux to perturbations in all parameters and variables at any time of the year. Moreover, it is shown that large errors due to the presence of thresholds can be avoided by first delimiting the range of applicability of the adjoint results.

  15. Sensitivity analysis of a model of CO2 exchange in tundra ecosystems by the adjoint method

    SciTech Connect

    Waelbroek, C.; Louis, J.F. |

    1995-02-01

    A model of net primary production (NPP), decomposition, and nitrogen cycling in tundra ecosystems has been developed. The adjoint technique is used to study the sensitivity of the computed annual net CO2 flux to perturbation in initial conditions, climatic inputs, and model`s main parameters describing current seasonal CO2 exchange in wet sedge tundra at Barrow, Alaska. The results show that net CO2 flux is most sensitive to parameters characterizing litter chemical composition and more sensitive to decomposition parameters than to NPP parameters. This underlines the fact that in nutrient-limited ecosystems, decomposition drives net CO2 exchange by controlling mineralization of main nutrients. The results also indicate that the short-term (1 year) response of wet sedge tundra to CO2-induced warming is a significant increase in CO2 emission, creating a positive feedback to atmosphreic CO2 accumulation. However, a cloudiness increase during the same year can severely alter this response and lead to either a slight decrease or a strong increase in emitted CO2, depending on its exact timing. These results demonstrate that the adjoint method is well suited to study systems encountering regime changes, as a single run of the adjoint model provides sensitivities of the net CO2 flux to perturbations in all parameters and variables at any time of the year. Moreover, it is shown that large errors due to the presence of thresholds can be avoided by first delimiting the range of applicability of the adjoint results.

  16. Adjoint-state inversion of electric resistivity tomography data of seawater intrusion at the Argentona coastal aquifer (Spain)

    NASA Astrophysics Data System (ADS)

    Fernández-López, Sheila; Carrera, Jesús; Ledo, Juanjo; Queralt, Pilar; Luquot, Linda; Martínez, Laura; Bellmunt, Fabián

    2016-04-01

    Seawater intrusion in aquifers is a complex phenomenon that can be characterized with the help of electric resistivity tomography (ERT) because of the low resistivity of seawater, which underlies the freshwater floating on top. The problem is complex because of the need for joint inversion of electrical and hydraulic (density dependent flow) data. Here we present an adjoint-state algorithm to treat electrical data. This method is a common technique to obtain derivatives of an objective function, depending on potentials with respect to model parameters. The main advantages of it are its simplicity in stationary problems and the reduction of computational cost respect others methodologies. The relationship between the concentration of chlorides and the resistivity values of the field is well known. Also, these resistivities are related to the values of potentials measured using ERT. Taking this into account, it will be possible to define the different resistivities zones from the field data of potential distribution using the basis of inverse problem. In this case, the studied zone is situated in Argentona (Baix Maresme, Catalonia), where the values of chlorides obtained in some wells of the zone are too high. The adjoint-state method will be used to invert the measured data using a new finite element code in C ++ language developed in an open-source framework called Kratos. Finally, the information obtained numerically with our code will be checked with the information obtained with other codes.

  17. Adjoint-based error estimation and mesh adaptation for the correction procedure via reconstruction method

    NASA Astrophysics Data System (ADS)

    Shi, Lei; Wang, Z. J.

    2015-08-01

    Adjoint-based mesh adaptive methods are capable of distributing computational resources to areas which are important for predicting an engineering output. In this paper, we develop an adjoint-based h-adaptation approach based on the high-order correction procedure via reconstruction formulation (CPR) to minimize the output or functional error. A dual-consistent CPR formulation of hyperbolic conservation laws is developed and its dual consistency is analyzed. Super-convergent functional and error estimate for the output with the CPR method are obtained. Factors affecting the dual consistency, such as the solution point distribution, correction functions, boundary conditions and the discretization approach for the non-linear flux divergence term, are studied. The presented method is then used to perform simulations for the 2D Euler and Navier-Stokes equations with mesh adaptation driven by the adjoint-based error estimate. Several numerical examples demonstrate the ability of the presented method to dramatically reduce the computational cost comparing with uniform grid refinement.

  18. An Exact Dual Adjoint Solution Method for Turbulent Flows on Unstructured Grids

    NASA Technical Reports Server (NTRS)

    Nielsen, Eric J.; Lu, James; Park, Michael A.; Darmofal, David L.

    2003-01-01

    An algorithm for solving the discrete adjoint system based on an unstructured-grid discretization of the Navier-Stokes equations is presented. The method is constructed such that an adjoint solution exactly dual to a direct differentiation approach is recovered at each time step, yielding a convergence rate which is asymptotically equivalent to that of the primal system. The new approach is implemented within a three-dimensional unstructured-grid framework and results are presented for inviscid, laminar, and turbulent flows. Improvements to the baseline solution algorithm, such as line-implicit relaxation and a tight coupling of the turbulence model, are also presented. By storing nearest-neighbor terms in the residual computation, the dual scheme is computationally efficient, while requiring twice the memory of the flow solution. The scheme is expected to have a broad impact on computational problems related to design optimization as well as error estimation and grid adaptation efforts.

  19. Intertwining operators for non-self-adjoint Hamiltonians and bicoherent states

    NASA Astrophysics Data System (ADS)

    Bagarello, F.

    2016-10-01

    This paper is devoted to the construction of what we will call exactly solvable models, i.e., of quantum mechanical systems described by an Hamiltonian H whose eigenvalues and eigenvectors can be explicitly constructed out of some minimal ingredients. In particular, motivated by PT-quantum mechanics, we will not insist on any self-adjointness feature of the Hamiltonians considered in our construction. We also introduce the so-called bicoherent states, we analyze some of their properties and we show how they can be used for quantizing a system. Some examples, both in finite and in infinite-dimensional Hilbert spaces, are discussed.

  20. Adjoint-based deviational Monte Carlo methods for phonon transport calculations

    NASA Astrophysics Data System (ADS)

    Péraud, Jean-Philippe M.; Hadjiconstantinou, Nicolas G.

    2015-06-01

    In the field of linear transport, adjoint formulations exploit linearity to derive powerful reciprocity relations between a variety of quantities of interest. In this paper, we develop an adjoint formulation of the linearized Boltzmann transport equation for phonon transport. We use this formulation for accelerating deviational Monte Carlo simulations of complex, multiscale problems. Benefits include significant computational savings via direct variance reduction, or by enabling formulations which allow more efficient use of computational resources, such as formulations which provide high resolution in a particular phase-space dimension (e.g., spectral). We show that the proposed adjoint-based methods are particularly well suited to problems involving a wide range of length scales (e.g., nanometers to hundreds of microns) and lead to computational methods that can calculate quantities of interest with a cost that is independent of the system characteristic length scale, thus removing the traditional stiffness of kinetic descriptions. Applications to problems of current interest, such as simulation of transient thermoreflectance experiments or spectrally resolved calculation of the effective thermal conductivity of nanostructured materials, are presented and discussed in detail.

  1. Reentry-Vehicle Shape Optimization Using a Cartesian Adjoint Method and CAD Geometry

    NASA Technical Reports Server (NTRS)

    Nemec, Marian; Aftosmis, Michael J.

    2006-01-01

    A DJOINT solutions of the governing flow equations are becoming increasingly important for the development of efficient analysis and optimization algorithms. A well-known use of the adjoint method is gradient-based shape. Given an objective function that defines some measure of performance, such as the lift and drag functionals, its gradient is computed at a cost that is essentially independent of the number of design variables (e.g., geometric parameters that control the shape). Classic aerodynamic applications of gradient-based optimization include the design of cruise configurations for transonic and supersonic flow, as well as the design of high-lift systems. are perhaps the most promising approach for addressing the issues of flow solution automation for aerodynamic design problems. In these methods, the discretization of the wetted surface is decoupled from that of the volume mesh. This not only enables fast and robust mesh generation for geometry of arbitrary complexity, but also facilitates access to geometry modeling and manipulation using parametric computer-aided design (CAD). In previous work on Cartesian adjoint solvers, Melvin et al. developed an adjoint formulation for the TRANAIR code, which is based on the full-potential equation with viscous corrections. More recently, Dadone and Grossman presented an adjoint formulation for the two-dimensional Euler equations using a ghost-cell method to enforce the wall boundary conditions. In Refs. 18 and 19, we presented an accurate and efficient algorithm for the solution of the adjoint Euler equations discretized on Cartesian meshes with embedded, cut-cell boundaries. Novel aspects of the algorithm were the computation of surface shape sensitivities for triangulations based on parametric-CAD models and the linearization of the coupling between the surface triangulation and the cut-cells. The accuracy of the gradient computation was verified using several three-dimensional test cases, which included design

  2. Imaging Earth's Interior based on Spectral-Element and Adjoint Methods (Invited)

    NASA Astrophysics Data System (ADS)

    Tromp, J.; Zhu, H.; Bozdag, E.

    2013-12-01

    We use spectral-element and adjoint methods to iteratively improve 3D tomographic images of Earth's interior, ranging from global to continental to exploration scales. The spectral-element method, a high-order finite-element method with the advantage of a diagonal mass matrix, is used to accurately calculate three-component synthetic seismograms in a complex 3D Earth model. An adjoint method is used to numerically compute Frechét derivatives of a misfit function based on the interaction between the wavefield for a reference Earth model and a wavefield obtained by using time-reversed differences between data and synthetics at all receivers as simultaneous sources. In combination with gradient-based optimization methods, such as a preconditioned conjugate gradient or L-BSGF method, we are able to iteratively improve 3D images of Earth's interior and gradually minimize discrepancies between observed and simulated seismograms. Various misfit functions may be chosen to quantify these discrepancies, such as cross-correlation traveltime differences, frequency-dependent phase and amplitude anomalies as well as full-waveform differences. Various physical properties of the Earth are constrained based on this method, such as elastic wavespeeds, radial anisotropy, shear attenuation and impedance contrasts. We apply this method to study seismic inverse problems at various scales, from global- and continental-scale seismic tomography to exploration-scale full-waveform inversion.

  3. Adjoint Sensitivity Computations for an Embedded-Boundary Cartesian Mesh Method and CAD Geometry

    NASA Technical Reports Server (NTRS)

    Nemec, Marian; Aftosmis,Michael J.

    2006-01-01

    Cartesian-mesh methods are perhaps the most promising approach for addressing the issues of flow solution automation for aerodynamic design problems. In these methods, the discretization of the wetted surface is decoupled from that of the volume mesh. This not only enables fast and robust mesh generation for geometry of arbitrary complexity, but also facilitates access to geometry modeling and manipulation using parametric Computer-Aided Design (CAD) tools. Our goal is to combine the automation capabilities of Cartesian methods with an eficient computation of design sensitivities. We address this issue using the adjoint method, where the computational cost of the design sensitivities, or objective function gradients, is esseutially indepeudent of the number of design variables. In previous work, we presented an accurate and efficient algorithm for the solution of the adjoint Euler equations discretized on Cartesian meshes with embedded, cut-cell boundaries. Novel aspects of the algorithm included the computation of surface shape sensitivities for triangulations based on parametric-CAD models and the linearization of the coupling between the surface triangulation and the cut-cells. The objective of the present work is to extend our adjoint formulation to problems involving general shape changes. Central to this development is the computation of volume-mesh sensitivities to obtain a reliable approximation of the objective finction gradient. Motivated by the success of mesh-perturbation schemes commonly used in body-fitted unstructured formulations, we propose an approach based on a local linearization of a mesh-perturbation scheme similar to the spring analogy. This approach circumvents most of the difficulties that arise due to non-smooth changes in the cut-cell layer as the boundary shape evolves and provides a consistent approximation tot he exact gradient of the discretized abjective function. A detailed gradient accurace study is presented to verify our approach

  4. Magnetic Field Separation Around Planets Using an Adjoint-Method Approach

    NASA Astrophysics Data System (ADS)

    Nabert, Christian; Glassmeier, Karl-Heinz; Heyner, Daniel; Othmer, Carsten

    The two spacecraft of the BepiColombo mission will reach planet Mercury in 2022. The magnetometers on-board these polar orbiting spacecraft will provide a detailed map of the magnetic field in Mercury's environment. Unfortunately, a separation of the magnetic field into internal and external parts using the classical Gauss-algorithm is not possible due to strong electric currents in the orbit region of the spacecraft. These currents are due to the interaction of the solar wind with Mercury's planetary magnetic field. We use an MHD code to simulate this interaction process. This requires a first choice of Mercury's planetary field which is used and modified until the simulation results fit to the actual measurements. This optimization process is carried out most efficiently using an adjoint-method. The adjoint-method is well known for its low computational cost in order to determine sensitivities required for the minimization. In a first step, the validity of our approach to separate magnetic field contributions into internal and external parts is demonstrated using synthetic generated data. Furthermore, we apply our approach to satellite measurements of the Earth's magnetic field. We can compare the results with the well known planetary field of the Earth to prove practical suitability.

  5. Ocean acoustic tomography from different receiver geometries using the adjoint method.

    PubMed

    Zhao, Xiaofeng; Wang, Dongxiao

    2015-12-01

    In this paper, an ocean acoustic tomography inversion using the adjoint method in a shallow water environment is presented. The propagation model used is an implicit Crank-Nicolson finite difference parabolic equation solver with a non-local boundary condition. Unlike previous matched-field processing works using the complex pressure fields as the observations, here, the observed signals are the transmission losses. Based on the code tests of the tangent linear model, the adjoint model, and the gradient, the optimization problem is solved by a gradient-based minimization algorithm. The inversions are performed in numerical simulations for two geometries: one in which hydrophones are sparsely distributed in the horizontal direction, and another in which the hydrophones are distributed vertically. The spacing in both cases is well beyond the half-wavelength threshold at which beamforming could be used. To deal with the ill-posedness of the inverse problem, a linear differential regularization operator of the sound-speed profile is used to smooth the inversion results. The L-curve criterion is adopted to select the regularization parameter, and the optimal value can be easily determined at the elbow of the logarithms of the residual norm of the measured-predicted fields and the norm of the penalty function.

  6. Using Adjoint Methods to Improve 3-D Velocity Models of Southern California

    NASA Astrophysics Data System (ADS)

    Liu, Q.; Tape, C.; Maggi, A.; Tromp, J.

    2006-12-01

    We use adjoint methods popular in climate and ocean dynamics to calculate Fréchet derivatives for tomographic inversions in southern California. The Fréchet derivative of an objective function χ(m), where m denotes the Earth model, may be written in the generic form δχ=int Km(x) δln m(x) d3x, where δln m=δ m/m denotes the relative model perturbation. For illustrative purposes, we construct the 3-D finite-frequency banana-doughnut kernel Km, corresponding to the misfit of a single traveltime measurement, by simultaneously computing the 'adjoint' wave field s† forward in time and reconstructing the regular wave field s backward in time. The adjoint wave field is produced by using the time-reversed velocity at the receiver as a fictitious source, while the regular wave field is reconstructed on the fly by propagating the last frame of the wave field saved by a previous forward simulation backward in time. The approach is based upon the spectral-element method, and only two simulations are needed to produce density, shear-wave, and compressional-wave sensitivity kernels. This method is applied to the SCEC southern California velocity model. Various density, shear-wave, and compressional-wave sensitivity kernels are presented for different phases in the seismograms. We also generate 'event' kernels for Pnl, S and surface waves, which are the Fréchet kernels of misfit functions that measure the P, S or surface wave traveltime residuals at all the receivers simultaneously for one particular event. Effectively, an event kernel is a sum of weighted Fréchet kernels, with weights determined by the associated traveltime anomalies. By the nature of the 3-D simulation, every event kernel is also computed based upon just two simulations, i.e., its construction costs the same amount of computation time as an individual banana-doughnut kernel. One can think of the sum of the event kernels for all available earthquakes, called the 'misfit' kernel, as a graphical

  7. Comparison of adjoint and nudging methods to initialise ice sheet model basal conditions

    NASA Astrophysics Data System (ADS)

    Mosbeux, Cyrille; Gillet-Chaulet, Fabien; Gagliardini, Olivier

    2016-07-01

    Ice flow models are now routinely used to forecast the ice sheets' contribution to 21st century sea-level rise. For such short term simulations, the model response is greatly affected by the initial conditions. Data assimilation algorithms have been developed to invert for the friction of the ice on its bedrock using observed surface velocities. A drawback of these methods is that remaining uncertainties, especially in the bedrock elevation, lead to non-physical ice flux divergence anomalies resulting in undesirable transient effects. In this study, we compare two different assimilation algorithms based on adjoints and nudging to constrain both bedrock friction and elevation. Using synthetic twin experiments with realistic observation errors, we show that the two algorithms lead to similar performances in reconstructing both variables and allow the flux divergence anomalies to be significantly reduced.

  8. Continuous-Energy Adjoint Flux and Perturbation Calculation using the Iterated Fission Probability Method in Monte Carlo Code TRIPOLI-4® and Underlying Applications

    NASA Astrophysics Data System (ADS)

    Truchet, G.; Leconte, P.; Peneliau, Y.; Santamarina, A.; Malvagi, F.

    2014-06-01

    Pile-oscillation experiments are performed in the MINERVE reactor at the CEA Cadarache to improve nuclear data accuracy. In order to precisely calculate small reactivity variations (<10 pcm) obtained in these experiments, a reference calculation need to be achieved. This calculation may be accomplished using the continuous-energy Monte Carlo code TRIPOLI-4® by using the eigenvalue difference method. This "direct" method has shown limitations in the evaluation of very small reactivity effects because it needs to reach a very small variance associated to the reactivity in both states. To answer this problem, it has been decided to implement the exact perturbation theory in TRIPOLI-4® and, consequently, to calculate a continuous-energy adjoint flux. The Iterated Fission Probability (IFP) method was chosen because it has shown great results in some other Monte Carlo codes. The IFP method uses a forward calculation to compute the adjoint flux, and consequently, it does not rely on complex code modifications but on the physical definition of the adjoint flux as a phase-space neutron importance. In the first part of this paper, the IFP method implemented in TRIPOLI-4® is described. To illustrate the effciency of the method, several adjoint fluxes are calculated and compared with their equivalent obtained by the deterministic code APOLLO-2. The new implementation can calculate angular adjoint flux. In the second part, a procedure to carry out an exact perturbation calculation is described. A single cell benchmark has been used to test the accuracy of the method, compared with the "direct" estimation of the perturbation. Once again the method based on the IFP shows good agreement for a calculation time far more inferior to the "direct" method. The main advantage of the method is that the relative accuracy of the reactivity variation does not depend on the magnitude of the variation itself, which allows us to calculate very small reactivity perturbations with high

  9. New optimality criteria methods - Forcing uniqueness of the adjoint strains by corner-rounding at constraint intersections

    NASA Technical Reports Server (NTRS)

    Rozvany, G. I. N.; Sobieszczanski-Sobieski, J.

    1992-01-01

    In new, iterative continuum-based optimality criteria (COC) methods, the strain in the adjoint structure becomes non-unique if the number of active local constraints is greater than the number of design variables for an element. This brief note discusses the use of smooth envelope functions (SEFs) in overcoming economically computational problems caused by the above non-uniqueness.

  10. MCNP: Multigroup/adjoint capabilities

    SciTech Connect

    Wagner, J.C.; Redmond, E.L. II; Palmtag, S.P.; Hendricks, J.S.

    1994-04-01

    This report discusses various aspects related to the use and validity of the general purpose Monte Carlo code MCNP for multigroup/adjoint calculations. The increased desire to perform comparisons between Monte Carlo and deterministic codes, along with the ever-present desire to increase the efficiency of large MCNP calculations has produced a greater user demand for the multigroup/adjoint capabilities. To more fully utilize these capabilities, we review the applications of the Monte Carlo multigroup/adjoint method, describe how to generate multigroup cross sections for MCNP with the auxiliary CRSRD code, describe how to use the multigroup/adjoint capability in MCNP, and provide examples and results indicating the effectiveness and validity of the MCNP multigroup/adjoint treatment. This information should assist users in taking advantage of the MCNP multigroup/adjoint capabilities.

  11. Application of Adjoint Method and Spectral-Element Method to Tomographic Inversion of Regional Seismological Structure Beneath Japanese Islands

    NASA Astrophysics Data System (ADS)

    Tsuboi, S.; Miyoshi, T.; Obayashi, M.; Tono, Y.; Ando, K.

    2014-12-01

    Recent progress in large scale computing by using waveform modeling technique and high performance computing facility has demonstrated possibilities to perform full-waveform inversion of three dimensional (3D) seismological structure inside the Earth. We apply the adjoint method (Liu and Tromp, 2006) to obtain 3D structure beneath Japanese Islands. First we implemented Spectral-Element Method to K-computer in Kobe, Japan. We have optimized SPECFEM3D_GLOBE (Komatitsch and Tromp, 2002) by using OpenMP so that the code fits hybrid architecture of K-computer. Now we could use 82,134 nodes of K-computer (657,072 cores) to compute synthetic waveform with about 1 sec accuracy for realistic 3D Earth model and its performance was 1.2 PFLOPS. We use this optimized SPECFEM3D_GLOBE code and take one chunk around Japanese Islands from global mesh and compute synthetic seismograms with accuracy of about 10 second. We use GAP-P2 mantle tomography model (Obayashi et al., 2009) as an initial 3D model and use as many broadband seismic stations available in this region as possible to perform inversion. We then use the time windows for body waves and surface waves to compute adjoint sources and calculate adjoint kernels for seismic structure. We have performed several iteration and obtained improved 3D structure beneath Japanese Islands. The result demonstrates that waveform misfits between observed and theoretical seismograms improves as the iteration proceeds. We now prepare to use much shorter period in our synthetic waveform computation and try to obtain seismic structure for basin scale model, such as Kanto basin, where there are dense seismic network and high seismic activity. Acknowledgements: This research was partly supported by MEXT Strategic Program for Innovative Research. We used F-net seismograms of the National Research Institute for Earth Science and Disaster Prevention.

  12. Estimates of black carbon emissions in the western United States using the GEOS-Chem adjoint model

    NASA Astrophysics Data System (ADS)

    Mao, Y. H.; Li, Q. B.; Henze, D. K.; Jiang, Z.; Jones, D. B. A.; Kopacz, M.; He, C.; Qi, L.; Gao, M.; Hao, W.-M.; Liou, K.-N.

    2015-07-01

    We estimate black carbon (BC) emissions in the western United States for July-September 2006 by inverting surface BC concentrations from the Interagency Monitoring of Protected Visual Environments (IMPROVE) network using a global chemical transport model (GEOS-Chem) and its adjoint. Our best estimate of the BC emissions is 49.9 Gg at 2° × 2.5° (a factor of 2.1 increase) and 47.3 Gg at 0.5° × 0.667° (1.9 times increase). Model results now capture the observed major fire episodes with substantial bias reductions ( 35 % at 2° × 2.5° and 15 % at 0.5° × 0.667°). The emissions are 20-50 % larger than those from our earlier analytical inversions (Mao et al., 2014). The discrepancy is especially drastic in the partitioning of anthropogenic versus biomass burning emissions. The August biomass burning BC emissions are 4.6-6.5 Gg and anthropogenic BC emissions 8.6-12.8 Gg, varying with the model resolution, error specifications, and subsets of observations used. On average both anthropogenic and biomass burning emissions in the adjoint inversions increase 2-fold relative to the respective {a priori} emissions, in distinct contrast to the halving of the anthropogenic and tripling of the biomass burning emissions in the analytical inversions. We attribute these discrepancies to the inability of the adjoint inversion system, with limited spatiotemporal coverage of the IMPROVE observations, to effectively distinguish collocated anthropogenic and biomass burning emissions on model grid scales. This calls for concurrent measurements of other tracers of biomass burning and fossil fuel combustion (e.g., carbon monoxide and carbon isotopes). We find that the adjoint inversion system as is has sufficient information content to constrain the total emissions of BC on the model grid scales.

  13. Automated divertor target design by adjoint shape sensitivity analysis and a one-shot method

    SciTech Connect

    Dekeyser, W.; Reiter, D.; Baelmans, M.

    2014-12-01

    As magnetic confinement fusion progresses towards the development of first reactor-scale devices, computational tokamak divertor design is a topic of high priority. Presently, edge plasma codes are used in a forward approach, where magnetic field and divertor geometry are manually adjusted to meet design requirements. Due to the complex edge plasma flows and large number of design variables, this method is computationally very demanding. On the other hand, efficient optimization-based design strategies have been developed in computational aerodynamics and fluid mechanics. Such an optimization approach to divertor target shape design is elaborated in the present paper. A general formulation of the design problems is given, and conditions characterizing the optimal designs are formulated. Using a continuous adjoint framework, design sensitivities can be computed at a cost of only two edge plasma simulations, independent of the number of design variables. Furthermore, by using a one-shot method the entire optimization problem can be solved at an equivalent cost of only a few forward simulations. The methodology is applied to target shape design for uniform power load, in simplified edge plasma geometry.

  14. Full Seismic Waveform Tomography of the Japan region using Adjoint Methods

    NASA Astrophysics Data System (ADS)

    Steptoe, Hamish; Fichtner, Andreas; Rickers, Florian; Trampert, Jeannot

    2013-04-01

    We present a full-waveform tomographic model of the Japan region based on spectral-element wave propagation, adjoint techniques and seismic data from dense station networks. This model is intended to further our understanding of both the complex regional tectonics and the finite rupture processes of large earthquakes. The shallow Earth structure of the Japan region has been the subject of considerable tomographic investigation. The islands of Japan exist in an area of significant plate complexity: subduction related to the Pacific and Philippine Sea plates is responsible for the majority of seismicity and volcanism of Japan, whilst smaller micro-plates in the region, including the Okhotsk, and Okinawa and Amur, part of the larger North America and Eurasia plates respectively, contribute significant local intricacy. In response to the need to monitor and understand the motion of these plates and their associated faults, numerous seismograph networks have been established, including the 768 station high-sensitivity Hi-net network, 84 station broadband F-net and the strong-motion seismograph networks K-net and KiK-net in Japan. We also include the 55 station BATS network of Taiwan. We use this exceptional coverage to construct a high-resolution model of the Japan region from the full-waveform inversion of over 15,000 individual component seismograms from 53 events that occurred between 1997 and 2012. We model these data using spectral-element simulations of seismic wave propagation at a regional scale over an area from 120°-150°E and 20°-50°N to a depth of around 500 km. We quantify differences between observed and synthetic waveforms using time-frequency misfits allowing us to separate both phase and amplitude measurements whilst exploiting the complete waveform at periods of 15-60 seconds. Fréchet kernels for these misfits are calculated via the adjoint method and subsequently used in an iterative non-linear conjugate-gradient optimization. Finally, we employ

  15. The fast neutron fluence and the activation detector activity calculations using the effective source method and the adjoint function

    SciTech Connect

    Hep, J.; Konecna, A.; Krysl, V.; Smutny, V.

    2011-07-01

    This paper describes the application of effective source in forward calculations and the adjoint method to the solution of fast neutron fluence and activation detector activities in the reactor pressure vessel (RPV) and RPV cavity of a VVER-440 reactor. Its objective is the demonstration of both methods on a practical task. The effective source method applies the Boltzmann transport operator to time integrated source data in order to obtain neutron fluence and detector activities. By weighting the source data by time dependent decay of the detector activity, the result of the calculation is the detector activity. Alternatively, if the weighting is uniform with respect to time, the result is the fluence. The approach works because of the inherent linearity of radiation transport in non-multiplying time-invariant media. Integrated in this way, the source data are referred to as the effective source. The effective source in the forward calculations method thereby enables the analyst to replace numerous intensive transport calculations with a single transport calculation in which the time dependence and magnitude of the source are correctly represented. In this work, the effective source method has been expanded slightly in the following way: neutron source data were performed with few group method calculation using the active core calculation code MOBY-DICK. The follow-up neutron transport calculation was performed using the neutron transport code TORT to perform multigroup calculations. For comparison, an alternative method of calculation has been used based upon adjoint functions of the Boltzmann transport equation. Calculation of the three-dimensional (3-D) adjoint function for each required computational outcome has been obtained using the deterministic code TORT and the cross section library BGL440. Adjoint functions appropriate to the required fast neutron flux density and neutron reaction rates have been calculated for several significant points within the RPV

  16. Sensitivity analysis of a model of CO{sub 2} exchange in tundra ecosystems by the adjoint method

    SciTech Connect

    Waelbroeck, C.; Louis, J.F.

    1995-02-20

    A model of net primary production (NPP), decomposition, and nitrogen cycling in tundra ecosystems has been developed. The adjoint technique is used to study the sensitivity of the computed annual net CO{sub 2} flux to perturbations in initial conditions, climatic inputs, and model`s main parameters describing current seasonal CO{sub 2} exchange in wet sedge tundra at Barrow, Alaska. The results show that net CO{sub 2} flux is more sensitive to decomposition parameters than to NPP parameters. This underlines the fact that in nutrient-limited ecosystems, decomposition drives net CO{sub 2} exchange by controlling mineralization of main nutrients. The results also indicate that the short-term (1 year) response of wet sedge tundra to CO{sub 2}-induced warming is a significant increase in CO{sub 2} emission, creating a positive feedback to atmospheric CO{sub 2} accumulation. However, a cloudiness increase during the same year can severely alter this response and lead to either a slight decrease or a strong increase in emitted CO{sub 2}, depending on its exact timing. These results demonstrate that the adjoint method is well suited to study systems encountering regime changes, as a single run of the adjoint model provides sensitivities of the net CO{sub 2} flux to perturbations in all parameters and variables at any time of the year. Moreover, it is shown that large errors due to the presence of thresholds can be avoided by first delimiting the range of applicability of the adjoint results. 38 refs., 10 figs., 7 tabs.

  17. [Diagnosis of liver diseases by classification of laboratory signal factor pattern findings with the Mahalanobis·Taguchi Adjoint method].

    PubMed

    Nakajima, Hisato; Yano, Kouya; Uetake, Shinichirou; Takagi, Ichiro

    2012-02-01

    There are many autoimmune liver diseases in which diagnosis is difficult so that overlap is accepted, and this negatively affects treatment. The initial diagnosis is therefore important for later treatment and convalescence. We distinguished autoimmune cholangitis, autoimmune hepatitis and primary biliary cirrhosis by the Mahalanobis·Taguchi Adjoint (MTA) method in the Mahalanobis·Taguchi system and analyzed the pattern of factor effects by the MTA method. As a result, the characteristic factor effect pattern of each disease was classified, enabling the qualitative evaluation of cases including overlapping cases which were difficult to diagnose.

  18. Spectral-Element Simulations of Wave Propagation in Porous Media: Finite-Frequency Sensitivity Kernels Based Upon Adjoint Methods

    NASA Astrophysics Data System (ADS)

    Morency, C.; Tromp, J.

    2008-12-01

    successfully performed. We present finite-frequency sensitivity kernels for wave propagation in porous media based upon adjoint methods. We first show that the adjoint equations in porous media are similar to the regular Biot equations upon defining an appropriate adjoint source. Then we present finite-frequency kernels for seismic phases in porous media (e.g., fast P, slow P, and S). These kernels illustrate the sensitivity of seismic observables to structural parameters and form the basis of tomographic inversions. Finally, we show an application of this imaging technique related to the detection of buried landmines and unexploded ordnance (UXO) in porous environments.

  19. A finite-volume Eulerian-Lagrangian localized adjoint method for solution of the advection-dispersion equation

    USGS Publications Warehouse

    Healy, R.W.; Russell, T.F.

    1993-01-01

    Test results demonstrate that the finite-volume Eulerian-Lagrangian localized adjoint method (FVELLAM) outperforms standard finite-difference methods for solute transport problems that are dominated by advection. FVELLAM systematically conserves mass globally with all types of boundary conditions. Integrated finite differences, instead of finite elements, are used to approximate the governing equation. This approach, in conjunction with a forward tracking scheme, greatly facilitates mass conservation. The mass storage integral is numerically evaluated at the current time level, and quadrature points are then tracked forward in time to the next level. Forward tracking permits straightforward treatment of inflow boundaries, thus avoiding the inherent problem in backtracking of characteristic lines intersecting inflow boundaries. FVELLAM extends previous results by obtaining mass conservation locally on Lagrangian space-time elements. -from Authors

  20. Adjoint Method and Predictive Control for 1-D Flow in NASA Ames 11-Foot Transonic Wind Tunnel

    NASA Technical Reports Server (NTRS)

    Nguyen, Nhan; Ardema, Mark

    2006-01-01

    This paper describes a modeling method and a new optimal control approach to investigate a Mach number control problem for the NASA Ames 11-Foot Transonic Wind Tunnel. The flow in the wind tunnel is modeled by the 1-D unsteady Euler equations whose boundary conditions prescribe a controlling action by a compressor. The boundary control inputs to the compressor are in turn controlled by a drive motor system and an inlet guide vane system whose dynamics are modeled by ordinary differential equations. The resulting Euler equations are thus coupled to the ordinary differential equations via the boundary conditions. Optimality conditions are established by an adjoint method and are used to develop a model predictive linear-quadratic optimal control for regulating the Mach number due to a test model disturbance during a continuous pitch

  1. Numerical study on spatially varying bottom friction coefficient of a 2D tidal model with adjoint method

    NASA Astrophysics Data System (ADS)

    Lu, Xianqing; Zhang, Jicai

    2006-10-01

    Based on the simulation of M2 tide in the Bohai Sea, the Yellow Sea and the East China Sea, TOPEX/Poseidon altimeter data are assimilated into a 2D tidal model to study the spatially varying bottom friction coefficient (BFC) by using the adjoint method. In this study, the BFC at some grid points are selected as the independent BFC, while the BFC at other grid points can be obtained through linear interpolation with the independent BFC. Two strategies for selecting the independent BFC are discussed. In the first strategy, one independent BFC is uniformly selected from each 1°×1° area. In the second one, the independent BFC are selected based on the spatial distribution of water depth. Twin and practical experiments are carried out to compare the two strategies. In the twin experiments, the adjoint method has a strong ability of inverting the prescribed BFC distributions combined with the spatially varying BFC. In the practical experiments, reasonable simulation results can be obtained by optimizing the spatially varying independent BFC. In both twin and practical experiments, the simulation results with the second strategy are better than those with the first one. The BFC distribution obtained from the practical experiment indicates that the BFC in shallow water are larger than those in deep water in the Bohai Sea, the North Yellow Sea, the South Yellow Sea and the East China Sea individually. However, the BFC in the East China Sea are larger than those in the other areas perhaps because of the large difference of water depth or bottom roughness. The sensitivity analysis indicates that the model results are more sensitive to the independent BFC near the land.

  2. Towards magnetic sounding of the Earth's core by an adjoint method

    NASA Astrophysics Data System (ADS)

    Li, K.; Jackson, A.; Livermore, P. W.

    2013-12-01

    Earth's magnetic field is generated and sustained by the so called geodynamo system in the core. Measurements of the geomagnetic field taken at the surface, downwards continued through the electrically insulating mantle to the core-mantle boundary (CMB), provide important constraints on the time evolution of the velocity, magnetic field and temperature anomaly in the fluid outer core. The aim of any study in data assimilation applied to the Earth's core is to produce a time-dependent model consistent with these observations [1]. Snapshots of these ``tuned" models provide a window through which the inner workings of the Earth's core, usually hidden from view, can be probed. We apply a variational data assimilation framework to an inertia-free magnetohydrodynamic system (MHD) [2]. Such a model is close to magnetostrophic balance [3], to which we have added viscosity to the dominant forces of Coriolis, pressure, Lorentz and buoyancy, believed to be a good approximation of the Earth's dynamo in the convective time scale. We chose to study the MHD system driven by a static temperature anomaly to mimic the actual inner working of Earth's dynamo system, avoiding at this stage the further complication of solving for the time dependent temperature field. At the heart of the models is a time-dependent magnetic field to which the core-flow is enslaved. In previous work we laid the foundation of the adjoint methodology, applied to a subset of the full equations [4]. As an intermediate step towards our ultimate vision of applying the techniques to a fully dynamic mode of the Earth's core tuned to geomagnetic observations, we present the intermediate step of applying the adjoint technique to the inertia-free Navier-Stokes equation in continuous form. We use synthetic observations derived from evolving a geophysically-reasonable magnetic field profile as the initial condition of our MHD system. Based on our study, we also propose several different strategies for accurately

  3. Towards magnetic sounding of the Earth's core by an adjoint method

    NASA Astrophysics Data System (ADS)

    Li, K.; Jackson, A.; Livermore, P. W.

    2012-12-01

    Earth's magnetic field is generated and sustained by the so called geodynamo system in the core. Measurements of the geomagnetic field taken at the surface, downwards continued through the electrically insulating mantle to the core-mantle boundary (CMB), provide important constraints on the time evolution of the velocity, magnetic field and temperature anomaly in the fluid outer core. The aim of any study in data assimilation applied to the Earth's core is to produce a time-dependent model consistent with these observations [1]. Snapshots of these ``tuned" models provide a window through which the inner workings of the Earth's core, usually hidden from view, can be probed. We apply a variational data assimilation framework to an inertia-free magnetohydrodynamic system (MHD) [2]. Such a model is close to magnetostrophic balance [4], to which we have added viscosity to the dominant forces of Coriolis, pressure, Lorentz and buoyancy, believed to be a good approximation of the Earth's dynamo. As a starting point, we have chosen to neglect the buoyancy force, this being another unknown and, at this stage, an unnecessary complication. At the heart of the models is a time-dependent magnetic field which is interacting with the core flow (itself slaved to the magnetic field). Based on the methodology developed in Li et al. (2011) [3], we show further developments in which we apply the adjoint technique to our version of the Navier-Stokes equation in continuous form. In this talk, we present the initial results using perfect synthetic data without any observation error, performing closed-loop tests to demonstrate the ability of our model for retrieving the 3D structure of the velocity and the magnetic fields at the same time.

  4. Solution of the advection-dispersion equation by a finite-volume eulerian-lagrangian local adjoint method

    USGS Publications Warehouse

    Healy, R.W.; Russell, T.F.

    1992-01-01

    A finite-volume Eulerian-Lagrangian local adjoint method for solution of the advection-dispersion equation is developed and discussed. The method is mass conservative and can solve advection-dominated ground-water solute-transport problems accurately and efficiently. An integrated finite-difference approach is used in the method. A key component of the method is that the integral representing the mass-storage term is evaluated numerically at the current time level. Integration points, and the mass associated with these points, are then forward tracked up to the next time level. The number of integration points required to reach a specified level of accuracy is problem dependent and increases as the sharpness of the simulated solute front increases. Integration points are generally equally spaced within each grid cell. For problems involving variable coefficients it has been found to be advantageous to include additional integration points at strategic locations in each well. These locations are determined by backtracking. Forward tracking of boundary fluxes by the method alleviates problems that are encountered in the backtracking approaches of most characteristic methods. A test problem is used to illustrate that the new method offers substantial advantages over other numerical methods for a wide range of problems.

  5. Double-Difference Adjoint Tomography

    NASA Astrophysics Data System (ADS)

    Yuan, Yanhua O.; Simons, Frederik J.; Tromp, Jeroen

    2016-04-01

    We introduce a double-difference method for the inversion of seismic wavespeed structure by adjoint tomography. Differences between seismic observations and model-based predictions at individual stations may arise from factors other than structural heterogeneity, such as errors in the assumed source-time function, inaccurate timings, and systematic uncertainties. To alleviate the corresponding nonuniqueness in the inverse problem, we construct differential measurements between stations, thereby largely canceling out the source signature and systematic errors. We minimize the discrepancy between observations and simulations in terms of differential measurements made on station pairs. We show how to implement the double-difference concept in adjoint tomography, both theoretically and in practice. We compare the sensitivities of absolute and differential measurements. The former provide absolute information on structure along the ray paths between stations and sources, whereas the latter explain relative (and thus higher-resolution) structural variations in areas close to the stations. Whereas in conventional tomography, a measurement made on a single earthquake-station pair provides very limited structural information, in double-difference tomography, one earthquake can actually resolve significant details of the structure. The double-difference methodology can be incorporated into the usual adjoint tomography workflow by simply pairing up all conventional measurements; the computational cost of the necessary adjoint simulations is largely unaffected. Rather than adding to the computational burden, the inversion of double-difference measurements merely modifies the construction of the adjoint sources for data assimilation.

  6. Sonic Boom Mitigation Through Aircraft Design and Adjoint Methodology

    NASA Technical Reports Server (NTRS)

    Rallabhandi, Siriam K.; Diskin, Boris; Nielsen, Eric J.

    2012-01-01

    This paper presents a novel approach to design of the supersonic aircraft outer mold line (OML) by optimizing the A-weighted loudness of sonic boom signature predicted on the ground. The optimization process uses the sensitivity information obtained by coupling the discrete adjoint formulations for the augmented Burgers Equation and Computational Fluid Dynamics (CFD) equations. This coupled formulation links the loudness of the ground boom signature to the aircraft geometry thus allowing efficient shape optimization for the purpose of minimizing the impact of loudness. The accuracy of the adjoint-based sensitivities is verified against sensitivities obtained using an independent complex-variable approach. The adjoint based optimization methodology is applied to a configuration previously optimized using alternative state of the art optimization methods and produces additional loudness reduction. The results of the optimizations are reported and discussed.

  7. A family of Eulerian-Lagrangian localized adjoint methods for multi-dimensional advection-reaction equations

    SciTech Connect

    Wang, H.; Man, S.; Ewing, R.E.; Qin, G.; Lyons, S.L.; Al-Lawatia, M.

    1999-06-10

    Many difficult problems arise in the numerical simulation of fluid flow processes within porous media in petroleum reservoir simulation and in subsurface contaminant transport and remediation. The authors develop a family of Eulerian-Lagrangian localized adjoint methods for the solution of the initial-boundary value problems for first-order advection-reaction equations on general multi-dimensional domains. Different tracking algorithms, including the Euler and Runge-Kutta algorithms, are used. The derived schemes, which are full mass conservative, naturally incorporate inflow boundary conditions into their formulations and do not need any artificial outflow boundary conditions. Moreover, they have regularly structured, well-conditioned, symmetric, and positive-definite coefficient matrices, which can be efficiently solved by the conjugate gradient method in an optimal order number of iterations without any preconditioning needed. Numerical results are presented to compare the performance of the ELLAM schemes with many well studied and widely used methods, including the upwind finite difference method, the Galerkin and the Petrov-Galerkin finite element methods with backward-Euler or Crank-Nicolson temporal discretization, the streamline diffusion finite element methods, the monotonic upstream-centered scheme for conservation laws (MUSCL), and the Minmod scheme.

  8. Adjoint Error Estimation for Linear Advection

    SciTech Connect

    Connors, J M; Banks, J W; Hittinger, J A; Woodward, C S

    2011-03-30

    An a posteriori error formula is described when a statistical measurement of the solution to a hyperbolic conservation law in 1D is estimated by finite volume approximations. This is accomplished using adjoint error estimation. In contrast to previously studied methods, the adjoint problem is divorced from the finite volume method used to approximate the forward solution variables. An exact error formula and computable error estimate are derived based on an abstractly defined approximation of the adjoint solution. This framework allows the error to be computed to an arbitrary accuracy given a sufficiently well resolved approximation of the adjoint solution. The accuracy of the computable error estimate provably satisfies an a priori error bound for sufficiently smooth solutions of the forward and adjoint problems. The theory does not currently account for discontinuities. Computational examples are provided that show support of the theory for smooth solutions. The application to problems with discontinuities is also investigated computationally.

  9. A three-dimensional finite-volume Eulerian-Lagrangian Localized Adjoint Method (ELLAM) for solute-transport modeling

    USGS Publications Warehouse

    Heberton, C.I.; Russell, T.F.; Konikow, L.F.; Hornberger, G.Z.

    2000-01-01

    This report documents the U.S. Geological Survey Eulerian-Lagrangian Localized Adjoint Method (ELLAM) algorithm that solves an integral form of the solute-transport equation, incorporating an implicit-in-time difference approximation for the dispersive and sink terms. Like the algorithm in the original version of the U.S. Geological Survey MOC3D transport model, ELLAM uses a method of characteristics approach to solve the transport equation on the basis of the velocity field. The ELLAM algorithm, however, is based on an integral formulation of conservation of mass and uses appropriate numerical techniques to obtain global conservation of mass. The implicit procedure eliminates several stability criteria required for an explicit formulation. Consequently, ELLAM allows large transport time increments to be used. ELLAM can produce qualitatively good results using a small number of transport time steps. A description of the ELLAM numerical method, the data-input requirements and output options, and the results of simulator testing and evaluation are presented. The ELLAM algorithm was evaluated for the same set of problems used to test and evaluate Version 1 and Version 2 of MOC3D. These test results indicate that ELLAM offers a viable alternative to the explicit and implicit solvers in MOC3D. Its use is desirable when mass balance is imperative or a fast, qualitative model result is needed. Although accurate solutions can be generated using ELLAM, its efficiency relative to the two previously documented solution algorithms is problem dependent.

  10. Optimization of the Direct Discrete Method Using the Solution of the Adjoint Equation and its Application in the Multi-Group Neutron Diffusion Equation

    SciTech Connect

    Ayyoubzadeh, Seyed Mohsen; Vosoughi, Naser

    2011-09-14

    Obtaining the set of algebraic equations that directly correspond to a physical phenomenon has been viable in the recent direct discrete method (DDM). Although this method may find its roots in physical and geometrical considerations, there are still some degrees of freedom that one may suspect optimize-able. Here we have used the information embedded in the corresponding adjoint equation to form a local functional, which in turn by its minimization, yield suitable dual mesh positioning.

  11. The Adjoint Method for The Optimization of Brachytherapy and Radiotherapy Patient Treatment Planning Procedures Using Monte Carlo Calculations

    SciTech Connect

    D.L. Henderson; S. Yoo; M. Kowalok; T.R. Mackie; B.R. Thomadsen

    2001-10-30

    The goal of this project is to investigate the use of the adjoint method, commonly used in the reactor physics community, for the optimization of radiation therapy patient treatment plans. Two different types of radiation therapy are being examined, interstitial brachytherapy and radiotherapy. In brachytherapy radioactive sources are surgically implanted within the diseased organ such as the prostate to treat the cancerous tissue. With radiotherapy, the x-ray source is usually located at a distance of about 1-metere from the patient and focused on the treatment area. For brachytherapy the optimization phase of the treatment plan consists of determining the optimal placement of the radioactive sources, which delivers the prescribed dose to the disease tissue while simultaneously sparing (reducing) the dose to sensitive tissue and organs. For external beam radiation therapy the optimization phase of the treatment plan consists of determining the optimal direction and intensity of beam, which provides complete coverage of the tumor region with the prescribed dose while simultaneously avoiding sensitive tissue areas. For both therapy methods, the optimal treatment plan is one in which the diseased tissue has been treated with the prescribed dose and dose to the sensitive tissue and organs has been kept to a minimum.

  12. Global approach for transient shear wave inversion based on the adjoint method: a comprehensive 2D simulation study.

    PubMed

    Arnal, B; Pinton, G; Garapon, P; Pernot, M; Fink, M; Tanter, M

    2013-10-01

    Shear wave imaging (SWI) maps soft tissue elasticity by measuring shear wave propagation with ultrafast ultrasound acquisitions (10 000 frames s(-1)). This spatiotemporal data can be used as an input for an inverse problem that determines a shear modulus map. Common inversion methods are local: the shear modulus at each point is calculated based on the values of its neighbour (e.g. time-of-flight, wave equation inversion). However, these approaches are sensitive to the information loss such as noise or the lack of the backscattered signal. In this paper, we evaluate the benefits of a global approach for elasticity inversion using a least-squares formulation, which is derived from full waveform inversion in geophysics known as the adjoint method. We simulate an acoustic waveform in a medium with a soft and a hard lesion. For this initial application, full elastic propagation and viscosity are ignored. We demonstrate that the reconstruction of the shear modulus map is robust with a non-uniform background or in the presence of noise with regularization. Compared to regular local inversions, the global approach leads to an increase of contrast (∼+3 dB) and a decrease of the quantification error (∼+2%). We demonstrate that the inversion is reliable in the case when there is no signal measured within the inclusions like hypoechoic lesions which could have an impact on medical diagnosis.

  13. AN EULERIAN-LAGRANGIAN LOCALIZED ADJOINT METHOD FOR THE ADVECTION-DIFFUSION EQUATION

    EPA Science Inventory

    Many numerical methods use characteristic analysis to accommodate the advective component of transport. Such characteristic methods include Eulerian-Lagrangian methods (ELM), modified method of characteristics (MMOC), and operator splitting methods. A generalization of characteri...

  14. Adjoint-Based Algorithms for Adaptation and Design Optimizations on Unstructured Grids

    NASA Technical Reports Server (NTRS)

    Nielsen, Eric J.

    2006-01-01

    Schemes based on discrete adjoint algorithms present several exciting opportunities for significantly advancing the current state of the art in computational fluid dynamics. Such methods provide an extremely efficient means for obtaining discretely consistent sensitivity information for hundreds of design variables, opening the door to rigorous, automated design optimization of complex aerospace configuration using the Navier-Stokes equation. Moreover, the discrete adjoint formulation provides a mathematically rigorous foundation for mesh adaptation and systematic reduction of spatial discretization error. Error estimates are also an inherent by-product of an adjoint-based approach, valuable information that is virtually non-existent in today's large-scale CFD simulations. An overview of the adjoint-based algorithm work at NASA Langley Research Center is presented, with examples demonstrating the potential impact on complex computational problems related to design optimization as well as mesh adaptation.

  15. Double-difference Adjoint Tomography

    NASA Astrophysics Data System (ADS)

    Yuan, Y. O.; Simons, F. J.; Tromp, J.

    2015-12-01

    We introduce the "double-difference" method, hugely popular in source inversion, in adjoint tomography. Differences between seismic observations and simulations may be explained in terms of many factors besides structural heterogeneity, e.g., errors in the source-time function, inaccurate timing, and systematic uncertainties. To alleviate nonuniqueness in the inverse problem, we make a differential measurement between stations, which largely cancels out the source signature and systematic errors. We seek to minimize the difference between differential measurements of observations and simulations at distinct stations. We show how to implement the double-difference concept in adjoint tomography, both theoretically and in practice. In contrast to conventional inversions aiming to maximize absolute agreement between observations and simulations, by differencing pairs of measurements at distinct locations, we obtain gradients of the new differential misfit function with respect to structural perturbations which are relatively insensitive to an incorrect source signature or timing errors. Furthermore, we analyze sensitivities of absolute and differential measurements. The former provide absolute information on structure along the ray paths between stations and sources, whereas the latter explain relative (and thus high-resolution) structural variations in areas close to the stations. In conventional tomography, one earthquake provides very limited structural resolution, as reflected in a misfit gradient consisting of "streaks" between the stations and the source. In double-difference tomography, one earthquake can actually resolve significant details of the structure, i.e., the double-differences provide a hugely powerful constraint on structural variations. Algorithmically, we incorporate the double-difference concept into the conventional adjoint tomography workflow by simply pairing up all regular measurements. Thus, the computational cost of the related adjoint

  16. Global Adjoint Tomography

    NASA Astrophysics Data System (ADS)

    Bozdag, Ebru; Lefebvre, Matthieu; Lei, Wenjie; Peter, Daniel; Smith, James; Komatitsch, Dimitri; Tromp, Jeroen

    2015-04-01

    We will present our initial results of global adjoint tomography based on 3D seismic wave simulations which is one of the most challenging examples in seismology in terms of intense computational requirements and vast amount of high-quality seismic data that can potentially be assimilated in inversions. Using a spectral-element method, we incorporate full 3D wave propagation in seismic tomography by running synthetic seismograms and adjoint simulations to compute exact sensitivity kernels in realistic 3D background models. We run our global simulations on the Oak Ridge National Laboratory's Cray XK7 "Titan" system taking advantage of the GPU version of the SPECFEM3D_GLOBE package. We have started iterations with initially selected 253 earthquakes within the magnitude range of 5.5 < Mw < 7.0 and numerical simulations having resolution down to ~27 s to invert for a transversely isotropic crust and mantle model using a non-linear conjugate gradient algorithm. The measurements are currently based on frequency-dependent traveltime misfits. We use both minor- and major-arc body and surface waves by running 200 min simulations where inversions are performed with more than 2.6 million measurements. Our initial results after 12 iterations already indicate several prominent features such as enhanced slab (e.g., Hellenic, Japan, Bismarck, Sandwich), plume/hotspot (e.g., the Pacific superplume, Caroline, Yellowstone, Hawaii) images, etc. To improve the resolution and ray coverage, particularly in the lower mantle, our aim is to increase the resolution of numerical simulations first going down to ~17 s and then to ~9 s to incorporate high-frequency body waves in inversions. While keeping track of the progress and illumination of features in our models with a limited data set, we work towards to assimilate all available data in inversions from all seismic networks and earthquakes in the global CMT catalogue.

  17. Comparison of the adjoint and adjoint-free 4dVar assimilation of the hydrographic and velocity observations in the Adriatic Sea

    NASA Astrophysics Data System (ADS)

    Yaremchuk, Max; Martin, Paul; Koch, Andrey; Beattie, Christopher

    2016-01-01

    Performance of the adjoint and adjoint-free 4-dimensional variational (4dVar) data assimilation techniques is compared in application to the hydrographic surveys and velocity observations collected in the Adriatic Sea in 2006. Assimilating the data into the Navy Coastal Ocean Model (NCOM) has shown that both methods deliver similar reduction of the cost function and demonstrate comparable forecast skill at approximately the same computational expense. The obtained optimal states were, however, significantly different in terms of distance from the background state: application of the adjoint method resulted in a 30-40% larger departure, mostly due to the excessive level of ageostrophic motions in the southern basin of the Sea that was not covered by observations.

  18. Adjoint Methods for Adjusting Three-Dimensional Atmosphere and Surface Properties to Fit Multi-Angle Multi-Pixel Polarimetric Measurements

    NASA Technical Reports Server (NTRS)

    Martin, William G.; Cairns, Brian; Bal, Guillaume

    2014-01-01

    This paper derives an efficient procedure for using the three-dimensional (3D) vector radiative transfer equation (VRTE) to adjust atmosphere and surface properties and improve their fit with multi-angle/multi-pixel radiometric and polarimetric measurements of scattered sunlight. The proposed adjoint method uses the 3D VRTE to compute the measurement misfit function and the adjoint 3D VRTE to compute its gradient with respect to all unknown parameters. In the remote sensing problems of interest, the scalar-valued misfit function quantifies agreement with data as a function of atmosphere and surface properties, and its gradient guides the search through this parameter space. Remote sensing of the atmosphere and surface in a three-dimensional region may require thousands of unknown parameters and millions of data points. Many approaches would require calls to the 3D VRTE solver in proportion to the number of unknown parameters or measurements. To avoid this issue of scale, we focus on computing the gradient of the misfit function as an alternative to the Jacobian of the measurement operator. The resulting adjoint method provides a way to adjust 3D atmosphere and surface properties with only two calls to the 3D VRTE solver for each spectral channel, regardless of the number of retrieval parameters, measurement view angles or pixels. This gives a procedure for adjusting atmosphere and surface parameters that will scale to the large problems of 3D remote sensing. For certain types of multi-angle/multi-pixel polarimetric measurements, this encourages the development of a new class of three-dimensional retrieval algorithms with more flexible parametrizations of spatial heterogeneity, less reliance on data screening procedures, and improved coverage in terms of the resolved physical processes in the Earth?s atmosphere.

  19. Towards Global Adjoint Tomography

    NASA Astrophysics Data System (ADS)

    Bozdag, E.; Zhu, H.; Peter, D. B.; Tromp, J.

    2012-12-01

    Seismic tomography is at a stage where we can harness entire seismograms using the opportunities offered by advances in numerical wave propagation solvers and high-performance computing. Adjoint methods provide an efficient way for incorporating full nonlinearity of wave propagation and 3D Fréchet kernels in iterative seismic inversions which have so far given promising results at continental and regional scales. Our goal is to take adjoint tomography forward to image the entire planet. Using an iterative conjugate gradient scheme, we initially set the aim to obtain a global crustal and mantle model with confined transverse isotropy in the upper mantle. We have started with around 255 global CMT events having moment magnitudes between 5.8 and 7, and used GSN stations as well as some local networks such as USArray, European stations etc. Prior to the structure inversion, we reinvert global CMT solutions by computing Green functions in our 3D reference model to take into account effects of crustal variations on source parameters. Using the advantages of numerical simulations, our strategy is to invert crustal and mantle structure together to avoid any bias introduced into upper-mantle images due to "crustal corrections", which are commonly used in classical tomography. 3D simulations dramatically increase the usable amount of data so that, with the current earthquake-station setup, we perform each iteration with more than two million measurements. Multi-resolution smoothing based on ray density is applied to the gradient to better deal with the imperfect source-station distribution on the globe and extract more information underneath regions with dense ray coverage and vice versa. Similar to frequency domain approach, we reduce nonlinearities by starting from long periods and gradually increase the frequency content of data after successive model updates. To simplify the problem, we primarily focus on the elastic structure and therefore our measurements are based on

  20. Improved Adjoint-Operator Learning For A Neural Network

    NASA Technical Reports Server (NTRS)

    Toomarian, Nikzad; Barhen, Jacob

    1995-01-01

    Improved method of adjoint-operator learning reduces amount of computation and associated computational memory needed to make electronic neural network learn temporally varying pattern (e.g., to recognize moving object in image) in real time. Method extension of method described in "Adjoint-Operator Learning for a Neural Network" (NPO-18352).

  1. Adjoint affine fusion and tadpoles

    NASA Astrophysics Data System (ADS)

    Urichuk, Andrew; Walton, Mark A.

    2016-06-01

    We study affine fusion with the adjoint representation. For simple Lie algebras, elementary and universal formulas determine the decomposition of a tensor product of an integrable highest-weight representation with the adjoint representation. Using the (refined) affine depth rule, we prove that equally striking results apply to adjoint affine fusion. For diagonal fusion, a coefficient equals the number of nonzero Dynkin labels of the relevant affine highest weight, minus 1. A nice lattice-polytope interpretation follows and allows the straightforward calculation of the genus-1 1-point adjoint Verlinde dimension, the adjoint affine fusion tadpole. Explicit formulas, (piecewise) polynomial in the level, are written for the adjoint tadpoles of all classical Lie algebras. We show that off-diagonal adjoint affine fusion is obtained from the corresponding tensor product by simply dropping non-dominant representations.

  2. Double-difference adjoint seismic tomography

    NASA Astrophysics Data System (ADS)

    Yuan, Yanhua O.; Simons, Frederik J.; Tromp, Jeroen

    2016-09-01

    We introduce a `double-difference' method for the inversion for seismic wave speed structure based on adjoint tomography. Differences between seismic observations and model predictions at individual stations may arise from factors other than structural heterogeneity, such as errors in the assumed source-time function, inaccurate timings and systematic uncertainties. To alleviate the corresponding non-uniqueness in the inverse problem, we construct differential measurements between stations, thereby reducing the influence of the source signature and systematic errors. We minimize the discrepancy between observations and simulations in terms of the differential measurements made on station pairs. We show how to implement the double-difference concept in adjoint tomography, both theoretically and practically. We compare the sensitivities of absolute and differential measurements. The former provide absolute information on structure along the ray paths between stations and sources, whereas the latter explain relative (and thus higher resolution) structural variations in areas close to the stations. Whereas in conventional tomography a measurement made on a single earthquake-station pair provides very limited structural information, in double-difference tomography one earthquake can actually resolve significant details of the structure. The double-difference methodology can be incorporated into the usual adjoint tomography workflow by simply pairing up all conventional measurements; the computational cost of the necessary adjoint simulations is largely unaffected. Rather than adding to the computational burden, the inversion of double-difference measurements merely modifies the construction of the adjoint sources for data assimilation.

  3. Double-difference adjoint seismic tomography

    NASA Astrophysics Data System (ADS)

    Yuan, Yanhua O.; Simons, Frederik J.; Tromp, Jeroen

    2016-06-01

    We introduce a `double-difference' method for the inversion for seismic wavespeed structure based on adjoint tomography. Differences between seismic observations and model predictions at individual stations may arise from factors other than structural heterogeneity, such as errors in the assumed source-time function, inaccurate timings, and systematic uncertainties. To alleviate the corresponding nonuniqueness in the inverse problem, we construct differential measurements between stations, thereby reducing the influence of the source signature and systematic errors. We minimize the discrepancy between observations and simulations in terms of the differential measurements made on station pairs. We show how to implement the double-difference concept in adjoint tomography, both theoretically and in practice. We compare the sensitivities of absolute and differential measurements. The former provide absolute information on structure along the ray paths between stations and sources, whereas the latter explain relative (and thus higher-resolution) structural variations in areas close to the stations. Whereas in conventional tomography a measurement made on a single earthquake-station pair provides very limited structural information, in double-difference tomography one earthquake can actually resolve significant details of the structure. The double-difference methodology can be incorporated into the usual adjoint tomography workflow by simply pairing up all conventional measurements; the computational cost of the necessary adjoint simulations is largely unaffected. Rather than adding to the computational burden, the inversion of double-difference measurements merely modifies the construction of the adjoint sources for data assimilation.

  4. Nonlinear self-adjointness through differential substitutions

    NASA Astrophysics Data System (ADS)

    Gandarias, M. L.

    2014-10-01

    It is known (Ibragimov, 2011; Galiakberova and Ibragimov, 2013) [14,18] that the property of nonlinear self-adjointness allows to associate conservation laws of the equations under study, with their symmetries. In this paper we show that, even when the equation is nonlinearly self-adjoint with a non differential substitution, finding the explicit form of the differential substitution can provide new conservation laws associated to its symmetries. By using the general theorem on conservation laws (Ibragimov, 2007) [11] and the property of nonlinear self-adjointness we find some new conservation laws for the modified Harry-Dym equation. By using a differential substitution we construct a conservation law for the Harry-Dym equation, which has not been derived before using Ibragimov method.

  5. The compressible adjoint equations in geodynamics: equations and numerical assessment

    NASA Astrophysics Data System (ADS)

    Ghelichkhan, Siavash; Bunge, Hans-Peter

    2016-04-01

    The adjoint method is a powerful means to obtain gradient information in a mantle convection model relative to past flow structure. While the adjoint equations in geodynamics have been derived for the conservation equations of mantle flow in their incompressible form, the applicability of this approximation to Earth is limited, because density increases by almost a factor of two from the surface to the Core Mantle Boundary. Here we introduce the compressible adjoint equations for the conservation equations in the anelastic-liquid approximation. Our derivation applies an operator formulation in Hilbert spaces, to connect to recent work in seismology (Fichtner et al (2006)) and geodynamics (Horbach et al (2014)), where the approach was used to derive the adjoint equations for the wave equation and incompressible mantle flow. We present numerical tests of the newly derived equations based on twin experiments, focusing on three simulations. A first, termed Compressible, assumes the compressible forward and adjoint equations, and represents the consistent means of including compressibility effects. A second, termed Mixed, applies the compressible forward equation, but ignores compressibility effects in the adjoint equations, where the incompressible equations are used instead. A third simulation, termed Incompressible, neglects compressibility effects entirely in the forward and adjoint equations relative to the reference twin. The compressible and mixed formulations successfully restore earlier mantle flow structure, while the incompressible formulation yields noticeable artifacts. Our results suggest the use of a compressible formulation, when applying the adjoint method to seismically derived mantle heterogeneity structure.

  6. ADGEN: ADjoint GENerator for computer models

    SciTech Connect

    Worley, B.A.; Pin, F.G.; Horwedel, J.E.; Oblow, E.M.

    1989-05-01

    This paper presents the development of a FORTRAN compiler and an associated supporting software library called ADGEN. ADGEN reads FORTRAN models as input and produces and enhanced version of the input model. The enhanced version reproduces the original model calculations but also has the capability to calculate derivatives of model results of interest with respect to any and all of the model data and input parameters. The method for calculating the derivatives and sensitivities is the adjoint method. Partial derivatives are calculated analytically using computer calculus and saved as elements of an adjoint matrix on direct assess storage. The total derivatives are calculated by solving an appropriate adjoint equation. ADGEN is applied to a major computer model of interest to the Low-Level Waste Community, the PRESTO-II model. PRESTO-II sample problem results reveal that ADGEN correctly calculates derivatives of response of interest with respect to 300 parameters. The execution time to create the adjoint matrix is a factor of 45 times the execution time of the reference sample problem. Once this matrix is determined, the derivatives with respect to 3000 parameters are calculated in a factor of 6.8 that of the reference model for each response of interest. For a single 3000 for determining these derivatives by parameter perturbations. The automation of the implementation of the adjoint technique for calculating derivatives and sensitivities eliminates the costly and manpower-intensive task of direct hand-implementation by reprogramming and thus makes the powerful adjoint technique more amenable for use in sensitivity analysis of existing models. 20 refs., 1 fig., 5 tabs.

  7. Adjoint Sensitivity Analysis of a Coupled Groundwater-Surface Water Model

    NASA Astrophysics Data System (ADS)

    Kelley, V. A.

    2013-12-01

    Derivation of the exact equations of Adjoint Sensitivity Analysis for a coupled Groundwater-Surface water model is presented here, with reference to the Stream package in MODFLOW-2005. MODFLOW-2005 offers two distinct packages to simulate river boundary conditions in an aquifer model. They are the RIV (RIVer) Package and the STR (STReam) Package. The STR package simulates a coupled Groundwater and Surface Water flow model. As a result of coupling between the Groundwater and the Surface Water flows, the flows to/from the aquifer depend not just on the river stage and aquifer head at that location (as would happen in the RIV package); but on the river stages and aquifer heads at all upstream locations, in the complex network of streams with all its distributaries and diversions. This requires a substantial modification of the adjoint state equations (not required in RIV Package). The necessary equations for the STR Package have now been developed and implemented the MODFLOW-ADJOINT Code. The exact STR Adjoint code has been validated by comparing with the results from the parameter perturbation method, for the case of San Pedro Model (USGS) and Northern Arizona Regional Aquifer Model (USGS). When the RIV package is used for the same models, the sensitivity analysis results are incorrect for some nodes, indicating the advantage of using the exact methods of the STR Package in MODFLOW-Adjoint code. This exact analysis has been used for deriving the capture functions in the management of groundwater, subject to the constraints on the depletion of surface water supplies. Capture maps are used for optimal location of the pumping wells, their rates of withdrawals, and their timing. Because of the immense savings in computational times, with this Adjoint strategy, it is feasible to embed the groundwater management problem in a stochastic framework (probabilistic approach) to address the uncertainties in the groundwater model.

  8. An Adjoint-based Method for the Inversion of the Juno and Cassini Gravity Measurements into Wind Fields

    NASA Astrophysics Data System (ADS)

    Galanti, Eli; Kaspi, Yohai

    2016-04-01

    During 2016-17, the Juno and Cassini spacecraft will both perform close eccentric orbits of Jupiter and Saturn, respectively, obtaining high-precision gravity measurements for these planets. These data will be used to estimate the depth of the observed surface flows on these planets. All models to date, relating the winds to the gravity field, have been in the forward direction, thus only allowing the calculation of the gravity field from given wind models. However, there is a need to do the inverse problem since the new observations will be of the gravity field. Here, an inverse dynamical model is developed to relate the expected measurable gravity field, to perturbations of the density and wind fields, and therefore to the observed cloud-level winds. In order to invert the gravity field into the 3D circulation, an adjoint model is constructed for the dynamical model, thus allowing backward integration. This tool is used for the examination of various scenarios, simulating cases in which the depth of the wind depends on latitude. We show that it is possible to use the gravity measurements to derive the depth of the winds, both on Jupiter and Saturn, also taking into account measurement errors. Calculating the solution uncertainties, we show that the wind depth can be determined more precisely in the low-to-mid-latitudes. In addition, the gravitational moments are found to be particularly sensitive to flows at the equatorial intermediate depths. Therefore, we expect that if deep winds exist on these planets they will have a measurable signature by Juno and Cassini.

  9. Code System to Solve the Few-Group Neutron Diffusion Equation Utilizing the Nodal Expansion Method (NEM) for Eigenvalue, Adjoint, and Fixed-Source

    2004-04-21

    Version 04 NESTLE solves the few-group neutron diffusion equation utilizing the NEM. The NESTLE code can solve the eigenvalue (criticality), eigenvalue adjoint, external fixed-source steady-state, and external fixed-source or eigenvalue initiated transient problems. The eigenvalue problem allows criticality searches to be completed, and the external fixed-source steady-state problem can search to achieve a specified power level. Transient problems model delayed neutrons via precursor groups. Several core properties can be input as time dependent. Two- ormore » four-energy groups can be utilized, with all energy groups being thermal groups (i.e., upscatter exits) if desired. Core geometries modeled include Cartesian and hexagonal. Three-, two-, and one-dimensional models can be utilized with various symmetries. The thermal conditions predicted by the thermal-hydraulic model of the core are used to correct cross sections for temperature and density effects. Cross sections are parameterized by color, control rod state (i.e., in or out), and burnup, allowing fuel depletion to be modeled. Either a macroscopic or microscopic model may be employed.« less

  10. Solution of the advection-dispersion equation in two dimensions by a finite-volume Eulerian-Lagrangian localized adjoint method

    USGS Publications Warehouse

    Healy, R.W.; Russell, T.F.

    1998-01-01

    We extend the finite-volume Eulerian-Lagrangian localized adjoint method (FVELLAM) for solution of the advection-dispersion equation to two dimensions. The method can conserve mass globally and is not limited by restrictions on the size of the grid Peclet or Courant number. Therefore, it is well suited for solution of advection-dominated ground-water solute transport problems. In test problem comparisons with standard finite differences, FVELLAM is able to attain accurate solutions on much coarser space and time grids. On fine grids, the accuracy of the two methods is comparable. A critical aspect of FVELLAM (and all other ELLAMs) is evaluation of the mass storage integral from the preceding time level. In FVELLAM this may be accomplished with either a forward or backtracking approach. The forward tracking approach conserves mass globally and is the preferred approach. The backtracking approach is less computationally intensive, but not globally mass conservative. Boundary terms are systematically represented as integrals in space and time which are evaluated by a common integration scheme in conjunction with forward tracking through time. Unlike the one-dimensional case, local mass conservation cannot be guaranteed, so slight oscillations in concentration can develop, particularly in the vicinity of inflow or outflow boundaries. Published by Elsevier Science Ltd.

  11. GRASP (GRound-Water Adjunct Sensitivity Program): A computer code to perform post-SWENT (simulator for water, energy, and nuclide transport) adjoint sensitivity analysis of steady-state ground-water flow: Technical report

    SciTech Connect

    Wilson, J.L.; RamaRao, B.S.; McNeish, J.A.

    1986-11-01

    GRASP (GRound-Water Adjunct Senstivity Program) computes measures of the behavior of a ground-water system and the system's performance for waste isolation, and estimates the sensitivities of these measures to system parameters. The computed measures are referred to as ''performance measures'' and include weighted squared deviations of computed and observed pressures or heads, local Darcy velocity components and magnitudes, boundary fluxes, and travel distance and time along travel paths. The sensitivities are computed by the adjoint method and are exact derivatives of the performance measures with respect to the parameters for the modeled system, taken about the assumed parameter values. GRASP presumes steady-state, saturated grondwater flow, and post-processes the results of a multidimensional (1-D, 2-D, 3-D) finite-difference flow code. This document describes the mathematical basis for the model, the algorithms and solution techniques used, and the computer code design. The implementation of GRASP is verified with simple one- and two-dimensional flow problems, for which analytical expressions of performance measures and sensitivities are derived. The linkage between GRASP and multidimensional finite-difference flow codes is described. This document also contains a detailed user's manual. The use of GRASP to evaluate nuclear waste disposal issues has been emphasized throughout the report. The performance measures and their sensitivities can be employed to assist in directing data collection programs, expedite model calibration, and objectively determine the sensitivity of projected system performance to parameters.

  12. Adjoint Function: Physical Basis of Variational & Perturbation Theory in Transport

    2009-07-27

    Version 00 Dr. J.D. Lewins has now released the following legacy book for free distribution: Importance: The Adjoint Function: The Physical Basis of Variational and Perturbation Theory in Transport and Diffusion Problems, North-Holland Publishing Company - Amsterdam, 582 pages, 1966 Introduction: Continuous Systems and the Variational Principle 1. The Fundamental Variational Principle 2. The Importance Function 3. Adjoint Equations 4. Variational Methods 5. Perturbation and Iterative Methods 6. Non-Linear Theory

  13. Nonlinear self-adjointness and conservation laws

    NASA Astrophysics Data System (ADS)

    Ibragimov, N. H.

    2011-10-01

    The general concept of nonlinear self-adjointness of differential equations is introduced. It includes the linear self-adjointness as a particular case. Moreover, it embraces the strict self-adjointness (definition 1) and quasi-self-adjointness introduced earlier by the author. It is shown that the equations possessing nonlinear self-adjointness can be written equivalently in a strictly self-adjoint form by using appropriate multipliers. All linear equations possess the property of nonlinear self-adjointness, and hence can be rewritten in a nonlinear strictly self-adjoint form. For example, the heat equation ut - Δu = 0 becomes strictly self-adjoint after multiplying by u-1. Conservation laws associated with symmetries are given in an explicit form for all nonlinearly self-adjoint partial differential equations and systems.

  14. Equilibrium sensitivities of the Greenland ice sheet inferred from the adjoint of the three- dimensional thermo-mechanical model SICOPOLIS

    NASA Astrophysics Data System (ADS)

    Heimbach, P.; Bugnion, V.

    2008-12-01

    We present a new and original approach to understanding the sensitivity of the Greenland ice sheet to key model parameters and environmental conditions. At the heart of this approach is the use of an adjoint ice sheet model. MacAyeal (1992) introduced adjoints in the context of applying control theory to estimate basal sliding parameters (basal shear stress, basal friction) of an ice stream model which minimize a least-squares model vs. observation misfit. Since then, this method has become widespread to fit ice stream models to the increasing number and diversity of satellite observations, and to estimate uncertain model parameters. However, no attempt has been made to extend this method to comprehensive ice sheet models. Here, we present a first step toward moving beyond limiting the use of control theory to ice stream models. We have generated an adjoint of the three-dimensional thermo-mechanical ice sheet model SICOPOLIS of Greve (1997). The adjoint was generated using the automatic differentiation (AD) tool TAF. TAF generates exact source code representing the tangent linear and adjoint model of the parent model provided. Model sensitivities are given by the partial derivatives of a scalar-valued model diagnostic or "cost function" with respect to the controls, and can be efficiently calculated via the adjoint. An effort to generate an efficient adjoint with the newly developed open-source AD tool OpenAD is also under way. To gain insight into the adjoint solutions, we explore various cost functions, such as local and domain-integrated ice temperature, total ice volume or the velocity of ice at the margins of the ice sheet. Elements of our control space include initial cold ice temperatures, surface mass balance, as well as parameters such as appear in Glen's flow law, or in the surface degree-day or basal sliding parameterizations. Sensitivity maps provide a comprehensive view, and allow a quantification of where and to which variables the ice sheet model is

  15. Global Adjoint Tomography: First-Generation Model

    NASA Astrophysics Data System (ADS)

    Bozdağ, Ebru; Peter, Daniel; Lefebvre, Matthieu; Komatitsch, Dimitri; Tromp, Jeroen; Hill, Judith; Podhorszki, Norbert; Pugmire, David

    2016-09-01

    We present the first-generation global tomographic model constructed based on adjoint tomography, an iterative full-waveform inversion technique. Synthetic seismograms were calculated using GPU-accelerated spectral-element simulations of global seismic wave propagation, accommodating effects due to 3D anelastic crust & mantle structure, topography & bathymetry, the ocean load, ellipticity, rotation, and self-gravitation. Fréchet derivatives were calculated in 3D anelastic models based on an adjoint-state method. The simulations were performed on the Cray XK7 named `Titan', a computer with 18,688 GPU accelerators housed at Oak Ridge National Laboratory. The transversely isotropic global model is the result of 15 tomographic iterations, which systematically reduced differences between observed and simulated three-component seismograms. Our starting model combined 3D mantle model S362ANI (Kustowski et al. 2008) with 3D crustal model Crust2.0 (Bassin et al. 2000). We simultaneously inverted for structure in the crust and mantle, thereby eliminating the need for widely used `crustal corrections'. We used data from 253 earthquakes in the magnitude range 5.8~ ≤ ~Mw~ ≤ ~7.0. For the first 12 iterations, we combined ˜30 s body-wave data with ˜60 s surface-wave data. The shortest period of the surface waves was gradually decreased, and in the last three iterations we combined ˜17 s body waves with ˜45 s surface waves. We started using 180 min-long seismograms after the 12th iteration and assimilated minor- and major-arc body and surface waves. The 15th iteration model features enhancements of well-known slabs, an enhanced image of the Samoa/Tahiti plume, as well as various other plumes and hotspots, such as Caroline, Galapagos, Yellowstone, and Erebus. Furthermore, we see clear improvements in slab resolution along the Hellenic and Japan Arcs, as well as subduction along the East of Scotia Plate, which does not exist in the starting model. Point-spread function

  16. A new mathematical adjoint for the modified SAAF-SN equations

    SciTech Connect

    Schunert, Sebastian; Wang, Yaqi; Martineau, Richard; DeHart, Mark D.

    2015-01-01

    We present a new adjoint FEM weak form, which can be directly used for evaluating the mathematical adjoint, suitable for perturbation calculations, of the self-adjoint angular flux SN equations (SAAF-SN) without construction and transposition of the underlying coefficient matrix. Stabilization schemes incorporated in the described SAAF-SN method make the mathematical adjoint distinct from the physical adjoint, i.e. the solution of the continuous adjoint equation with SAAF-SN . This weak form is implemented into RattleSnake, the MOOSE (Multiphysics Object-Oriented Simulation Environment) based transport solver. Numerical results verify the correctness of the implementation and show its utility both for fixed source and eigenvalue problems.

  17. Nonlinear self-adjointness and conservation laws of Klein-Gordon-Fock equation with central symmetry

    NASA Astrophysics Data System (ADS)

    Abdulwahhab, Muhammad Alim

    2015-05-01

    The concept of nonlinear self-adjointness, introduced by Ibragimov, has significantly extends approaches to constructing conservation laws associated with symmetries since it incorporates the strict self-adjointness, the quasi self-adjointness as well as the usual linear self-adjointness. Using this concept, the nonlinear self-adjointness condition for the Klein-Gordon-Fock equation was established and subsequently used to construct simplified but infinitely many nontrivial and independent conserved vectors. The Noether's theorem was further applied to the Klein-Gordon-Fock equation to explore more distinct first integrals, result shows that conservation laws constructed through this approach are exactly the same as those obtained under strict self-adjointness of Ibragimov's method.

  18. Adjoint sensitivity analysis of an ultrawideband antenna

    SciTech Connect

    Stephanson, M B; White, D A

    2011-07-28

    The frequency domain finite element method using H(curl)-conforming finite elements is a robust technique for full-wave analysis of antennas. As computers become more powerful, it is becoming feasible to not only predict antenna performance, but also to compute sensitivity of antenna performance with respect to multiple parameters. This sensitivity information can then be used for optimization of the design or specification of manufacturing tolerances. In this paper we review the Adjoint Method for sensitivity calculation, and apply it to the problem of optimizing a Ultrawideband antenna.

  19. Comparison of three different methods of perturbing the potential vorticity field in mesoscale forecasts of Mediterranean heavy precipitation events: PV-gradient, PV-adjoint and PV-satellite

    NASA Astrophysics Data System (ADS)

    Vich, M.; Romero, R.; Richard, E.; Arbogast, P.; Maynard, K.

    2010-09-01

    Heavy precipitation events occur regularly in the western Mediterranean region. These events often have a high impact on the society due to economic and personal losses. The improvement of the mesoscale numerical forecasts of these events can be used to prevent or minimize their impact on the society. In previous studies, two ensemble prediction systems (EPSs) based on perturbing the model initial and boundary conditions were developed and tested for a collection of high-impact MEDEX cyclonic episodes. These EPSs perturb the initial and boundary potential vorticity (PV) field through a PV inversion algorithm. This technique ensures modifications of all the meteorological fields without compromising the mass-wind balance. One EPS introduces the perturbations along the zones of the three-dimensional PV structure presenting the local most intense values and gradients of the field (a semi-objective choice, PV-gradient), while the other perturbs the PV field over the MM5 adjoint model calculated sensitivity zones (an objective method, PV-adjoint). The PV perturbations are set from a PV error climatology (PVEC) that characterizes typical PV errors in the ECMWF forecasts, both in intensity and displacement. This intensity and displacement perturbation of the PV field is chosen randomly, while its location is given by the perturbation zones defined in each ensemble generation method. Encouraged by the good results obtained by these two EPSs that perturb the PV field, a new approach based on a manual perturbation of the PV field has been tested and compared with the previous results. This technique uses the satellite water vapor (WV) observations to guide the correction of initial PV structures. The correction of the PV field intents to improve the match between the PV distribution and the WV image, taking advantage of the relation between dark and bright features of WV images and PV anomalies, under some assumptions. Afterwards, the PV inversion algorithm is applied to run

  20. Probability density adjoint for sensitivity analysis of the Mean of Chaos

    SciTech Connect

    Blonigan, Patrick J. Wang, Qiqi

    2014-08-01

    Sensitivity analysis, especially adjoint based sensitivity analysis, is a powerful tool for engineering design which allows for the efficient computation of sensitivities with respect to many parameters. However, these methods break down when used to compute sensitivities of long-time averaged quantities in chaotic dynamical systems. This paper presents a new method for sensitivity analysis of ergodic chaotic dynamical systems, the density adjoint method. The method involves solving the governing equations for the system's invariant measure and its adjoint on the system's attractor manifold rather than in phase-space. This new approach is derived for and demonstrated on one-dimensional chaotic maps and the three-dimensional Lorenz system. It is found that the density adjoint computes very finely detailed adjoint distributions and accurate sensitivities, but suffers from large computational costs.

  1. Weak self-adjoint differential equations

    NASA Astrophysics Data System (ADS)

    Gandarias, M. L.

    2011-07-01

    The concepts of self-adjoint and quasi self-adjoint equations were introduced by Ibragimov (2006 J. Math. Anal. Appl. 318 742-57 2007 Arch. ALGA 4 55-60). In Ibragimov (2007 J. Math. Anal. Appl. 333 311-28), a general theorem on conservation laws was proved. In this paper, we generalize the concept of self-adjoint and quasi self-adjoint equations by introducing the definition of weak self-adjoint equations. We find a class of weak self-adjoint quasi-linear parabolic equations. The property of a differential equation to be weak self-adjoint is important for constructing conservation laws associated with symmetries of the differential equation.

  2. Adjoint simulation of stream depletion due to aquifer pumping.

    PubMed

    Neupauer, Roseanna M; Griebling, Scott A

    2012-01-01

    If an aquifer is hydraulically connected to an adjacent stream, a pumping well operating in the aquifer will draw some water from aquifer storage and some water from the stream, causing stream depletion. Several analytical, semi-analytical, and numerical approaches have been developed to estimate stream depletion due to pumping. These approaches are effective if the well location is known. If a new well is to be installed, it may be desirable to install the well at a location where stream depletion is minimal. If several possible locations are considered for the location of a new well, stream depletion would have to be estimated for all possible well locations, which can be computationally inefficient. The adjoint approach for estimating stream depletion is a more efficient alternative because with one simulation of the adjoint model, stream depletion can be estimated for pumping at a well at any location. We derive the adjoint equations for a coupled system with a confined aquifer, an overlying unconfined aquifer, and a river that is hydraulically connected to the unconfined aquifer. We assume that the stage in the river is known, and is independent of the stream depletion, consistent with the assumptions of the MODFLOW river package. We describe how the adjoint equations can be solved using MODFLOW. In an illustrative example, we show that for this scenario, the adjoint approach is as accurate as standard forward numerical simulation methods, and requires substantially less computational effort.

  3. The discrete adjoint approach to aerodynamic shape optimization

    NASA Astrophysics Data System (ADS)

    Nadarajah, Siva Kumaran

    A viscous discrete adjoint approach to automatic aerodynamic shape optimization is developed, and the merits of the viscous discrete and continuous adjoint approaches are discussed. The viscous discrete and continuous adjoint gradients for inverse design and drag minimization cost functions are compared with finite-difference and complex-step gradients. The optimization of airfoils in two-dimensional flow for inverse design and drag minimization is illustrated. Both the discrete and continuous adjoint methods are used to formulate two new design problems. First, the time-dependent optimal design problem is established, and both the time accurate discrete and continuous adjoint equations are derived. An application to the reduction of the time-averaged drag coefficient while maintaining time-averaged lift and thickness distribution of a pitching airfoil in transonic flow is demonstrated. Second, the remote inverse design problem is formulated. The optimization of a three-dimensional biconvex wing in supersonic flow verifies the feasibility to reduce the near field pressure peak. Coupled drag minimization and remote inverse design cases produce wings with a lower drag and a reduced near field peak pressure signature.

  4. Adjoints and Low-rank Covariance Representation

    NASA Technical Reports Server (NTRS)

    Tippett, Michael K.; Cohn, Stephen E.

    2000-01-01

    Quantitative measures of the uncertainty of Earth System estimates can be as important as the estimates themselves. Second moments of estimation errors are described by the covariance matrix, whose direct calculation is impractical when the number of degrees of freedom of the system state is large. Ensemble and reduced-state approaches to prediction and data assimilation replace full estimation error covariance matrices by low-rank approximations. The appropriateness of such approximations depends on the spectrum of the full error covariance matrix, whose calculation is also often impractical. Here we examine the situation where the error covariance is a linear transformation of a forcing error covariance. We use operator norms and adjoints to relate the appropriateness of low-rank representations to the conditioning of this transformation. The analysis is used to investigate low-rank representations of the steady-state response to random forcing of an idealized discrete-time dynamical system.

  5. Theory and verification for the GRASP II code for adjoint-sensitivity analysis of steady-state and transient ground-water flow

    SciTech Connect

    RamaRao, B.S.; Reeves, M. )

    1990-10-01

    Calibration of a numerical model of the regional ground-water flow in the Culebra dolomite at the Waste Isolation Pilot Plant in southeastern New Mexico, has been performed by an interative parameter-fitting procedure. Parameterization has been secured by choosing to assign the transmissivity values at a limited number of selected locations, designated as pilot points. The transmissivity distribution in the model is derived by kriging the combined pool of measured and pilot-plant transmissivities. Iterating on the twin steps of sequentially adding additional pilot point(s) and kriging leads to the model of required accuracy, as judged by a weighted least-square-error objective function. At the end of calibration, it must be ensured that the correlation structure of the measured transmissivities is broadly preserved by the pilot-plant transmissivities. Adjoint-sensitivity analysis of the model has been coupled with kriging to provide objectively the optimal location of the pilot points during an iteration. The pilot-point transmissivities have been adjusted by modeler's judgement incorporating information, where available, on local geologic conditions and large-scale hydraulic interference tests, in order to minimize the objective function. 43 refs., 5 figs., 5 tabs.

  6. Self-adjointness of deformed unbounded operators

    SciTech Connect

    Much, Albert

    2015-09-15

    We consider deformations of unbounded operators by using the novel construction tool of warped convolutions. By using the Kato-Rellich theorem, we show that unbounded self-adjoint deformed operators are self-adjoint if they satisfy a certain condition. This condition proves itself to be necessary for the oscillatory integral to be well-defined. Moreover, different proofs are given for self-adjointness of deformed unbounded operators in the context of quantum mechanics and quantum field theory.

  7. MS S4.03.002 - Adjoint-Based Design for Configuration Shaping

    NASA Technical Reports Server (NTRS)

    Nemec, Marian; Aftosmis, Michael J.

    2009-01-01

    This slide presentation discusses a method of inverse design for low sonic boom using adjoint-based gradient computations. It outlines a method for shaping a configuration in order to match a prescribed near-field signature.

  8. Mapping pan-Arctic CH4 emissions using an adjoint method by integrating process-based wetland and lake biogeochemical models and atmospheric CH4 concentrations

    NASA Astrophysics Data System (ADS)

    Tan, Z.; Zhuang, Q.; Henze, D. K.; Frankenberg, C.; Dlugokencky, E. J.; Sweeney, C.; Turner, A. J.

    2015-12-01

    Understanding CH4 emissions from wetlands and lakes are critical for the estimation of Arctic carbon balance under fast warming climatic conditions. To date, our knowledge about these two CH4 sources is almost solely built on the upscaling of discontinuous measurements in limited areas to the whole region. Many studies indicated that, the controls of CH4 emissions from wetlands and lakes including soil moisture, lake morphology and substrate content and quality are notoriously heterogeneous, thus the accuracy of those simple estimates could be questionable. Here we apply a high spatial resolution atmospheric inverse model (nested-grid GEOS-Chem Adjoint) over the Arctic by integrating SCIAMACHY and NOAA/ESRL CH4 measurements to constrain the CH4 emissions estimated with process-based wetland and lake biogeochemical models. Our modeling experiments using different wetland CH4 emission schemes and satellite and surface measurements show that the total amount of CH4 emitted from the Arctic wetlands is well constrained, but the spatial distribution of CH4 emissions is sensitive to priors. For CH4 emissions from lakes, our high-resolution inversion shows that the models overestimate CH4 emissions in Alaskan costal lowlands and East Siberian lowlands. Our study also indicates that the precision and coverage of measurements need to be improved to achieve more accurate high-resolution estimates.

  9. Adjoint sensitivity study on idealized explosive cyclogenesis

    NASA Astrophysics Data System (ADS)

    Chu, Kekuan; Zhang, Yi

    2016-06-01

    The adjoint sensitivity related to explosive cyclogenesis in a conditionally unstable atmosphere is investigated in this study. The PSU/NCAR limited-area, nonhydrostatic primitive equation numerical model MM5 and its adjoint system are employed for numerical simulation and adjoint computation, respectively. To ensure the explosive development of a baroclinic wave, the forecast model is initialized with an idealized condition including an idealized two-dimensional baroclinic jet with a balanced three-dimensional moderate-amplitude disturbance, derived from a potential vorticity inversion technique. Firstly, the validity period of the tangent linear model for this idealized baroclinic wave case is discussed, considering different initial moisture distributions and a dry condition. Secondly, the 48-h forecast surface pressure center and the vertical component of the relative vorticity of the cyclone are selected as the response functions for adjoint computation in a dry and moist environment, respectively. The preliminary results show that the validity of the tangent linear assumption for this idealized baroclinic wave case can extend to 48 h with intense moist convection, and the validity period can last even longer in the dry adjoint integration. Adjoint sensitivity analysis indicates that the rapid development of the idealized baroclinic wave is sensitive to the initial wind and temperature perturbations around the steering level in the upstream. Moreover, the moist adjoint sensitivity can capture a secondary high sensitivity center in the upper troposphere, which cannot be depicted in the dry adjoint run.

  10. Adjoint-Based Design of Rotors using the Navier-Stokes Equations in a Noninertial Reference Frame

    NASA Technical Reports Server (NTRS)

    Nielsen, Eric J.; Lee-Rausch, Elizabeth M.; Jones, William T.

    2009-01-01

    Optimization of rotorcraft flowfields using an adjoint method generally requires a time-dependent implementation of the equations. The current study examines an intermediate approach in which a subset of rotor flowfields are cast as steady problems in a noninertial reference frame. This technique permits the use of an existing steady-state adjoint formulation with minor modifications to perform sensitivity analyses. The formulation is valid for isolated rigid rotors in hover or where the freestream velocity is aligned with the axis of rotation. Discrete consistency of the implementation is demonstrated using comparisons with a complex-variable technique, and a number of single- and multi-point optimizations for the rotorcraft figure of merit function are shown for varying blade collective angles. Design trends are shown to remain consistent as the grid is refined.

  11. Adjoint-Based Design of Rotors Using the Navier-Stokes Equations in a Noninertial Reference Frame

    NASA Technical Reports Server (NTRS)

    Nielsen, Eric J.; Lee-Rausch, Elizabeth M.; Jones, William T.

    2010-01-01

    Optimization of rotorcraft flowfields using an adjoint method generally requires a time-dependent implementation of the equations. The current study examines an intermediate approach in which a subset of rotor flowfields are cast as steady problems in a noninertial reference frame. This technique permits the use of an existing steady-state adjoint formulation with minor modifications to perform sensitivity analyses. The formulation is valid for isolated rigid rotors in hover or where the freestream velocity is aligned with the axis of rotation. Discrete consistency of the implementation is demonstrated by using comparisons with a complex-variable technique, and a number of single- and multipoint optimizations for the rotorcraft figure of merit function are shown for varying blade collective angles. Design trends are shown to remain consistent as the grid is refined.

  12. Adjoint ITS calculations using the CEPXS electron-photon cross sections

    SciTech Connect

    Lorence, L.J.; Kensek, R.P.; Halbleib, J.A.

    1995-12-31

    Continuous-energy Monte Carlo Codes are not generally suited for adjoint coupled electron-photon transport. Line radiation (e.g., fluorescence) is especially difficult to implement in adjoint mode with continuous-energy codes. The only published work on adjoint electron Monte Carlo transport is Jordan. The adjoint capability of his NOVICE code is expedited by a multigroup approximation. More recently, a Boltzmann-Fokker-Planck (BFP) Monte Carlo technique has been developed for adjoint electron transport. As in NOVICE, particle transport with BFP Monte Carlo is neither entirely continuous energy nor entirely multigroup. The BFP method has been tested in the multigroup version of MCNP and is being integrated into the ITS code package. Multigroup data produced by the CEPXS cross-section-generating code is needed to operate the BFP codes in adjoint electron-photon mode. In this paper, we present adjoint electron-photon transport results obtained with a new version of CEPXS and a new multigroup version of ITS.

  13. GPU-Accelerated Adjoint Algorithmic Differentiation

    PubMed Central

    Gremse, Felix; Höfter, Andreas; Razik, Lukas; Kiessling, Fabian; Naumann, Uwe

    2015-01-01

    Many scientific problems such as classifier training or medical image reconstruction can be expressed as minimization of differentiable real-valued cost functions and solved with iterative gradient-based methods. Adjoint algorithmic differentiation (AAD) enables automated computation of gradients of such cost functions implemented as computer programs. To backpropagate adjoint derivatives, excessive memory is potentially required to store the intermediate partial derivatives on a dedicated data structure, referred to as the “tape”. Parallelization is difficult because threads need to synchronize their accesses during taping and backpropagation. This situation is aggravated for many-core architectures, such as Graphics Processing Units (GPUs), because of the large number of light-weight threads and the limited memory size in general as well as per thread. We show how these limitations can be mediated if the cost function is expressed using GPU-accelerated vector and matrix operations which are recognized as intrinsic functions by our AAD software. We compare this approach with naive and vectorized implementations for CPUs. We use four increasingly complex cost functions to evaluate the performance with respect to memory consumption and gradient computation times. Using vectorization, CPU and GPU memory consumption could be substantially reduced compared to the naive reference implementation, in some cases even by an order of complexity. The vectorization allowed usage of optimized parallel libraries during forward and reverse passes which resulted in high speedups for the vectorized CPU version compared to the naive reference implementation. The GPU version achieved an additional speedup of 7.5 ± 4.4, showing that the processing power of GPUs can be utilized for AAD using this concept. Furthermore, we show how this software can be systematically extended for more complex problems such as nonlinear absorption reconstruction for fluorescence-mediated tomography

  14. GPU-accelerated adjoint algorithmic differentiation

    NASA Astrophysics Data System (ADS)

    Gremse, Felix; Höfter, Andreas; Razik, Lukas; Kiessling, Fabian; Naumann, Uwe

    2016-03-01

    Many scientific problems such as classifier training or medical image reconstruction can be expressed as minimization of differentiable real-valued cost functions and solved with iterative gradient-based methods. Adjoint algorithmic differentiation (AAD) enables automated computation of gradients of such cost functions implemented as computer programs. To backpropagate adjoint derivatives, excessive memory is potentially required to store the intermediate partial derivatives on a dedicated data structure, referred to as the "tape". Parallelization is difficult because threads need to synchronize their accesses during taping and backpropagation. This situation is aggravated for many-core architectures, such as Graphics Processing Units (GPUs), because of the large number of light-weight threads and the limited memory size in general as well as per thread. We show how these limitations can be mediated if the cost function is expressed using GPU-accelerated vector and matrix operations which are recognized as intrinsic functions by our AAD software. We compare this approach with naive and vectorized implementations for CPUs. We use four increasingly complex cost functions to evaluate the performance with respect to memory consumption and gradient computation times. Using vectorization, CPU and GPU memory consumption could be substantially reduced compared to the naive reference implementation, in some cases even by an order of complexity. The vectorization allowed usage of optimized parallel libraries during forward and reverse passes which resulted in high speedups for the vectorized CPU version compared to the naive reference implementation. The GPU version achieved an additional speedup of 7.5 ± 4.4, showing that the processing power of GPUs can be utilized for AAD using this concept. Furthermore, we show how this software can be systematically extended for more complex problems such as nonlinear absorption reconstruction for fluorescence-mediated tomography.

  15. Consistent Adjoint Driven Importance Sampling using Space, Energy and Angle

    SciTech Connect

    Peplow, Douglas E.; Mosher, Scott W; Evans, Thomas M

    2012-08-01

    For challenging radiation transport problems, hybrid methods combine the accuracy of Monte Carlo methods with the global information present in deterministic methods. One of the most successful hybrid methods is CADIS Consistent Adjoint Driven Importance Sampling. This method uses a deterministic adjoint solution to construct a biased source distribution and consistent weight windows to optimize a specific tally in a Monte Carlo calculation. The method has been implemented into transport codes using just the spatial and energy information from the deterministic adjoint and has been used in many applications to compute tallies with much higher figures-of-merit than analog calculations. CADIS also outperforms user-supplied importance values, which usually take long periods of user time to develop. This work extends CADIS to develop weight windows that are a function of the position, energy, and direction of the Monte Carlo particle. Two types of consistent source biasing are presented: one method that biases the source in space and energy while preserving the original directional distribution and one method that biases the source in space, energy, and direction. Seven simple example problems are presented which compare the use of the standard space/energy CADIS with the new space/energy/angle treatments.

  16. A comparison of adjoint and data-centric verification techniques.

    SciTech Connect

    Wildey, Timothy Michael; Cyr, Eric C; Shadid, John N; Pawlowski, Roger P; Smith, Thomas Michael

    2013-03-01

    This document summarizes the results from a level 3 milestone study within the CASL VUQ effort. We compare the adjoint-based a posteriori error estimation approach with a recent variant of a data-centric verification technique. We provide a brief overview of each technique and then we discuss their relative advantages and disadvantages. We use Drekar::CFD to produce numerical results for steady-state Navier Stokes and SARANS approximations. 3

  17. A Generalized Adjoint Approach for Quantifying Reflector Assembly Discontinuity Factor Uncertainties

    SciTech Connect

    Yankov, Artem; Collins, Benjamin; Jessee, Matthew Anderson; Downar, Thomas

    2012-01-01

    Sensitivity-based uncertainty analysis of assembly discontinuity factors (ADFs) can be readily performed using adjoint methods for infinite lattice models. However, there is currently no adjoint-based methodology to obtain uncertainties for ADFs along an interface between a fuel and reflector region. To accommodate leakage effects in a reflector region, a 1D approximation is usually made in order to obtain the homogeneous interface flux required to calculate the ADF. Within this 1D framework an adjoint-based method is proposed that is capable of efficiently calculating ADF uncertainties. In the proposed method the sandwich rule is utilized to relate the covariance of the input parameters of 1D diffusion theory in the reflector region to the covariance of the interface ADFs. The input parameters covariance matrix can be readily obtained using sampling-based codes such as XSUSA or adjoint-based codes such as TSUNAMI. The sensitivity matrix is constructed using a fixed-source adjoint approach for inputs characterizing the reflector region. An analytic approach is then used to determine the sensitivity of the ADFs to fuel parameters using the neutron balance equation. A stochastic approach is used to validate the proposed adjoint-based method.

  18. Application of variational principles and adjoint integrating factors for constructing numerical GFD models

    NASA Astrophysics Data System (ADS)

    Penenko, Vladimir; Tsvetova, Elena; Penenko, Alexey

    2015-04-01

    The proposed method is considered on an example of hydrothermodynamics and atmospheric chemistry models [1,2]. In the development of the existing methods for constructing numerical schemes possessing the properties of total approximation for operators of multiscale process models, we have developed a new variational technique, which uses the concept of adjoint integrating factors. The technique is as follows. First, a basic functional of the variational principle (the integral identity that unites the model equations, initial and boundary conditions) is transformed using Lagrange's identity and the second Green's formula. As a result, the action of the operators of main problem in the space of state functions is transferred to the adjoint operators defined in the space of sufficiently smooth adjoint functions. By the choice of adjoint functions the order of the derivatives becomes lower by one than those in the original equations. We obtain a set of new balance relationships that take into account the sources and boundary conditions. Next, we introduce the decomposition of the model domain into a set of finite volumes. For multi-dimensional non-stationary problems, this technique is applied in the framework of the variational principle and schemes of decomposition and splitting on the set of physical processes for each coordinate directions successively at each time step. For each direction within the finite volume, the analytical solutions of one-dimensional homogeneous adjoint equations are constructed. In this case, the solutions of adjoint equations serve as integrating factors. The results are the hybrid discrete-analytical schemes. They have the properties of stability, approximation and unconditional monotony for convection-diffusion operators. These schemes are discrete in time and analytic in the spatial variables. They are exact in case of piecewise-constant coefficients within the finite volume and along the coordinate lines of the grid area in each

  19. Accurate adjoint design sensitivities for nano metal optics.

    PubMed

    Hansen, Paul; Hesselink, Lambertus

    2015-09-01

    We present a method for obtaining accurate numerical design sensitivities for metal-optical nanostructures. Adjoint design sensitivity analysis, long used in fluid mechanics and mechanical engineering for both optimization and structural analysis, is beginning to be used for nano-optics design, but it fails for sharp-cornered metal structures because the numerical error in electromagnetic simulations of metal structures is highest at sharp corners. These locations feature strong field enhancement and contribute strongly to design sensitivities. By using high-accuracy FEM calculations and rounding sharp features to a finite radius of curvature we obtain highly-accurate design sensitivities for 3D metal devices. To provide a bridge to the existing literature on adjoint methods in other fields, we derive the sensitivity equations for Maxwell's equations in the PDE framework widely used in fluid mechanics. PMID:26368483

  20. Application of Adjoint Methodology in Various Aspects of Sonic Boom Design

    NASA Technical Reports Server (NTRS)

    Rallabhandi, Sriram K.

    2014-01-01

    One of the advances in computational design has been the development of adjoint methods allowing efficient calculation of sensitivities in gradient-based shape optimization. This paper discusses two new applications of adjoint methodology that have been developed to aid in sonic boom mitigation exercises. In the first, equivalent area targets are generated using adjoint sensitivities of selected boom metrics. These targets may then be used to drive the vehicle shape during optimization. The second application is the computation of adjoint sensitivities of boom metrics on the ground with respect to parameters such as flight conditions, propagation sampling rate, and selected inputs to the propagation algorithms. These sensitivities enable the designer to make more informed selections of flight conditions at which the chosen cost functionals are less sensitive.

  1. On the adjoint operator in photoacoustic tomography

    NASA Astrophysics Data System (ADS)

    Arridge, Simon R.; Betcke, Marta M.; Cox, Ben T.; Lucka, Felix; Treeby, Brad E.

    2016-11-01

    Photoacoustic tomography (PAT) is an emerging biomedical imaging from coupled physics technique, in which the image contrast is due to optical absorption, but the information is carried to the surface of the tissue as ultrasound pulses. Many algorithms and formulae for PAT image reconstruction have been proposed for the case when a complete data set is available. In many practical imaging scenarios, however, it is not possible to obtain the full data, or the data may be sub-sampled for faster data acquisition. In such cases, image reconstruction algorithms that can incorporate prior knowledge to ameliorate the loss of data are required. Hence, recently there has been an increased interest in using variational image reconstruction. A crucial ingredient for the application of these techniques is the adjoint of the PAT forward operator, which is described in this article from physical, theoretical and numerical perspectives. First, a simple mathematical derivation of the adjoint of the PAT forward operator in the continuous framework is presented. Then, an efficient numerical implementation of the adjoint using a k-space time domain wave propagation model is described and illustrated in the context of variational PAT image reconstruction, on both 2D and 3D examples including inhomogeneous sound speed. The principal advantage of this analytical adjoint over an algebraic adjoint (obtained by taking the direct adjoint of the particular numerical forward scheme used) is that it can be implemented using currently available fast wave propagation solvers.

  2. On improving storm surge forecasting using an adjoint optimal technique

    NASA Astrophysics Data System (ADS)

    Li, Yineng; Peng, Shiqiu; Yan, Jing; Xie, Lian

    2013-12-01

    A three-dimensional ocean model and its adjoint model are used to simultaneously optimize the initial conditions (IC) and the wind stress drag coefficient (Cd) for improving storm surge forecasting. To demonstrate the effect of this proposed method, a number of identical twin experiments (ITEs) with a prescription of different error sources and two real data assimilation experiments are performed. Results from both the idealized and real data assimilation experiments show that adjusting IC and Cd simultaneously can achieve much more improvements in storm surge forecasting than adjusting IC or Cd only. A diagnosis on the dynamical balance indicates that adjusting IC only may introduce unrealistic oscillations out of the assimilation window, which can be suppressed by the adjustment of the wind stress when simultaneously adjusting IC and Cd. Therefore, it is recommended to simultaneously adjust IC and Cd to improve storm surge forecasting using an adjoint technique.

  3. Adjoint-field errors in high fidelity compressible turbulence simulations for sound control

    NASA Astrophysics Data System (ADS)

    Vishnampet, Ramanathan; Bodony, Daniel; Freund, Jonathan

    2013-11-01

    A consistent discrete adjoint for high-fidelity discretization of the three-dimensional Navier-Stokes equations is used to quantify the error in the sensitivity gradient predicted by the continuous adjoint method, and examine the aeroacoustic flow-control problem for free-shear-flow turbulence. A particular quadrature scheme for approximating the cost functional makes our discrete adjoint formulation for a fourth-order Runge-Kutta scheme with high-order finite differences practical and efficient. The continuous adjoint-based sensitivity gradient is shown to to be inconsistent due to discretization truncation errors, grid stretching and filtering near boundaries. These errors cannot be eliminated by increasing the spatial or temporal resolution since chaotic interactions lead them to become O (1) at the time of control actuation. Although this is a known behavior for chaotic systems, its effect on noise control is much harder to anticipate, especially given the different resolution needs of different parts of the turbulence and acoustic spectra. A comparison of energy spectra of the adjoint pressure fields shows significant error in the continuous adjoint at all wavenumbers, even though they are well-resolved. The effect of this error on the noise control mechanism is analyzed.

  4. Adjoint-Based Sensitivity Maps for the Nearshore

    NASA Astrophysics Data System (ADS)

    Orzech, Mark; Veeramony, Jay; Ngodock, Hans

    2013-04-01

    The wave model SWAN (Booij et al., 1999) solves the spectral action balance equation to produce nearshore wave forecasts and climatologies. It is widely used by the coastal modeling community and is part of a variety of coupled ocean-wave-atmosphere model systems. A variational data assimilation system (Orzech et al., 2013) has recently been developed for SWAN and is presently being transitioned to operational use by the U.S. Naval Oceanographic Office. This system is built around a numerical adjoint to the fully nonlinear, nonstationary SWAN code. When provided with measured or artificial "observed" spectral wave data at a location of interest on a given nearshore bathymetry, the adjoint can compute the degree to which spectral energy levels at other locations are correlated with - or "sensitive" to - variations in the observed spectrum. Adjoint output may be used to construct a sensitivity map for the entire domain, tracking correlations of spectral energy throughout the grid. When access is denied to the actual locations of interest, sensitivity maps can be used to determine optimal alternate locations for data collection by identifying regions of greatest sensitivity in the mapped domain. The present study investigates the properties of adjoint-generated sensitivity maps for nearshore wave spectra. The adjoint and forward SWAN models are first used in an idealized test case at Duck, NC, USA, to demonstrate the system's effectiveness at optimizing forecasts of shallow water wave spectra for an inaccessible surf-zone location. Then a series of simulations is conducted for a variety of different initializing conditions, to examine the effects of seasonal changes in wave climate, errors in bathymetry, and variations in size and shape of the inaccessible region of interest. Model skill is quantified using two methods: (1) a more traditional correlation of observed and modeled spectral statistics such as significant wave height, and (2) a recently developed RMS

  5. Modeling Finite Faults Using the Adjoint Wave Field

    NASA Astrophysics Data System (ADS)

    Hjörleifsdóttir, V.; Liu, Q.; Tromp, J.

    2004-12-01

    Time-reversal acoustics, a technique in which an acoustic signal is recorded by an array of transducers, time-reversed, and retransmitted, is used, e.g., in medical therapy to locate and destroy gallstones (for a review see Fink, 1997). As discussed by Tromp et al. (2004), time-reversal techniques for locating sources are closely linked to so-called `adjoint methods' (Talagrand and Courtier, 1987), which may be used to evaluate the gradient of a misfit function. Tromp et al. (2004) illustrate how a (finite) source inversion may be implemented based upon the adjoint wave field by writing the change in the misfit function, δ χ, due to a change in the moment-density tensor, δ m, as an integral of the adjoint strain field ɛ x,t) over the fault plane Σ : δ χ = ∫ 0T∫_Σ ɛ x,T-t) :δ m(x,t) d2xdt. We find that if the real fault plane is located at a distance δ h in the direction of the fault normal hat n, then to first order an additional factor of ∫ 0T∫_Σ δ h (x) ∂ n ɛ x,T-t):m(x,t) d2xdt is added to the change in the misfit function. The adjoint strain is computed by using the time-reversed difference between data and synthetics recorded at all receivers as simultaneous sources and recording the resulting strain on the fault plane. In accordance with time-reversal acoustics, all the resulting waves will constructively interfere at the position of the original source in space and time. The level of convergence will be deterimined by factors such as the source-receiver geometry, the frequency of the recorded data and synthetics, and the accuracy of the velocity structure used when back propagating the wave field. The terms ɛ x,T-t) and ∂ n ɛ x,T-t):m(x,t) can be viewed as sensitivity kernels for the moment density and the faultplane location respectively. By looking at these quantities we can make an educated choice of fault parametrization given the data in hand. The process can then be repeated to invert for the best source model, as

  6. FAST TRACK COMMUNICATION Quasi self-adjoint nonlinear wave equations

    NASA Astrophysics Data System (ADS)

    Ibragimov, N. H.; Torrisi, M.; Tracinà, R.

    2010-11-01

    In this paper we generalize the classification of self-adjoint second-order linear partial differential equation to a family of nonlinear wave equations with two independent variables. We find a class of quasi self-adjoint nonlinear equations which includes the self-adjoint linear equations as a particular case. The property of a differential equation to be quasi self-adjoint is important, e.g. for constructing conservation laws associated with symmetries of the differential equation.

  7. Adjoint-Based Uncertainty Quantification with MCNP

    SciTech Connect

    Seifried, Jeffrey E.

    2011-09-01

    This work serves to quantify the instantaneous uncertainties in neutron transport simulations born from nuclear data and statistical counting uncertainties. Perturbation and adjoint theories are used to derive implicit sensitivity expressions. These expressions are transformed into forms that are convenient for construction with MCNP6, creating the ability to perform adjoint-based uncertainty quantification with MCNP6. These new tools are exercised on the depleted-uranium hybrid LIFE blanket, quantifying its sensitivities and uncertainties to important figures of merit. Overall, these uncertainty estimates are small (< 2%). Having quantified the sensitivities and uncertainties, physical understanding of the system is gained and some confidence in the simulation is acquired.

  8. Application of adjoint operators to neural learning

    NASA Technical Reports Server (NTRS)

    Barhen, J.; Toomarian, N.; Gulati, S.

    1990-01-01

    A technique for the efficient analytical computation of such parameters of the neural architecture as synaptic weights and neural gain is presented as a single solution of a set of adjoint equations. The learning model discussed concentrates on the adiabatic approximation only. A problem of interest is represented by a system of N coupled equations, and then adjoint operators are introduced. A neural network is formalized as an adaptive dynamical system whose temporal evolution is governed by a set of coupled nonlinear differential equations. An approach based on the minimization of a constrained neuromorphic energylike function is applied, and the complete learning dynamics are obtained as a result of the calculations.

  9. A self-adjoint decomposition of the radial momentum operator

    NASA Astrophysics Data System (ADS)

    Liu, Q. H.; Xiao, S. F.

    2015-12-01

    With acceptance of the Dirac's observation that the canonical quantization entails using Cartesian coordinates, we examine the operator erPr rather than Pr itself and demonstrate that there is a decomposition of erPr into a difference of two self-adjoint but noncommutative operators, in which one is the total momentum and another is the transverse one. This study renders the operator Pr indirectly measurable and physically meaningful, offering an explanation of why the mean value of Pr over a quantum mechanical state makes sense and supporting Dirac's claim that Pr "is real and is the true momentum conjugate to r".

  10. Constructing parent Hamiltonians for SU(N) ALKT states - a diagrammatic method

    NASA Astrophysics Data System (ADS)

    Roy, Abhishek; Quella, Thomas

    Over the last decade, there has been increasing experimental interest in alkaline cold atom systems which exhibit SU (N) symmmetry. Theoretical work has shown that a one-dimensional SU (N) chain can have N - 1 symmetric protected states distinguished by fractionalized boundary spins. We introduce a new method for constructing SU (N) invariant Hamiltonians for Haldane phases in one dimension. Working at the AKLT point where the ground state is known exactly, we show a universal form of the Hamiltonian for any appropriate choice of physical and boundary spins. We apply our method to the case where the physical spin is in the adjoint representation and obtain a general expression for the Hamiltonian as well the Transfer Matrix for any N. Finally we comment on the relevance of our results to the generalized Haldane conjecture.

  11. The continuous adjoint approach to the k-ω SST turbulence model with applications in shape optimization

    NASA Astrophysics Data System (ADS)

    Kavvadias, I. S.; Papoutsis-Kiachagias, E. M.; Dimitrakopoulos, G.; Giannakoglou, K. C.

    2015-11-01

    In this article, the gradient of aerodynamic objective functions with respect to design variables, in problems governed by the incompressible Navier-Stokes equations coupled with the k-ω SST turbulence model, is computed using the continuous adjoint method, for the first time. Shape optimization problems for minimizing drag, in external aerodynamics (flows around isolated airfoils), or viscous losses in internal aerodynamics (duct flows) are considered. Sensitivity derivatives computed with the proposed adjoint method are compared to those computed with finite differences or a continuous adjoint variant based on the frequently used assumption of frozen turbulence; the latter proves the need for differentiating the turbulence model. Geometries produced by optimization runs performed with sensitivities computed by the proposed method and the 'frozen turbulence' assumption are also compared to quantify the gain from formulating and solving the adjoint to the turbulence model equations.

  12. Adjoint Techniques for Topology Optimization of Structures Under Damage Conditions

    NASA Technical Reports Server (NTRS)

    Akgun, Mehmet A.; Haftka, Raphael T.

    2000-01-01

    The objective of this cooperative agreement was to seek computationally efficient ways to optimize aerospace structures subject to damage tolerance criteria. Optimization was to involve sizing as well as topology optimization. The work was done in collaboration with Steve Scotti, Chauncey Wu and Joanne Walsh at the NASA Langley Research Center. Computation of constraint sensitivity is normally the most time-consuming step of an optimization procedure. The cooperative work first focused on this issue and implemented the adjoint method of sensitivity computation (Haftka and Gurdal, 1992) in an optimization code (runstream) written in Engineering Analysis Language (EAL). The method was implemented both for bar and plate elements including buckling sensitivity for the latter. Lumping of constraints was investigated as a means to reduce the computational cost. Adjoint sensitivity computation was developed and implemented for lumped stress and buckling constraints. Cost of the direct method and the adjoint method was compared for various structures with and without lumping. The results were reported in two papers (Akgun et al., 1998a and 1999). It is desirable to optimize topology of an aerospace structure subject to a large number of damage scenarios so that a damage tolerant structure is obtained. Including damage scenarios in the design procedure is critical in order to avoid large mass penalties at later stages (Haftka et al., 1983). A common method for topology optimization is that of compliance minimization (Bendsoe, 1995) which has not been used for damage tolerant design. In the present work, topology optimization is treated as a conventional problem aiming to minimize the weight subject to stress constraints. Multiple damage configurations (scenarios) are considered. Each configuration has its own structural stiffness matrix and, normally, requires factoring of the matrix and solution of the system of equations. Damage that is expected to be tolerated is local

  13. Examining Tropical Cyclone - Kelvin Wave Interactions using Adjoint Diagnostics

    NASA Astrophysics Data System (ADS)

    Reynolds, C. A.; Doyle, J. D.; Hong, X.

    2015-12-01

    Adjoint-based tools can provide valuable insight into the mechanisms that influence the evolution and predictability of atmospheric phenomena, as they allow for the efficient and rigorous computation of forecast sensitivity to changes in the initial state. We apply adjoint-based tools from the non-hydrostatic Coupled Atmosphere/Ocean Mesoscale Prediction System (COAMPS) to explore the initial-state sensitivity and interactions between a tropical cyclone and atmospheric equatorial waves associated with the Madden Julian Oscillation (MJO) in the Indian Ocean during the DYNAMO field campaign. The development of Tropical Cyclone 5 (TC05) coincided with the passage of an equatorial Kelvin wave and westerly wind burst associated with an MJO that developed in the Indian Ocean in late November 2011, but it was unclear if and how one affected the other. COAMPS 24-h and 36-h adjoint sensitivities are analyzed for both TC05 and the equatorial waves to understand how the evolution of each system is sensitive to the other. The sensitivity of equatorial westerlies in the western Indian Ocean on 23 November shares characteristics with the classic Gill (1980) Rossby and Kelvin wave response to symmetric heating about the equator, including symmetric cyclonic circulations to the north and south of the westerlies, and enhanced heating in the area of convergence between the equatorial westerlies and easterlies. In addition, there is sensitivity in the Bay of Bengal associated with the cyclonic circulation that eventually develops into TC05. At the same time, the developing TC05 system shows strongest sensitivity to local wind and heating perturbations, but sensitivity to the equatorial westerlies is also clear. On 24 November, when the Kelvin wave is immediately south of the developing tropical cyclone, both phenomena are sensitive to each other. On 25 November TC05 no longer shows sensitivity to the Kelvin wave, while the Kelvin Wave still exhibits some weak sensitivity to TC05. In

  14. Using an Adjoint Approach to Eliminate Mesh Sensitivities in Computational Design

    NASA Technical Reports Server (NTRS)

    Nielsen, Eric J.; Park, Michael A.

    2005-01-01

    An algorithm for efficiently incorporating the effects of mesh sensitivities in a computational design framework is introduced. The method is based on an adjoint approach and eliminates the need for explicit linearizations of the mesh movement scheme with respect to the geometric parameterization variables, an expense that has hindered practical large-scale design optimization using discrete adjoint methods. The effects of the mesh sensitivities can be accounted for through the solution of an adjoint problem equivalent in cost to a single mesh movement computation, followed by an explicit matrix-vector product scaling with the number of design variables and the resolution of the parameterized surface grid. The accuracy of the implementation is established and dramatic computational savings obtained using the new approach are demonstrated using several test cases. Sample design optimizations are also shown.

  15. Using an Adjoint Approach to Eliminate Mesh Sensitivities in Computational Design

    NASA Technical Reports Server (NTRS)

    Nielsen, Eric J.; Park, Michael A.

    2006-01-01

    An algorithm for efficiently incorporating the effects of mesh sensitivities in a computational design framework is introduced. The method is based on an adjoint approach and eliminates the need for explicit linearizations of the mesh movement scheme with respect to the geometric parameterization variables, an expense that has hindered practical large-scale design optimization using discrete adjoint methods. The effects of the mesh sensitivities can be accounted for through the solution of an adjoint problem equivalent in cost to a single mesh movement computation, followed by an explicit matrix-vector product scaling with the number of design variables and the resolution of the parameterized surface grid. The accuracy of the implementation is established and dramatic computational savings obtained using the new approach are demonstrated using several test cases. Sample design optimizations are also shown.

  16. Fully automatic adjoints: a robust and efficient mechanism for generating adjoint ocean models

    NASA Astrophysics Data System (ADS)

    Ham, D. A.; Farrell, P. E.; Funke, S. W.; Rognes, M. E.

    2012-04-01

    The problem of generating and maintaining adjoint models is sufficiently difficult that typically only the most advanced and well-resourced community ocean models achieve it. There are two current technologies which each suffer from their own limitations. Algorithmic differentiation, also called automatic differentiation, is employed by models such as the MITGCM [2] and the Alfred Wegener Institute model FESOM [3]. This technique is very difficult to apply to existing code, and requires a major initial investment to prepare the code for automatic adjoint generation. AD tools may also have difficulty with code employing modern software constructs such as derived data types. An alternative is to formulate the adjoint differential equation and to discretise this separately. This approach, known as the continuous adjoint and employed in ROMS [4], has the disadvantage that two different model code bases must be maintained and manually kept synchronised as the model develops. The discretisation of the continuous adjoint is not automatically consistent with that of the forward model, producing an additional source of error. The alternative presented here is to formulate the flow model in the high level language UFL (Unified Form Language) and to automatically generate the model using the software of the FEniCS project. In this approach it is the high level code specification which is differentiated, a task very similar to the formulation of the continuous adjoint [5]. However since the forward and adjoint models are generated automatically, the difficulty of maintaining them vanishes and the software engineering process is therefore robust. The scheduling and execution of the adjoint model, including the application of an appropriate checkpointing strategy is managed by libadjoint [1]. In contrast to the conventional algorithmic differentiation description of a model as a series of primitive mathematical operations, libadjoint employs a new abstraction of the simulation

  17. A new approach for developing adjoint models

    NASA Astrophysics Data System (ADS)

    Farrell, P. E.; Funke, S. W.

    2011-12-01

    Many data assimilation algorithms rely on the availability of gradients of misfit functionals, which can be efficiently computed with adjoint models. However, the development of an adjoint model for a complex geophysical code is generally very difficult. Algorithmic differentiation (AD, also called automatic differentiation) offers one strategy for simplifying this task: it takes the abstraction that a model is a sequence of primitive instructions, each of which may be differentiated in turn. While extremely successful, this low-level abstraction runs into time-consuming difficulties when applied to the whole codebase of a model, such as differentiating through linear solves, model I/O, calls to external libraries, language features that are unsupported by the AD tool, and the use of multiple programming languages. While these difficulties can be overcome, it requires a large amount of technical expertise and an intimate familiarity with both the AD tool and the model. An alternative to applying the AD tool to the whole codebase is to assemble the discrete adjoint equations and use these to compute the necessary gradients. With this approach, the AD tool must be applied to the nonlinear assembly operators, which are typically small, self-contained units of the codebase. The disadvantage of this approach is that the assembly of the discrete adjoint equations is still very difficult to perform correctly, especially for complex multiphysics models that perform temporal integration; as it stands, this approach is as difficult and time-consuming as applying AD to the whole model. In this work, we have developed a library which greatly simplifies and automates the alternate approach of assembling the discrete adjoint equations. We propose a complementary, higher-level abstraction to that of AD: that a model is a sequence of linear solves. The developer annotates model source code with library calls that build a 'tape' of the operators involved and their dependencies, and

  18. Adjoint sensitivity studies of loop current and eddy shedding in the Gulf of Mexico

    NASA Astrophysics Data System (ADS)

    Gopalakrishnan, Ganesh; Cornuelle, Bruce D.; Hoteit, Ibrahim

    2013-07-01

    Adjoint model sensitivity analyses were applied for the loop current (LC) and its eddy shedding in the Gulf of Mexico (GoM) using the MIT general circulation model (MITgcm). The circulation in the GoM is mainly driven by the energetic LC and subsequent LC eddy separation. In order to understand which ocean regions and features control the evolution of the LC, including anticyclonic warm-core eddy shedding in the GoM, forward and adjoint sensitivities with respect to previous model state and atmospheric forcing were computed using the MITgcm and its adjoint. Since the validity of the adjoint model sensitivities depends on the capability of the forward model to simulate the real LC system and the eddy shedding processes, a 5 year (2004-2008) forward model simulation was performed for the GoM using realistic atmospheric forcing, initial, and boundary conditions. This forward model simulation was compared to satellite measurements of sea-surface height (SSH) and sea-surface temperature (SST), and observed transport variability. Despite realistic mean state, standard deviations, and LC eddy shedding period, the simulated LC extension shows less variability and more regularity than the observations. However, the model is suitable for studying the LC system and can be utilized for examining the ocean influences leading to a simple, and hopefully generic LC eddy separation in the GoM. The adjoint sensitivities of the LC show influences from the Yucatan Channel (YC) flow and Loop Current Frontal Eddy (LCFE) on both LC extension and eddy separation, as suggested by earlier work. Some of the processes that control LC extension after eddy separation differ from those controlling eddy shedding, but include YC through-flow. The sensitivity remains stable for more than 30 days and moves generally upstream, entering the Caribbean Sea. The sensitivities of the LC for SST generally remain closer to the surface and move at speeds consistent with advection by the high-speed core of

  19. Wronskian Method for Bound States

    ERIC Educational Resources Information Center

    Fernandez, Francisco M.

    2011-01-01

    We propose a simple and straightforward method based on Wronskians for the calculation of bound-state energies and wavefunctions of one-dimensional quantum-mechanical problems. We explicitly discuss the asymptotic behaviour of the wavefunction and show that the allowed energies make the divergent part vanish. As illustrative examples we consider…

  20. Advances in Global Adjoint Tomography -- Massive Data Assimilation

    NASA Astrophysics Data System (ADS)

    Ruan, Y.; Lei, W.; Bozdag, E.; Lefebvre, M. P.; Smith, J. A.; Krischer, L.; Tromp, J.

    2015-12-01

    Azimuthal anisotropy and anelasticity are key to understanding a myriad of processes in Earth's interior. Resolving these properties requires accurate simulations of seismic wave propagation in complex 3-D Earth models and an iterative inversion strategy. In the wake of successes in regional studies(e.g., Chen et al., 2007; Tape et al., 2009, 2010; Fichtner et al., 2009, 2010; Chen et al.,2010; Zhu et al., 2012, 2013; Chen et al., 2015), we are employing adjoint tomography based on a spectral-element method (Komatitsch & Tromp 1999, 2002) on a global scale using the supercomputer ''Titan'' at Oak Ridge National Laboratory. After 15 iterations, we have obtained a high-resolution transversely isotropic Earth model (M15) using traveltime data from 253 earthquakes. To obtain higher resolution images of the emerging new features and to prepare the inversion for azimuthal anisotropy and anelasticity, we expanded the original dataset with approximately 4,220 additional global earthquakes (Mw5.5-7.0) --occurring between 1995 and 2014-- and downloaded 300-minute-long time series for all available data archived at the IRIS Data Management Center, ORFEUS, and F-net. Ocean Bottom Seismograph data from the last decade are also included to maximize data coverage. In order to handle the huge dataset and solve the I/O bottleneck in global adjoint tomography, we implemented a python-based parallel data processing workflow based on the newly developed Adaptable Seismic Data Format (ASDF). With the help of the data selection tool MUSTANG developed by IRIS, we cleaned our dataset and assembled event-based ASDF files for parallel processing. We have started Centroid Moment Tensors (CMT) inversions for all 4,220 earthquakes with the latest model M15, and selected high-quality data for measurement. We will statistically investigate each channel using synthetic seismograms calculated in M15 for updated CMTs and identify problematic channels. In addition to data screening, we also modified

  1. Adjoint optimization of natural convection problems: differentially heated cavity

    NASA Astrophysics Data System (ADS)

    Saglietti, Clio; Schlatter, Philipp; Monokrousos, Antonios; Henningson, Dan S.

    2016-06-01

    Optimization of natural convection-driven flows may provide significant improvements to the performance of cooling devices, but a theoretical investigation of such flows has been rarely done. The present paper illustrates an efficient gradient-based optimization method for analyzing such systems. We consider numerically the natural convection-driven flow in a differentially heated cavity with three Prandtl numbers (Pr=0.15{-}7 ) at super-critical conditions. All results and implementations were done with the spectral element code Nek5000. The flow is analyzed using linear direct and adjoint computations about a nonlinear base flow, extracting in particular optimal initial conditions using power iteration and the solution of the full adjoint direct eigenproblem. The cost function for both temperature and velocity is based on the kinetic energy and the concept of entransy, which yields a quadratic functional. Results are presented as a function of Prandtl number, time horizons and weights between kinetic energy and entransy. In particular, it is shown that the maximum transient growth is achieved at time horizons on the order of 5 time units for all cases, whereas for larger time horizons the adjoint mode is recovered as optimal initial condition. For smaller time horizons, the influence of the weights leads either to a concentric temperature distribution or to an initial condition pattern that opposes the mean shear and grows according to the Orr mechanism. For specific cases, it could also been shown that the computation of optimal initial conditions leads to a degenerate problem, with a potential loss of symmetry. In these situations, it turns out that any initial condition lying in a specific span of the eigenfunctions will yield exactly the same transient amplification. As a consequence, the power iteration converges very slowly and fails to extract all possible optimal initial conditions. According to the authors' knowledge, this behavior is illustrated here

  2. Measurements of phase response in an oscillatory reaction and deduction of components of the adjoint eigenvector

    SciTech Connect

    Millett, I.; Vance, W.; Ross, J.

    1999-10-14

    The authors present the first experiments that use the phase response method to determine components of the adjoint eigenvector (of the Jacobian matrix of the linearized system) of an oscillating reaction system. The Briggs-Rauscher reaction was studied near a supercritical Hopf bifurcation. Phase response curves for I{sup {minus}} and Mn{sup 2+} have been determined, and from them corresponding components of the adjoint eigenvector have been deduced. The relative magnitudes and difference in arguments of these components agree reasonably well with those from a reduced model of the Briggs-Rauscher reaction, whereas agreement with results from quenching experiments is mixed.

  3. NEMOTAM: tangent and adjoint models for the ocean modelling platform NEMO

    NASA Astrophysics Data System (ADS)

    Vidard, A.; Bouttier, P.-A.; Vigilant, F.

    2014-10-01

    The tangent linear and adjoint model (TAM) are efficient tools to analyse and to control dynamical systems such as NEMO. They can be involved in a large range of applications such as sensitivity analysis, parameter estimation or the computation of characteristics vectors. TAM is also required by the 4-D-VAR algorithm which is one of the major method in Data Assimilation. This paper describes the development and the validation of the Tangent linear and Adjoint Model for the NEMO ocean modelling platform (NEMOTAM). The diagnostic tools that are available alongside NEMOTAM are detailed and discussed and several applications are also presented.

  4. NEMOTAM: tangent and adjoint models for the ocean modelling platform NEMO

    NASA Astrophysics Data System (ADS)

    Vidard, A.; Bouttier, P.-A.; Vigilant, F.

    2015-04-01

    Tangent linear and adjoint models (TAMs) are efficient tools to analyse and to control dynamical systems such as NEMO. They can be involved in a large range of applications such as sensitivity analysis, parameter estimation or the computation of characteristic vectors. A TAM is also required by the 4D-Var algorithm, which is one of the major methods in data assimilation. This paper describes the development and the validation of the tangent linear and adjoint model for the NEMO ocean modelling platform (NEMOTAM). The diagnostic tools that are available alongside NEMOTAM are detailed and discussed, and several applications are also presented.

  5. Adjoint based data assimilation for phase field model using second order information of a posterior distribution

    NASA Astrophysics Data System (ADS)

    Ito, Shin-Ichi; Nagao, Hiromichi; Yamanaka, Akinori; Tsukada, Yuhki; Koyama, Toshiyuki; Inoue, Junya

    Phase field (PF) method, which phenomenologically describes dynamics of microstructure evolutions during solidification and phase transformation, has progressed in the fields of hydromechanics and materials engineering. How to determine, based on observation data, an initial state and model parameters involved in a PF model is one of important issues since previous estimation methods require too much computational cost. We propose data assimilation (DA), which enables us to estimate the parameters and states by integrating the PF model and observation data on the basis of the Bayesian statistics. The adjoint method implemented on DA not only finds an optimum solution by maximizing a posterior distribution but also evaluates the uncertainty in the estimations by utilizing the second order information of the posterior distribution. We carried out an estimation test using synthetic data generated by the two-dimensional Kobayashi's PF model. The proposed method is confirmed to reproduce the true initial state and model parameters we assume in advance, and simultaneously estimate their uncertainties due to quality and quantity of the data. This result indicates that the proposed method is capable of suggesting the experimental design to achieve the required accuracy.

  6. Generalized uncertainty principle and self-adjoint operators

    SciTech Connect

    Balasubramanian, Venkat; Das, Saurya; Vagenas, Elias C.

    2015-09-15

    In this work we explore the self-adjointness of the GUP-modified momentum and Hamiltonian operators over different domains. In particular, we utilize the theorem by von-Neumann for symmetric operators in order to determine whether the momentum and Hamiltonian operators are self-adjoint or not, or they have self-adjoint extensions over the given domain. In addition, a simple example of the Hamiltonian operator describing a particle in a box is given. The solutions of the boundary conditions that describe the self-adjoint extensions of the specific Hamiltonian operator are obtained.

  7. Coupling of Monte Carlo adjoint leakages with three-dimensional discrete ordinates forward fluences

    SciTech Connect

    Slater, C.O.; Lillie, R.A.; Johnson, J.O.; Simpson, D.B.

    1998-04-01

    A computer code, DRC3, has been developed for coupling Monte Carlo adjoint leakages with three-dimensional discrete ordinates forward fluences in order to solve a special category of geometrically-complex deep penetration shielding problems. The code extends the capabilities of earlier methods that coupled Monte Carlo adjoint leakages with two-dimensional discrete ordinates forward fluences. The problems involve the calculation of fluences and responses in a perturbation to an otherwise simple two- or three-dimensional radiation field. In general, the perturbation complicates the geometry such that it cannot be modeled exactly using any of the discrete ordinates geometry options and thus a direct discrete ordinates solution is not possible. Also, the calculation of radiation transport from the source to the perturbation involves deep penetration. One approach to solving such problems is to perform the calculations in three steps: (1) a forward discrete ordinates calculation, (2) a localized adjoint Monte Carlo calculation, and (3) a coupling of forward fluences from the first calculation with adjoint leakages from the second calculation to obtain the response of interest (fluence, dose, etc.). A description of this approach is presented along with results from test problems used to verify the method. The test problems that were selected could also be solved directly by the discrete ordinates method. The good agreement between the DRC3 results and the direct-solution results verify the correctness of DRC3.

  8. Spectral-Element Seismic Wave Propagation Codes for both Forward Modeling in Complex Media and Adjoint Tomography

    NASA Astrophysics Data System (ADS)

    Smith, J. A.; Peter, D. B.; Tromp, J.; Komatitsch, D.; Lefebvre, M. P.

    2015-12-01

    We present both SPECFEM3D_Cartesian and SPECFEM3D_GLOBE open-source codes, representing high-performance numerical wave solvers simulating seismic wave propagation for local-, regional-, and global-scale application. These codes are suitable for both forward propagation in complex media and tomographic imaging. Both solvers compute highly accurate seismic wave fields using the continuous Galerkin spectral-element method on unstructured meshes. Lateral variations in compressional- and shear-wave speeds, density, as well as 3D attenuation Q models, topography and fluid-solid coupling are all readily included in both codes. For global simulations, effects due to rotation, ellipticity, the oceans, 3D crustal models, and self-gravitation are additionally included. Both packages provide forward and adjoint functionality suitable for adjoint tomography on high-performance computing architectures. We highlight the most recent release of the global version which includes improved performance, simultaneous MPI runs, OpenCL and CUDA support via an automatic source-to-source transformation library (BOAST), parallel I/O readers and writers for databases using ADIOS and seismograms using the recently developed Adaptable Seismic Data Format (ASDF) with built-in provenance. This makes our spectral-element solvers current state-of-the-art, open-source community codes for high-performance seismic wave propagation on arbitrarily complex 3D models. Together with these solvers, we provide full-waveform inversion tools to image the Earth's interior at unprecedented resolution.

  9. Elementary operators on self-adjoint operators

    NASA Astrophysics Data System (ADS)

    Molnar, Lajos; Semrl, Peter

    2007-03-01

    Let H be a Hilbert space and let and be standard *-operator algebras on H. Denote by and the set of all self-adjoint operators in and , respectively. Assume that and are surjective maps such that M(AM*(B)A)=M(A)BM(A) and M*(BM(A)B)=M*(B)AM*(B) for every pair , . Then there exist an invertible bounded linear or conjugate-linear operator and a constant c[set membership, variant]{-1,1} such that M(A)=cTAT*, , and M*(B)=cT*BT, .

  10. Development of CO2 inversion system based on the adjoint of the global coupled transport model

    NASA Astrophysics Data System (ADS)

    Belikov, Dmitry; Maksyutov, Shamil; Chevallier, Frederic; Kaminski, Thomas; Ganshin, Alexander; Blessing, Simon

    2014-05-01

    We present the development of an inverse modeling system employing an adjoint of the global coupled transport model consisting of the National Institute for Environmental Studies (NIES) Eulerian transport model (TM) and the Lagrangian plume diffusion model (LPDM) FLEXPART. NIES TM is a three-dimensional atmospheric transport model, which solves the continuity equation for a number of atmospheric tracers on a grid spanning the entire globe. Spatial discretization is based on a reduced latitude-longitude grid and a hybrid sigma-isentropic coordinate in the vertical. NIES TM uses a horizontal resolution of 2.5°×2.5°. However, to resolve synoptic-scale tracer distributions and to have the ability to optimize fluxes at resolutions of 0.5° and higher we coupled NIES TM with the Lagrangian model FLEXPART. The Lagrangian component of the forward and adjoint models uses precalculated responses of the observed concentration to the surface fluxes and 3-D concentrations field simulated with the FLEXPART model. NIES TM and FLEXPART are driven by JRA-25/JCDAS reanalysis dataset. Construction of the adjoint of the Lagrangian part is less complicated, as LPDMs calculate the sensitivity of measurements to the surrounding emissions field by tracking a large number of "particles" backwards in time. Developing of the adjoint to Eulerian part was performed with automatic differentiation tool the Transformation of Algorithms in Fortran (TAF) software (http://www.FastOpt.com). This method leads to the discrete adjoint of NIES TM. The main advantage of the discrete adjoint is that the resulting gradients of the numerical cost function are exact, even for nonlinear algorithms. The overall advantages of our method are that: 1. No code modification of Lagrangian model is required, making it applicable to combination of global NIES TM and any Lagrangian model; 2. Once run, the Lagrangian output can be applied to any chemically neutral gas; 3. High-resolution results can be obtained over

  11. Supersymmetric descendants of self-adjointly extended quantum mechanical Hamiltonians

    SciTech Connect

    Al-Hashimi, M.H.; Salman, M.; Shalaby, A.; Wiese, U.-J.

    2013-10-15

    We consider the descendants of self-adjointly extended Hamiltonians in supersymmetric quantum mechanics on a half-line, on an interval, and on a punctured line or interval. While there is a 4-parameter family of self-adjointly extended Hamiltonians on a punctured line, only a 3-parameter sub-family has supersymmetric descendants that are themselves self-adjoint. We also address the self-adjointness of an operator related to the supercharge, and point out that only a sub-class of its most general self-adjoint extensions is physical. Besides a general characterization of self-adjoint extensions and their supersymmetric descendants, we explicitly consider concrete examples, including a particle in a box with general boundary conditions, with and without an additional point interaction. We also discuss bulk-boundary resonances and their manifestation in the supersymmetric descendant. -- Highlights: •Self-adjoint extension theory and contact interactions. •Application of self-adjoint extensions to supersymmetry. •Contact interactions in finite volume with Robin boundary condition.

  12. On the formulation of sea-ice models. Part 2: Lessons from multi-year adjoint sea-ice export sensitivities through the Canadian Arctic Archipelago

    NASA Astrophysics Data System (ADS)

    Heimbach, Patick; Menemenlis, Dimitris; Losch, Martin; Campin, Jean-Michel; Hill, Chris

    The adjoint of an ocean general circulation model is at the heart of the ocean state estimation system of the Estimating the Circulation and Climate of the Ocean (ECCO) project. As part of an ongoing effort to extend ECCO to a coupled ocean/sea-ice estimation system, a dynamic and thermodynamic sea-ice model has been developed for the Massachusetts Institute of Technology general circulation model (MITgcm). One key requirement is the ability to generate, by means of automatic differentiation (AD), tangent linear (TLM) and adjoint (ADM) model code for the coupled MITgcm ocean/sea-ice system. This second part of a two-part paper describes aspects of the adjoint model. The adjoint ocean and sea-ice model is used to calculate transient sensitivities of solid (ice and snow) freshwater export through Lancaster Sound in the Canadian Arctic Archipelago (CAA). The adjoint state provides a complementary view of the dynamics. In particular, the transient, multi-year sensitivity patterns reflect dominant pathways and propagation timescales through the CAA as resolved by the model, thus shedding light on causal relationships, in the model, across the Archipelago. The computational cost of inferring such causal relationships from forward model diagnostics alone would be prohibitive. The role of the exact model trajectory around which the adjoint is calculated (and therefore of the exactness of the adjoint) is exposed through calculations using free-slip vs no-slip lateral boundary conditions. Effective ice thickness, sea surface temperature, and precipitation sensitivities, are discussed in detail as examples of the coupled sea-ice/ocean and atmospheric forcing control space. To test the reliability of the adjoint, finite-difference perturbation experiments were performed for each of these elements and the cost perturbations were compared to those "predicted" by the adjoint. Overall, remarkable qualitative and quantitative agreement is found. In particular, the adjoint correctly

  13. Using adjoint-based optimization to study wing flexibility in flapping flight

    NASA Astrophysics Data System (ADS)

    Wei, Mingjun; Xu, Min; Dong, Haibo

    2014-11-01

    In the study of flapping-wing flight of birds and insects, it is important to understand the impact of wing flexibility/deformation on aerodynamic performance. However, the large control space from the complexity of wing deformation and kinematics makes usual parametric study very difficult or sometimes impossible. Since the adjoint-based approach for sensitivity study and optimization strategy is a process with its cost independent of the number of input parameters, it becomes an attractive approach in our study. Traditionally, adjoint equation and sensitivity are derived in a fluid domain with fixed solid boundaries. Moving boundary is only allowed when its motion is not part of control effort. Otherwise, the derivation becomes either problematic or too complex to be feasible. Using non-cylindrical calculus to deal with boundary deformation solves this problem in a very simple and still mathematically rigorous manner. Thus, it allows to apply adjoint-based optimization in the study of flapping wing flexibility. We applied the ``improved'' adjoint-based method to study the flexibility of both two-dimensional and three-dimensional flapping wings, where the flapping trajectory and deformation are described by either model functions or real data from the flight of dragonflies. Supported by AFOSR.

  14. The MASH 1.0 code system: Utilization of morse in the adjoint mode

    SciTech Connect

    Johnson, J.O.; Santoro, R.T.

    1993-06-01

    The Monte Carlo Adjoint Shielding Code System -- MASH 1.0, principally developed at Oak Ridge National Laboratory (ORNL), represents an advanced method of calculating neutron and gamma-ray environments and radiation protection factors for complex shielding configurations by coupling a forward discrete ordinates radiation environment (i.e. air-over-ground) transport calculation with an adjoint Monte Carlo treatment of the shielding geometry. The primary application to date has been to determine the radiation shielding characteristics of armored vehicles exposed to prompt radiation from a nuclear weapon detonation. Other potential applications include analyses of the mission equipment associated with space exploration, the civilian airline industry, and other problems associated with an external neutron and gamma-ray radiation environment. This paper will provide an overview of the MASH 1.0 code system, including the verification, validation, and application to {open_quotes}benchmark{close_quotes} experimental data. Attention will be given to the adjoint Monte Carlo calculation, the use of {open_quotes}in-group{close_quotes} biasing to control the weights of the adjoint particles, and the coupling of a new graphics package for the diagnosis of combinatorial geometry descriptions and visualization of radiation transport results.

  15. Automating adjoint wave-equation travel-time tomography using scientific workflow

    NASA Astrophysics Data System (ADS)

    Zhang, Xiaofeng; Chen, Po; Pullammanappallil, Satish

    2013-10-01

    Recent advances in commodity high-performance computing technology have dramatically reduced the computational cost for solving the seismic wave equation in complex earth structure models. As a consequence, wave-equation-based seismic tomography techniques are being actively developed and gradually adopted in routine subsurface seismic imaging practices. Wave-equation travel-time tomography is a seismic tomography technique that inverts cross-correlation travel-time misfits using full-wave Fréchet kernels computed by solving the wave equation. This technique can be implemented very efficiently using the adjoint method, in which the misfits are back-propagated from the receivers (i.e., seismometers) to produce the adjoint wave-field and the interaction between the adjoint wave-field and the forward wave-field from the seismic source gives the gradient of the objective function. Once the gradient is available, a gradient-based optimization algorithm can then be adopted to produce an optimal earth structure model that minimizes the objective function. This methodology is conceptually straightforward, but its implementation in practical situations is highly complex, error-prone and computationally demanding. In this study, we demonstrate the feasibility of automating wave-equation travel-time tomography based on the adjoint method using Kepler, an open-source software package for designing, managing and executing scientific workflows. The workflow technology allows us to abstract away much of the complexity involved in the implementation in a manner that is both robust and scalable. Our automated adjoint wave-equation travel-time tomography package has been successfully applied on a real active-source seismic dataset.

  16. Adjoint Sensitivity Analysis of Orbital Mechanics: Application to Computations of Observables' Partials with Respect to Harmonics of the Planetary Gravity Fields

    NASA Technical Reports Server (NTRS)

    Ustinov, Eugene A.; Sunseri, Richard F.

    2005-01-01

    An approach is presented to the inversion of gravity fields based on evaluation of partials of observables with respect to gravity harmonics using the solution of adjoint problem of orbital dynamics of the spacecraft. Corresponding adjoint operator is derived directly from the linear operator of the linearized forward problem of orbital dynamics. The resulting adjoint problem is similar to the forward problem and can be solved by the same methods. For given highest degree N of gravity harmonics desired, this method involves integration of N adjoint solutions as compared to integration of N2 partials of the forward solution with respect to gravity harmonics in the conventional approach. Thus, for higher resolution gravity models, this approach becomes increasingly more effective in terms of computer resources as compared to the approach based on the solution of the forward problem of orbital dynamics.

  17. Weak self-adjointness and conservation laws for a porous medium equation

    NASA Astrophysics Data System (ADS)

    Gandarias, M. L.

    2012-06-01

    The concepts of self-adjoint and quasi self-adjoint equations were introduced by Ibragimov (2006, 2007) [4,7]. In Ibragimov (2007) [6] a general theorem on conservation laws was proved. In Gandarias (2011) [3] we generalized the concept of self-adjoint and quasi self-adjoint equations by introducing the definition of weak self-adjoint equations. In this paper we find the subclasses of weak self-adjoint porous medium equations. By using the property of weak self-adjointness we construct some conservation laws associated with symmetries of the differential equation.

  18. Optimal Shape Design of Compact Heat Exchangers Based on Adjoint Analysis of Momentum and Heat Transfer

    NASA Astrophysics Data System (ADS)

    Morimoto, Kenichi; Suzuki, Yuji; Kasagi, Nobuhide

    An adjoint-based shape optimization method of heat exchangers, which takes into account the heat transfer performance with the pressure loss penalty, is proposed, and its effectiveness is examined through a series of numerical simulation. Undulated heat transfer surface is optimized under an isothermal heated condition based on the variational method with the first derivative of the cost function, which is determined by an adjoint analysis of momentum and heat transfer. When applied to a modeled heat-exchanger passage with a pair of oblique wavy walls, the present optimization method refines the duct shape so as to enhance the heat transfer while suppressing the flow separation. It is shown that the j/f factor is further increased by 4% from the best value of the initial obliquely wavy duct. The effects of the initial wave amplitude upon the shape evolution process are also investigated.

  19. Demonstration of Automatically-Generated Adjoint Code for Use in Aerodynamic Shape Optimization

    NASA Technical Reports Server (NTRS)

    Green, Lawrence; Carle, Alan; Fagan, Mike

    1999-01-01

    Gradient-based optimization requires accurate derivatives of the objective function and constraints. These gradients may have previously been obtained by manual differentiation of analysis codes, symbolic manipulators, finite-difference approximations, or existing automatic differentiation (AD) tools such as ADIFOR (Automatic Differentiation in FORTRAN). Each of these methods has certain deficiencies, particularly when applied to complex, coupled analyses with many design variables. Recently, a new AD tool called ADJIFOR (Automatic Adjoint Generation in FORTRAN), based upon ADIFOR, was developed and demonstrated. Whereas ADIFOR implements forward-mode (direct) differentiation throughout an analysis program to obtain exact derivatives via the chain rule of calculus, ADJIFOR implements the reverse-mode counterpart of the chain rule to obtain exact adjoint form derivatives from FORTRAN code. Automatically-generated adjoint versions of the widely-used CFL3D computational fluid dynamics (CFD) code and an algebraic wing grid generation code were obtained with just a few hours processing time using the ADJIFOR tool. The codes were verified for accuracy and were shown to compute the exact gradient of the wing lift-to-drag ratio, with respect to any number of shape parameters, in about the time required for 7 to 20 function evaluations. The codes have now been executed on various computers with typical memory and disk space for problems with up to 129 x 65 x 33 grid points, and for hundreds to thousands of independent variables. These adjoint codes are now used in a gradient-based aerodynamic shape optimization problem for a swept, tapered wing. For each design iteration, the optimization package constructs an approximate, linear optimization problem, based upon the current objective function, constraints, and gradient values. The optimizer subroutines are called within a design loop employing the approximate linear problem until an optimum shape is found, the design loop

  20. Efficient Construction of Discrete Adjoint Operators on Unstructured Grids Using Complex Variables

    NASA Technical Reports Server (NTRS)

    Nielsen, Eric J.; Kleb, William L.

    2005-01-01

    A methodology is developed and implemented to mitigate the lengthy software development cycle typically associated with constructing a discrete adjoint solver for aerodynamic simulations. The approach is based on a complex-variable formulation that enables straightforward differentiation of complicated real-valued functions. An automated scripting process is used to create the complex-variable form of the set of discrete equations. An efficient method for assembling the residual and cost function linearizations is developed. The accuracy of the implementation is verified through comparisons with a discrete direct method as well as a previously developed handcoded discrete adjoint approach. Comparisons are also shown for a large-scale configuration to establish the computational efficiency of the present scheme. To ultimately demonstrate the power of the approach, the implementation is extended to high temperature gas flows in chemical nonequilibrium. Finally, several fruitful research and development avenues enabled by the current work are suggested.

  1. Efficient Construction of Discrete Adjoint Operators on Unstructured Grids by Using Complex Variables

    NASA Technical Reports Server (NTRS)

    Nielsen, Eric J.; Kleb, William L.

    2005-01-01

    A methodology is developed and implemented to mitigate the lengthy software development cycle typically associated with constructing a discrete adjoint solver for aerodynamic simulations. The approach is based on a complex-variable formulation that enables straightforward differentiation of complicated real-valued functions. An automated scripting process is used to create the complex-variable form of the set of discrete equations. An efficient method for assembling the residual and cost function linearizations is developed. The accuracy of the implementation is verified through comparisons with a discrete direct method as well as a previously developed handcoded discrete adjoint approach. Comparisons are also shown for a large-scale configuration to establish the computational efficiency of the present scheme. To ultimately demonstrate the power of the approach, the implementation is extended to high temperature gas flows in chemical nonequilibrium. Finally, several fruitful research and development avenues enabled by the current work are suggested.

  2. Method for mapping charge pulses in semiconductor radiation detectors

    SciTech Connect

    Prettyman, T.H.

    1998-12-01

    An efficient method for determining the distribution of charge pulses produced by semiconductor detectors is presented. The method is based on a quasi-steady-state model for semiconductor detector operation. A complete description of the model and underlying assumptions is given. Mapping of charge pulses is accomplished by solving an adjoint carrier continuity equation. The solution of the adjoint equation yields Green`s function, a time- and position-dependent map that contains all possible charge pulses that can be produced by the detector for charge generated at discrete locations (e.g., by gamma-ray interactions). Because the map is generated by solving a single, time-dependent problem, the potential for reduction in computational effort over direct mapping methods is significant, particularly for detectors with complex electrode structures. In this paper, the adjoint equation is derived and the mapping method is illustrated for a simple case.

  3. Neural Network Training by Integration of Adjoint Systems of Equations Forward in Time

    NASA Technical Reports Server (NTRS)

    Toomarian, Nikzad (Inventor); Barhen, Jacob (Inventor)

    1999-01-01

    A method and apparatus for supervised neural learning of time dependent trajectories exploits the concepts of adjoint operators to enable computation of the gradient of an objective functional with respect to the various parameters of the network architecture in a highly efficient manner. Specifically. it combines the advantage of dramatic reductions in computational complexity inherent in adjoint methods with the ability to solve two adjoint systems of equations together forward in time. Not only is a large amount of computation and storage saved. but the handling of real-time applications becomes also possible. The invention has been applied it to two examples of representative complexity which have recently been analyzed in the open literature and demonstrated that a circular trajectory can be learned in approximately 200 iterations compared to the 12000 reported in the literature. A figure eight trajectory was achieved in under 500 iterations compared to 20000 previously required. Tbc trajectories computed using our new method are much closer to the target trajectories than was reported in previous studies.

  4. Neural network training by integration of adjoint systems of equations forward in time

    NASA Technical Reports Server (NTRS)

    Toomarian, Nikzad (Inventor); Barhen, Jacob (Inventor)

    1992-01-01

    A method and apparatus for supervised neural learning of time dependent trajectories exploits the concepts of adjoint operators to enable computation of the gradient of an objective functional with respect to the various parameters of the network architecture in a highly efficient manner. Specifically, it combines the advantage of dramatic reductions in computational complexity inherent in adjoint methods with the ability to solve two adjoint systems of equations together forward in time. Not only is a large amount of computation and storage saved, but the handling of real-time applications becomes also possible. The invention has been applied it to two examples of representative complexity which have recently been analyzed in the open literature and demonstrated that a circular trajectory can be learned in approximately 200 iterations compared to the 12000 reported in the literature. A figure eight trajectory was achieved in under 500 iterations compared to 20000 previously required. The trajectories computed using our new method are much closer to the target trajectories than was reported in previous studies.

  5. Adjoint equations and analysis of complex systems: Application to virus infection modelling

    NASA Astrophysics Data System (ADS)

    Marchuk, G. I.; Shutyaev, V.; Bocharov, G.

    2005-12-01

    Recent development of applied mathematics is characterized by ever increasing attempts to apply the modelling and computational approaches across various areas of the life sciences. The need for a rigorous analysis of the complex system dynamics in immunology has been recognized since more than three decades ago. The aim of the present paper is to draw attention to the method of adjoint equations. The methodology enables to obtain information about physical processes and examine the sensitivity of complex dynamical systems. This provides a basis for a better understanding of the causal relationships between the immune system's performance and its parameters and helps to improve the experimental design in the solution of applied problems. We show how the adjoint equations can be used to explain the changes in hepatitis B virus infection dynamics between individual patients.

  6. Towards efficient backward-in-time adjoint computations using data compression techniques

    SciTech Connect

    Cyr, E. C.; Shadid, J. N.; Wildey, T.

    2014-12-16

    In the context of a posteriori error estimation for nonlinear time-dependent partial differential equations, the state-of-the-practice is to use adjoint approaches which require the solution of a backward-in-time problem defined by a linearization of the forward problem. One of the major obstacles in the practical application of these approaches, we found, is the need to store, or recompute, the forward solution to define the adjoint problem and to evaluate the error representation. Our study considers the use of data compression techniques to approximate forward solutions employed in the backward-in-time integration. The development derives an error representation that accounts for the difference between the standard-approach and the compressed approximation of the forward solution. This representation is algorithmically similar to the standard representation and only requires the computation of the quantity of interest for the forward solution and the data-compressed reconstructed solution (i.e. scalar quantities that can be evaluated as the forward problem is integrated). This approach is then compared with existing techniques, such as checkpointing and time-averaged adjoints. Lastly, we provide numerical results indicating the potential efficiency of our approach on a transient diffusion–reaction equation and on the Navier–Stokes equations. These results demonstrate memory compression ratios up to 450×450× while maintaining reasonable accuracy in the error-estimates.

  7. Towards efficient backward-in-time adjoint computations using data compression techniques

    DOE PAGES

    Cyr, E. C.; Shadid, J. N.; Wildey, T.

    2014-12-16

    In the context of a posteriori error estimation for nonlinear time-dependent partial differential equations, the state-of-the-practice is to use adjoint approaches which require the solution of a backward-in-time problem defined by a linearization of the forward problem. One of the major obstacles in the practical application of these approaches, we found, is the need to store, or recompute, the forward solution to define the adjoint problem and to evaluate the error representation. Our study considers the use of data compression techniques to approximate forward solutions employed in the backward-in-time integration. The development derives an error representation that accounts for themore » difference between the standard-approach and the compressed approximation of the forward solution. This representation is algorithmically similar to the standard representation and only requires the computation of the quantity of interest for the forward solution and the data-compressed reconstructed solution (i.e. scalar quantities that can be evaluated as the forward problem is integrated). This approach is then compared with existing techniques, such as checkpointing and time-averaged adjoints. Lastly, we provide numerical results indicating the potential efficiency of our approach on a transient diffusion–reaction equation and on the Navier–Stokes equations. These results demonstrate memory compression ratios up to 450×450× while maintaining reasonable accuracy in the error-estimates.« less

  8. Baryogenesis via leptogenesis in adjoint SU(5)

    SciTech Connect

    Blanchet, Steve; Fileviez Perez, Pavel E-mail: fileviez@physics.wisc.edu

    2008-08-15

    The possibility of explaining the baryon asymmetry in the Universe through the leptogenesis mechanism in the context of adjoint SU(5) is investigated. In this model neutrino masses are generated through the type I and type III seesaw mechanisms, and the field responsible for the type III seesaw, called {rho}{sub 3}, generates the B-L asymmetry needed to satisfy the observed value of the baryon asymmetry in the Universe. We find that the CP asymmetry originates only from the vertex correction, since the self-energy contribution is not present. When neutrino masses have a normal hierarchy, successful leptogenesis is possible for 10{sup 11} GeV{approx}

  9. Adjoint estimation of ozone climate penalties

    NASA Astrophysics Data System (ADS)

    Zhao, Shunliu; Pappin, Amanda J.; Morteza Mesbah, S.; Joyce Zhang, J. Y.; MacDonald, Nicole L.; Hakami, Amir

    2013-10-01

    adjoint of a regional chemical transport model is used to calculate location-specific temperature influences (climate penalties) on two policy-relevant ozone metrics: concentrations in polluted regions (>65 ppb) and short-term mortality in Canada and the U.S. Temperature influences through changes in chemical reaction rates, atmospheric moisture content, and biogenic emissions exhibit significant spatial variability. In particular, high-NOx, polluted regions are prominently distinguished by substantial climate penalties (up to 6.2 ppb/K in major urban areas) as a result of large temperature influences through increased biogenic emissions and nonnegative water vapor sensitivities. Temperature influences on ozone mortality, when integrated across the domain, result in 369 excess deaths/K in Canada and the U.S. over a summer season—an impact comparable to a 5% change in anthropogenic NOx emissions. As such, we suggest that NOx control can be also regarded as a climate change adaptation strategy with regard to ozone air quality.

  10. Big Data Challenges in Global Seismic 'Adjoint Tomography' (Invited)

    NASA Astrophysics Data System (ADS)

    Tromp, J.; Bozdag, E.; Krischer, L.; Lefebvre, M.; Lei, W.; Smith, J.

    2013-12-01

    The challenge of imaging Earth's interior on a global scale is closely linked to the challenge of handling large data sets. The related iterative workflow involves five distinct phases, namely, 1) data gathering and culling, 2) synthetic seismogram calculations, 3) pre-processing (time-series analysis and time-window selection), 4) data assimilation and adjoint calculations, 5) post-processing (pre-conditioning, regularization, model update). In order to implement this workflow on modern high-performance computing systems, a new seismic data format is being developed. The Adaptable Seismic Data Format (ASDF) is designed to replace currently used data formats with a more flexible format that allows for fast parallel I/O. The metadata is divided into abstract categories, such as "source" and "receiver", along with provenance information for complete reproducibility. The structure of ASDF is designed keeping in mind three distinct applications: earthquake seismology, seismic interferometry, and exploration seismology. Existing time-series analysis tool kits, such as SAC and ObsPy, can be easily interfaced with ASDF so that seismologists can use robust, previously developed software packages. ASDF accommodates an automated, efficient workflow for global adjoint tomography. Manually managing the large number of simulations associated with the workflow can rapidly become a burden, especially with increasing numbers of earthquakes and stations. Therefore, it is of importance to investigate the possibility of automating the entire workflow. Scientific Workflow Management Software (SWfMS) allows users to execute workflows almost routinely. SWfMS provides additional advantages. In particular, it is possible to group independent simulations in a single job to fit the available computational resources. They also give a basic level of fault resilience as the workflow can be resumed at the correct state preceding a failure. Some of the best candidates for our particular workflow

  11. a Generalized Albedo Option for Forward and Adjoint Monte Carlo Calculations

    NASA Astrophysics Data System (ADS)

    Gomes, Itacil Chiari

    1991-02-01

    The advisability of using the albedo procedure for the Monte Carlo solution of deep penetration shielding problems which have ducts and other penetrations is investigated. It is generally accepted that the use of albedo data can dramatically improve the computational efficiency of certain Monte Carlo calculations--however the accuracy of these results may be unacceptable because of lost information during the albedo event and serious errors in the available differential albedo data. This study has been done to evaluate and appropriately modify the MORSE/BREESE package, to develop new methods for generating the required albedo data, and to extend the adjoint capability to the albedo-modified calculations. The major modifications include an option to save for further use information that would be lost at the albedo event, an option to displace the emergent point during an albedo event, and an option to read spatially -dependent albedo data for both forward and adjoint calculations --which includes the emergent point as a new random variable to be selected during an albedo reflection event. The theoretical basis for using TORT-generated forward albedo information to produce adjuncton-albedos is derived. The MORSE/STORM code was developed to perform both forward and adjoint modes of analysis using spatially-dependent albedo data. The results obtained using the MORSE/STORM code package for both forward and adjoint modes were compared with benchmark solutions--excellent agreements along with improved computational efficiencies were achieved demonstrating the full utilization of the albedo option in the MORSE code.

  12. Receptivity in parallel flows: An adjoint approach

    NASA Technical Reports Server (NTRS)

    Hill, D. Christopher

    1993-01-01

    Linear receptivity studies in parallel flows are aimed at understanding how external forcing couples to the natural unstable motions which a flow can support. The vibrating ribbon problem models the original Schubauer and Skramstad boundary layer experiment and represents the classic boundary layer receptivity problem. The process by which disturbances are initiated in convectively-unstable jets and shear layers has also received attention. Gaster was the first to handle the boundary layer analysis with the recognition that spatial modes, rather than temporal modes, were relevant when studying convectively-unstable flows that are driven by a time-harmonic source. The amplitude of the least stable spatial mode, far downstream of the source, is related to the source strength by a coupling coefficient. The determination of this coefficient is at the heart of this type of linear receptivity study. The first objective of the present study was to determine whether the various wave number derivative factors, appearing in the coupling coefficients for linear receptivity problems, could be reexpressed in a simpler form involving adjoint eigensolutions. Secondly, it was hoped that the general nature of this simplification could be shown; indeed, a rather elegant characterization of the receptivity properties of spatial instabilities does emerge. The analysis is quite distinct from the usual Fourier-inversion procedures, although a detailed knowledge of the spectrum of the Orr-Sommerfeld equation is still required. Since the cylinder wake analysis proved very useful in addressing control considerations, the final objective was to provide a foundation upon which boundary layer control theory may be developed.

  13. Nonradiating sources with connections to the adjoint problem

    SciTech Connect

    Marengo, Edwin A.; Devaney, Anthony J.

    2004-09-01

    A general description of localized nonradiating (NR) sources whose generated fields are confined (nonzero only) within the source's support is developed that is applicable to any linear partial differential equation (PDE) including the usual PDEs of wave theory (e.g., the Helmholtz equation and the vector wave equation) as well as other PDEs arising in other disciplines. This description, which holds for both formally self-adjoint and non-self-adjoint linear partial differential operators (PDOs), is derived in the context of both the governing PDE and the corresponding adjoint PDE of the associated adjoint problem. It is shown that a necessary and sufficient condition for a source to be NR is that it obeys an orthogonality relation with respect to any solution in the source's support of the corresponding homogeneous adjoint PDE. For real linear PDOs, this description takes on a more relaxed form where, in addition to the previous necessary and sufficient condition, the obeying of a complementary orthogonality relation with respect to any solution in the source's support of the homogeneous form of the same governing PDE is also both necessary and sufficient for the source to be NR.

  14. A variational level set method for the topology optimization of steady-state Navier Stokes flow

    NASA Astrophysics Data System (ADS)

    Zhou, Shiwei; Li, Qing

    2008-12-01

    The smoothness of topological interfaces often largely affects the fluid optimization and sometimes makes the density-based approaches, though well established in structural designs, inadequate. This paper presents a level-set method for topology optimization of steady-state Navier-Stokes flow subject to a specific fluid volume constraint. The solid-fluid interface is implicitly characterized by a zero-level contour of a higher-order scalar level set function and can be naturally transformed to other configurations as its host moves. A variational form of the cost function is constructed based upon the adjoint variable and Lagrangian multiplier techniques. To satisfy the volume constraint effectively, the Lagrangian multiplier derived from the first-order approximation of the cost function is amended by the bisection algorithm. The procedure allows evolving initial design to an optimal shape and/or topology by solving the Hamilton-Jacobi equation. Two classes of benchmarking examples are presented in this paper: (1) periodic microstructural material design for the maximum permeability; and (2) topology optimization of flow channels for minimizing energy dissipation. A number of 2D and 3D examples well demonstrated the feasibility and advantage of the level-set method in solving fluid-solid shape and topology optimization problems.

  15. A Posteriori Analysis for Hydrodynamic Simulations Using Adjoint Methodologies

    SciTech Connect

    Woodward, C S; Estep, D; Sandelin, J; Wang, H

    2009-02-26

    This report contains results of analysis done during an FY08 feasibility study investigating the use of adjoint methodologies for a posteriori error estimation for hydrodynamics simulations. We developed an approach to adjoint analysis for these systems through use of modified equations and viscosity solutions. Targeting first the 1D Burgers equation, we include a verification of the adjoint operator for the modified equation for the Lax-Friedrichs scheme, then derivations of an a posteriori error analysis for a finite difference scheme and a discontinuous Galerkin scheme applied to this problem. We include some numerical results showing the use of the error estimate. Lastly, we develop a computable a posteriori error estimate for the MAC scheme applied to stationary Navier-Stokes.

  16. Learning a trajectory using adjoint functions and teacher forcing

    NASA Technical Reports Server (NTRS)

    Toomarian, Nikzad B.; Barhen, Jacob

    1992-01-01

    A new methodology for faster supervised temporal learning in nonlinear neural networks is presented which builds upon the concept of adjoint operators to allow fast computation of the gradients of an error functional with respect to all parameters of the neural architecture, and exploits the concept of teacher forcing to incorporate information on the desired output into the activation dynamics. The importance of the initial or final time conditions for the adjoint equations is discussed. A new algorithm is presented in which the adjoint equations are solved simultaneously (i.e., forward in time) with the activation dynamics of the neural network. We also indicate how teacher forcing can be modulated in time as learning proceeds. The results obtained show that the learning time is reduced by one to two orders of magnitude with respect to previously published results, while trajectory tracking is significantly improved. The proposed methodology makes hardware implementation of temporal learning attractive for real-time applications.

  17. Diffusion Acceleration Schemes for Self-Adjoint Angular Flux Formulation with a Void Treatment

    SciTech Connect

    Yaqi Wang; Hongbin Zhang; Richard C. Martineau

    2014-02-01

    A Galerkin weak form for the monoenergetic neutron transport equation with a continuous finite element method and discrete ordinate method is developed based on self-adjoint angular flux formulation. This weak form is modified for treating void regions. A consistent diffusion scheme is developed with projection. Correction terms of the diffusion scheme are derived to reproduce the transport scalar flux. A source iteration that decouples the solution of all directions with both linear and nonlinear diffusion accelerations is developed and demonstrated. One-dimensional Fourier analysis is conducted to demonstrate the stability of the linear and nonlinear diffusion accelerations. Numerical results of these schemes are presented.

  18. Non-self-adjoint hamiltonians defined by Riesz bases

    SciTech Connect

    Bagarello, F.; Inoue, A.; Trapani, C.

    2014-03-15

    We discuss some features of non-self-adjoint Hamiltonians with real discrete simple spectrum under the assumption that the eigenvectors form a Riesz basis of Hilbert space. Among other things, we give conditions under which these Hamiltonians can be factorized in terms of generalized lowering and raising operators.

  19. Adjoint electron-photon transport Monte Carlo calculations with ITS

    SciTech Connect

    Lorence, L.J.; Kensek, R.P.; Halbleib, J.A.; Morel, J.E.

    1995-02-01

    A general adjoint coupled electron-photon Monte Carlo code for solving the Boltzmann-Fokker-Planck equation has recently been created. It is a modified version of ITS 3.0, a coupled electronphoton Monte Carlo code that has world-wide distribution. The applicability of the new code to radiation-interaction problems of the type found in space environments is demonstrated.

  20. Assimilating Remote Ammonia Observations with a Refined Aerosol Thermodynamics Adjoint"

    EPA Science Inventory

    Ammonia emissions parameters in North America can be refined in order to improve the evaluation of modeled concentrations against observations. Here, we seek to do so by developing and applying the GEOS-Chem adjoint nested over North America to conductassimilation of observations...

  1. Constrained Multipoint Aerodynamic Shape Optimization Using an Adjoint Formulation and Parallel Computers

    NASA Technical Reports Server (NTRS)

    Reuther, James; Jameson, Antony; Alonso, Juan Jose; Rimlinger, Mark J.; Saunders, David

    1997-01-01

    An aerodynamic shape optimization method that treats the design of complex aircraft configurations subject to high fidelity computational fluid dynamics (CFD), geometric constraints and multiple design points is described. The design process will be greatly accelerated through the use of both control theory and distributed memory computer architectures. Control theory is employed to derive the adjoint differential equations whose solution allows for the evaluation of design gradient information at a fraction of the computational cost required by previous design methods. The resulting problem is implemented on parallel distributed memory architectures using a domain decomposition approach, an optimized communication schedule, and the MPI (Message Passing Interface) standard for portability and efficiency. The final result achieves very rapid aerodynamic design based on a higher order CFD method. In order to facilitate the integration of these high fidelity CFD approaches into future multi-disciplinary optimization (NW) applications, new methods must be developed which are capable of simultaneously addressing complex geometries, multiple objective functions, and geometric design constraints. In our earlier studies, we coupled the adjoint based design formulations with unconstrained optimization algorithms and showed that the approach was effective for the aerodynamic design of airfoils, wings, wing-bodies, and complex aircraft configurations. In many of the results presented in these earlier works, geometric constraints were satisfied either by a projection into feasible space or by posing the design space parameterization such that it automatically satisfied constraints. Furthermore, with the exception of reference 9 where the second author initially explored the use of multipoint design in conjunction with adjoint formulations, our earlier works have focused on single point design efforts. Here we demonstrate that the same methodology may be extended to treat

  2. Aerodynamic Shape Optimization of Complex Aircraft Configurations via an Adjoint Formulation

    NASA Technical Reports Server (NTRS)

    Reuther, James; Jameson, Antony; Farmer, James; Martinelli, Luigi; Saunders, David

    1996-01-01

    This work describes the implementation of optimization techniques based on control theory for complex aircraft configurations. Here control theory is employed to derive the adjoint differential equations, the solution of which allows for a drastic reduction in computational costs over previous design methods (13, 12, 43, 38). In our earlier studies (19, 20, 22, 23, 39, 25, 40, 41, 42) it was shown that this method could be used to devise effective optimization procedures for airfoils, wings and wing-bodies subject to either analytic or arbitrary meshes. Design formulations for both potential flows and flows governed by the Euler equations have been demonstrated, showing that such methods can be devised for various governing equations (39, 25). In our most recent works (40, 42) the method was extended to treat wing-body configurations with a large number of mesh points, verifying that significant computational savings can be gained for practical design problems. In this paper the method is extended for the Euler equations to treat complete aircraft configurations via a new multiblock implementation. New elements include a multiblock-multigrid flow solver, a multiblock-multigrid adjoint solver, and a multiblock mesh perturbation scheme. Two design examples are presented in which the new method is used for the wing redesign of a transonic business jet.

  3. Adjoint gamma ray estimation to the surface of a cylinder: analysis of a remote reprocessng facility

    SciTech Connect

    Cramer, S.N.

    1981-07-01

    The next event estimator in the MORSE multigroup Monte Carlo code has been extended to include Klein-Nishina scattering and annihilation radiation from pair production for both the forward and adjoint modes of calculation. A formulation for the solid angle subtended at a point by a cylinder has also been used in the estimator. These procedures have been included in the investigation of the gamma ray environment in the design of a remote fuel reprocessing facility. Calculational results are presented which indicate the validity and efficiency of the developed methods as compared to those in standard use.

  4. Nonlinear self-adjointness and invariant solutions of a 2D Rossby wave equation

    NASA Astrophysics Data System (ADS)

    Cimpoiasu, Rodica; Constantinescu, Radu

    2014-02-01

    The paper investigates the nonlinear self-adjointness of the nonlinear inviscid barotropic nondivergent vorticity equation in a beta-plane. It is a particular form of Rossby equation which does not possess variational structure and it is studied using a recently method developed by Ibragimov. The conservation laws associated with the infinite-dimensional symmetry Lie algebra models are constructed and analyzed. Based on this Lie algebra, some classes of similarity invariant solutions with nonconstant linear and nonlinear shears are obtained. It is also shown how one of the conservation laws generates a particular wave solution of this equation.

  5. Transient sensitivities of sea ice export through the Canadian Arctic Archipelago inferred from a coupled ocean/sea-ice adjoint model

    NASA Astrophysics Data System (ADS)

    Heimbach, P.; Losch, M.; Menemenlis, D.; Campin, J.; Hill, C.

    2008-12-01

    The sensitivity of sea-ice export through the Canadian Arctic Archipelago (CAA), measured in terms of its solid freshwater export through Lancaster Sound, to changes in various elements of the ocean and sea-ice state, and to elements of the atmospheric forcing fields through time and space is assessed by means of a coupled ocean/sea-ice adjoint model. The adjoint model furnishes full spatial sensitivity maps (also known as Lagrange multipliers) of the export metric to a variety of model variables at any chosen point in time, providing the unique capability to quantify major drivers of sea-ice export variability. The underlying model is the MIT ocean general circulation model (MITgcm), which is coupled to a Hibler-type dynamic/thermodynamic sea-ice model. The configuration is based on the Arctic face of the ECCO3 high-resolution cubed-sphere model, but coarsened to 36-km horizontal grid spacing. The adjoint of the coupled system has been derived by means of automatic differentiation using the software tool TAF. Finite perturbation simulations are performed to check the information provided by the adjoint. The sea-ice model's performance in the presence of narrow straits is assessed with different sea-ice lateral boundary conditions. The adjoint sensitivity clearly exposes the role of the model trajectory and the transient nature of the problem. The complex interplay between forcing, dynamics, and boundary condition is demonstrated in the comparison between the different calculations. The study is a step towards fully coupled adjoint-based ocean/sea-ice state estimation at basin to global scales as part of the ECCO efforts.

  6. Adjoint free four-dimensional variational data assimilation for a storm surge model of the German North Sea

    NASA Astrophysics Data System (ADS)

    Zheng, Xiangyang; Mayerle, Roberto; Xing, Qianguo; Fernández Jaramillo, José Manuel

    2016-08-01

    In this paper, a data assimilation scheme based on the adjoint free Four-Dimensional Variational(4DVar) method is applied to an existing storm surge model of the German North Sea. To avoid the need of an adjoint model, an ensemble-like method to explicitly represent the linear tangent equation is adopted. Results of twin experiments have shown that the method is able to recover the contaminated low dimension model parameters to their true values. The data assimilation scheme was applied to a severe storm surge event which occurred in the North Sea in December 5, 2013. By adjusting wind drag coefficient, the predictive ability of the model increased significantly. Preliminary experiments have shown that an increase in the predictive ability is attained by narrowing the data assimilation time window.

  7. Mapping Emissions that Contribute to Air Pollution Using Adjoint Sensitivity Analysis

    NASA Astrophysics Data System (ADS)

    Bastien, L. A. J.; Mcdonald, B. C.; Brown, N. J.; Harley, R.

    2014-12-01

    The adjoint of the Community Multiscale Air Quality model (CMAQ) is used to map emissions that contribute to air pollution at receptors of interest. Adjoint tools provide an efficient way to calculate the sensitivity of a model response to a large number of model inputs, a task that would require thousands of simulations using a more traditional forward sensitivity approach. Initial applications of this technique, demonstrated here, are to benzene and directly-emitted diesel particulate matter, for which atmospheric reactions are neglected. Emissions of these pollutants are strongly influenced by light-duty gasoline vehicles and heavy-duty diesel trucks, respectively. We study air quality responses in three receptor areas where populations have been identified as especially susceptible to, and adversely affected by air pollution. Population-weighted air basin-wide responses for each pollutant are also evaluated for the entire San Francisco Bay area. High-resolution (1 km horizontal grid) emission inventories have been developed for on-road motor vehicle emission sources, based on observed traffic count data. Emission estimates represent diurnal, day of week, and seasonal variations of on-road vehicle activity, with separate descriptions for gasoline and diesel sources. Emissions that contribute to air pollution at each receptor have been mapped in space and time using the adjoint method. Effects on air quality of both relative (multiplicative) and absolute (additive) perturbations to underlying emission inventories are analyzed. The contributions of local versus upwind sources to air quality in each receptor area are quantified, and weekday/weekend and seasonal variations in the influence of emissions from upwind areas are investigated. The contribution of local sources to the total air pollution burden within the receptor areas increases from about 40% in the summer to about 50% in the winter due to increased atmospheric stagnation. The effectiveness of control

  8. Three-Dimensional Turbulent RANS Adjoint-Based Error Correction

    NASA Technical Reports Server (NTRS)

    Park, Michael A.

    2003-01-01

    Engineering problems commonly require functional outputs of computational fluid dynamics (CFD) simulations with specified accuracy. These simulations are performed with limited computational resources. Computable error estimates offer the possibility of quantifying accuracy on a given mesh and predicting a fine grid functional on a coarser mesh. Such an estimate can be computed by solving the flow equations and the associated adjoint problem for the functional of interest. An adjoint-based error correction procedure is demonstrated for transonic inviscid and subsonic laminar and turbulent flow. A mesh adaptation procedure is formulated to target uncertainty in the corrected functional and terminate when error remaining in the calculation is less than a user-specified error tolerance. This adaptation scheme is shown to yield anisotropic meshes with corrected functionals that are more accurate for a given number of grid points then isotropic adapted and uniformly refined grids.

  9. Forward and adjoint sensitivity computation of chaotic dynamical systems

    SciTech Connect

    Wang, Qiqi

    2013-02-15

    This paper describes a forward algorithm and an adjoint algorithm for computing sensitivity derivatives in chaotic dynamical systems, such as the Lorenz attractor. The algorithms compute the derivative of long time averaged “statistical” quantities to infinitesimal perturbations of the system parameters. The algorithms are demonstrated on the Lorenz attractor. We show that sensitivity derivatives of statistical quantities can be accurately estimated using a single, short trajectory (over a time interval of 20) on the Lorenz attractor.

  10. Seismic Window Selection and Misfit Measurements for Global Adjoint Tomography

    NASA Astrophysics Data System (ADS)

    Lei, W.; Bozdag, E.; Lefebvre, M.; Podhorszki, N.; Smith, J. A.; Tromp, J.

    2013-12-01

    Global Adjoint Tomography requires fast parallel processing of large datasets. After obtaing the preprocessed observed and synthetic seismograms, we use the open source software packages FLEXWIN (Maggi et al. 2007) to select time windows and MEASURE_ADJ to make measurements. These measurements define adjoint sources for data assimilation. Previous versions of these tools work on a pair of SAC files---observed and synthetic seismic data for the same component and station, and loop over all seismic records associated with one earthquake. Given the large number of stations and earthquakes, the frequent read and write operations create severe I/O bottlenecks on modern computing platforms. We present new versions of these tools utilizing a new seismic data format, namely the Adaptive Seismic Data Format(ASDF). This new format shows superior scalability for applications on high-performance computers and accommodates various types of data, including earthquake, industry and seismic interferometry datasets. ASDF also provides user-friendly APIs, which can be easily integrated into the adjoint tomography workflow and combined with other data processing tools. In addition to solving the I/O bottleneck, we are making several improvements to these tools. For example, FLEXWIN is tuned to select windows for different types of earthquakes. To capture their distinct features, we categorize earthquakes by their depths and frequency bands. Moreover, instead of only picking phases between the first P arrival and the surface-wave arrivals, our aim is to select and assimilate many other later prominent phases in adjoint tomography. For example, in the body-wave band (17 s - 60 s), we include SKS, sSKS and their multiple, while in the surface-wave band (60 s - 120 s) we incorporate major-arc surface waves.

  11. Adjoint-based shape optimization of fin geometry for enhanced solid/liquid phase-change process

    NASA Astrophysics Data System (ADS)

    Morimoto, Kenichi; Suzuki, Yuji

    2015-11-01

    In recent years, the control of heat transfer processes, which play a critical role in various engineering devices/systems, has gained renewed attention. The present study aims to establish an adjoint-based shape optimization method for high-performance heat transfer processes involving phase-change phenomena. A possible example includes the application to the thermal management technique using phase-change material. Adjoint-based shape optimization scheme is useful to optimal shape design and optimal control of systems, for which the base function of the solution is unknown and the solution includes an infinite number of degrees of freedom. Here we formulate the shape-optimization scheme based on adjoint heat conduction analyses, focusing on the shape optimization of fin geometry. In the computation of the developed scheme, a meshless local Petrov-Galerkin (MLPG) method that is suited for dealing with complex boundary geometry is employed, and the enthalpy method is adopted for analyzing the motion of the phase-change interface. We examine in detail the effect of the initial geometry and the node distribution in the MLPG analysis upon the final solution of the shape optimization. Also, we present a new strategy for the computation using bubble mesh.

  12. Unsteady Adjoint Approach for Design Optimization of Flapping Airfoils

    NASA Technical Reports Server (NTRS)

    Lee, Byung Joon; Liou, Meng-Sing

    2012-01-01

    This paper describes the work for optimizing the propulsive efficiency of flapping airfoils, i.e., improving the thrust under constraining aerodynamic work during the flapping flights by changing their shape and trajectory of motion with the unsteady discrete adjoint approach. For unsteady problems, it is essential to properly resolving time scales of motion under consideration and it must be compatible with the objective sought after. We include both the instantaneous and time-averaged (periodic) formulations in this study. For the design optimization with shape parameters or motion parameters, the time-averaged objective function is found to be more useful, while the instantaneous one is more suitable for flow control. The instantaneous objective function is operationally straightforward. On the other hand, the time-averaged objective function requires additional steps in the adjoint approach; the unsteady discrete adjoint equations for a periodic flow must be reformulated and the corresponding system of equations solved iteratively. We compare the design results from shape and trajectory optimizations and investigate the physical relevance of design variables to the flapping motion at on- and off-design conditions.

  13. Spectral monodromy of non-self-adjoint operators

    SciTech Connect

    Phan, Quang Sang

    2014-01-15

    In the present paper, we build a combinatorial invariant, called the “spectral monodromy” from the spectrum of a single (non-self-adjoint) h-pseudodifferential operator with two degrees of freedom in the semi-classical limit. Our inspiration comes from the quantum monodromy defined for the joint spectrum of an integrable system of n commuting self-adjoint h-pseudodifferential operators, given by S. Vu Ngoc [“Quantum monodromy in integrable systems,” Commun. Math. Phys. 203(2), 465–479 (1999)]. The first simple case that we treat in this work is a normal operator. In this case, the discrete spectrum can be identified with the joint spectrum of an integrable quantum system. The second more complex case we propose is a small perturbation of a self-adjoint operator with a classical integrability property. We show that the discrete spectrum (in a small band around the real axis) also has a combinatorial monodromy. The main difficulty in this case is that we do not know the description of the spectrum everywhere, but only in a Cantor type set. In addition, we also show that the corresponding monodromy can be identified with the classical monodromy, defined by J. Duistermaat [“On global action-angle coordinates,” Commun. Pure Appl. Math. 33(6), 687–706 (1980)].

  14. Optimization of a neutron detector design using adjoint transport simulation

    SciTech Connect

    Yi, C.; Manalo, K.; Huang, M.; Chin, M.; Edgar, C.; Applegate, S.; Sjoden, G.

    2012-07-01

    A synthetic aperture approach has been developed and investigated for Special Nuclear Materials (SNM) detection in vehicles passing a checkpoint at highway speeds. SNM is postulated to be stored in a moving vehicle and detector assemblies are placed on the road-side or in chambers embedded below the road surface. Neutron and gamma spectral awareness is important for the detector assembly design besides high efficiencies, so that different SNMs can be detected and identified with various possible shielding settings. The detector assembly design is composed of a CsI gamma-ray detector block and five neutron detector blocks, with peak efficiencies targeting different energy ranges determined by adjoint simulations. In this study, formulations are derived using adjoint transport simulations to estimate detector efficiencies. The formulations is applied to investigate several neutron detector designs for Block IV, which has its peak efficiency in the thermal range, and Block V, designed to maximize the total neutron counts over the entire energy spectrum. Other Blocks detect different neutron energies. All five neutron detector blocks and the gamma-ray block are assembled in both MCNP and deterministic simulation models, with detector responses calculated to validate the fully assembled design using a 30-group library. The simulation results show that the 30-group library, collapsed from an 80-group library using an adjoint-weighting approach with the YGROUP code, significantly reduced the computational cost while maintaining accuracy. (authors)

  15. Adjoint Tomography of Taiwan Region: From Travel-Time Toward Waveform Inversion

    NASA Astrophysics Data System (ADS)

    Huang, H. H.; Lee, S. J.; Tromp, J.

    2014-12-01

    The complicated tectonic environment such as Taiwan region can modulate the seismic waveform severely and hamper the discrimination and the utilization of later phases. Restricted to the use of only first arrivals of P- and S-wave, the travel-time tomographic models of Taiwan can simulate the seismic waveform barely to a frequency of 0.2 Hz to date. While it has been sufficient for long-period studies, e.g. source inversion, this frequency band is still far from the applications to the community and high-resolution studies. To achieve a higher-frequency simulation, more data and the considerations of off-path and finite-frequency effects are necessary. Based on the spectral-element and the adjoint method recently developed, we prepared 94 MW 3.5-6.0 earthquakes with well-defined location and focal mechanism solutions from Real-Time Moment Tensor Monitoring System (RMT), and preformed an iterative gradient-based inversion employing waveform modeling and finite-frequency measurements of adjoint method. By which the 3-D sensitivity kernels are taken into account realistically and the full waveform information are naturally sought, without a need of any phase pick. A preliminary model m003 using 10-50 sec data was demonstrated and compared with previous travel-time models. The primary difference appears in the mountainous area, where the previous travel-time model may underestimate the S-wave speed in the upper crust, but overestimates in the lower crust.

  16. Adjoint Optimization of Multistage Axial Compressor Blades with Static Pressure Constraint at Blade Row Interface

    NASA Astrophysics Data System (ADS)

    Yu, Jia; Ji, Lucheng; Li, Weiwei; Yi, Weilin

    2016-06-01

    Adjoint method is an important tool for design refinement of multistage compressors. However, the radial static pressure distribution deviates during the optimization procedure and deteriorates the overall performance, producing final designs that are not well suited for realistic engineering applications. In previous development work on multistage turbomachinery blade optimization using adjoint method and thin shear-layer N-S equations, the entropy production is selected as the objective function with given mass flow rate and total pressure ratio as imposed constraints. The radial static pressure distribution at the interfaces between rows is introduced as a new constraint in the present paper. The approach is applied to the redesign of a five-stage axial compressor, and the results obtained with and without the constraint on the radial static pressure distribution at the interfaces between rows are discussed in detail. The results show that the redesign without the radial static pressure distribution constraint (RSPDC) gives an optimal solution that shows deviations on radial static pressure distribution, especially at rotor exit tip region. On the other hand, the redesign with the RSPDC successfully keeps the radial static pressure distribution at the interfaces between rows and make sure that the optimization results are applicable in a practical engineering design.

  17. Coupling of MASH-MORSE Adjoint Leakages with Space- and Time-Dependent Plume Radiation Sources

    SciTech Connect

    Slater, C.O.

    2001-04-20

    In the past, forward-adjoint coupling procedures in air-over-ground geometry have typically involved forward fluences arising from a point source a great distance from a target or vehicle system. Various processing codes were used to create localized forward fluence files that could be used to couple with the MASH-MORSE adjoint leakages. In recent years, radiation plumes that result from reactor accidents or similar incidents have been modeled by others, and the source space and energy distributions as a function of time have been calculated. Additionally, with the point kernel method, they were able to calculate in relatively quick fashion free-field radiation doses for targets moving within the fluence field or for stationary targets within the field, the time dependence for the latter case coming from the changes in position, shape, source strength, and spectra of the plume with time. The work described herein applies the plume source to the MASH-MORSE coupling procedure. The plume source replaces the point source for generating the forward fluences that are folded with MASH-MORSE adjoint leakages. Two types of source calculations are described. The first is a ''rigorous'' calculation using the TORT code and a spatially large air-over-ground geometry. For each time step desired, directional fluences are calculated and are saved over a predetermined region that encompasses a structure within which it is desired to calculate dose rates. Processing codes then create the surface fluences (which may include contributions from radiation sources that deposit on the roof or plateout) that will be coupled with the MASH-MORSE adjoint leakages. Unlike the point kernel calculations of the free-field dose rates, the TORT calculations in practice include the effects of ground scatter on dose rates and directional fluences, although the effects may be underestimated or overestimated because of the use of necessarily coarse mesh and quadrature in order to reduce computational

  18. The basis spline method and associated techniques

    SciTech Connect

    Bottcher, C.; Strayer, M.R.

    1989-01-01

    We outline the Basis Spline and Collocation methods for the solution of Partial Differential Equations. Particular attention is paid to the theory of errors, and the handling of non-self-adjoint problems which are generated by the collocation method. We discuss applications to Poisson's equation, the Dirac equation, and the calculation of bound and continuum states of atomic and nuclear systems. 12 refs., 6 figs.

  19. On a Time-Space Operator (and other Non-Self-Adjoint Operators) for Observables in QM and QFT

    NASA Astrophysics Data System (ADS)

    Recami, Erasmo; Zamboni-Rached, Michel; Licata, Ignazio

    The aim of this paper is to show the possible significance, and usefulness, of various non-self-adjoint operators for suitable Observables in non-relativistic and relativistic quantum mechanics (QM), and in quantum electrodynamics. More specifically, this work deals with: (i) the Hermitian (but not self-adjoint) Time operator in non-relativistic QM and in quantum electrodynamics; (ii) idem, the introduction of Time and Space operators; and (iii) the problem of the four-position and four-momentum operators, each one with its Hermitian and anti-Hermitian parts, for relativistic spin-zero particles. Afterwards, other physical applications of non-self-adjoint (and even non-Hermitian) operators are briefly discussed. We mention how non-Hermitian operators can indeed be used in physics [as it was done, elsewhere, for describing Unstable States]; and some considerations are added on the cases of the nuclear optical potential, of quantum dissipation, and in particular of an approach to the measurement problem in QM in terms of a chronon. This paper is largely based on work developed, along the years, in collaboration with V.S. Olkhovsky, and, in smaller parts, with P. Smrz, with R.H.A. Farias, and with S.P. Maydanyuk.

  20. Modeling of HHFW Heating and Current Drive on NSTX with Ray Tracing and Adjoint Techniques

    NASA Astrophysics Data System (ADS)

    Mau, T. K.; Ryan, P. M.; Carter, M. D.; Jaeger, E. F.; Swain, D. W.; Phillips, C. K.; Kaye, S.; LeBlanc, B. P.; Rosenberg, A. L.; Wilson, J. R.; Harvey, R. W.; Bonoli, P.

    2003-12-01

    In recent HHFW current drive experiments on NSTX, relative phase shift of the antenna array was scanned from 30° to 90° to create k∥ spectral peaks between 3 and 8 m-1, for rf power in the 1.1-4.5 MW range. Typical plasma parameters were Ip ˜ 0.5 MA, BT ˜ 0.45 T, and neo ˜ 0.6-3×1019 m-3, and Teo ˜ 0.6-3 keV. In this paper, detailed results from the CURRAY ray tracing code at various time slices of some of the earlier discharges are presented. The complete antenna spectrum is modeled using up to 100 rays with different kφ, and kθ. The rf-driven current is calculated by invoking the adjoint technique that is applicable to toroidal plasmas of all aspect ratios and beta values. In these low β (˜2-3%) discharges, the rf-driven current is peaked on axis and minority ion absorption displays a tendency to increase at lower k∥. Reasonable agreement with inferred results from the voltage measurements has been obtained that points to evidence of current drive, while the calculated power deposition profiles agree very well with the HPRT ray code for these discharges. The use of the adjoint method will become more important in future high β NSTX discharges.

  1. Global Adjoint Tomography: Combining Big Data with HPC Simulations

    NASA Astrophysics Data System (ADS)

    Bozdag, E.; Lefebvre, M. P.; Lei, W.; Peter, D. B.; Smith, J. A.; Komatitsch, D.; Tromp, J.

    2014-12-01

    The steady increase in data quality and the number of global seismographic stations have substantially grown the amount of data available for construction of Earth models. Meanwhile, developments in the theory of wave propagation, numerical methods and HPC systems have enabled unprecedented simulations of seismic wave propagation in realistic 3D Earth models which lead the extraction of more information from data, ultimately culminating in the use of entire three-component seismograms.Our aim is to take adjoint tomography further to image the entire planet which is one of the extreme cases in seismology due to its intense computational requirements and vast amount of high-quality seismic data that can potentially be assimilated in inversions. We have started low resolution (T > 27 s, soon will be > 17 s) global inversions with 253 earthquakes for a transversely isotropic crust and mantle model on Oak Ridge National Laboratory's Cray XK7 "Titan" system. Recent improvements in our 3D solvers, such as the GPU version of the SPECFEM3D_GLOBE package, will allow us perform higher-resolution (T > 9 s) and longer-duration (~180 m) simulations to take the advantage of high-frequency body waves and major-arc surface waves to improve imbalanced ray coverage as a result of uneven distribution of sources and receivers on the globe. Our initial results after 10 iterations already indicate several prominent features reported in high-resolution continental studies, such as major slabs (Hellenic, Japan, Bismarck, Sandwich, etc.) and enhancement in plume structures (the Pacific superplume, the Hawaii hot spot, etc.). Our ultimate goal is to assimilate seismic data from more than 6,000 earthquakes within the magnitude range 5.5 ≤ Mw ≤ 7.0. To take full advantage of this data set on ORNL's computational resources, we need a solid framework for managing big data sets during pre-processing (e.g., data requests and quality checks), gradient calculations, and post-processing (e

  2. High-resolution mapping of sources contributing to urban air pollution using adjoint sensitivity analysis: benzene and diesel black carbon.

    PubMed

    Bastien, Lucas A J; McDonald, Brian C; Brown, Nancy J; Harley, Robert A

    2015-06-16

    The adjoint of the Community Multiscale Air Quality (CMAQ) model at 1 km horizontal resolution is used to map emissions that contribute to ambient concentrations of benzene and diesel black carbon (BC) in the San Francisco Bay area. Model responses of interest include population-weighted average concentrations for three highly polluted receptor areas and the entire air basin. We consider both summer (July) and winter (December) conditions. We introduce a novel approach to evaluate adjoint sensitivity calculations that complements existing methods. Adjoint sensitivities to emissions are found to be accurate to within a few percent, except at some locations associated with large sensitivities to emissions. Sensitivity of model responses to emissions is larger in winter, reflecting weaker atmospheric transport and mixing. The contribution of sources located within each receptor area to the same receptor's air pollution burden increases from 38-74% in summer to 56-85% in winter. The contribution of local sources is higher for diesel BC (62-85%) than for benzene (38-71%), reflecting the difference in these pollutants' atmospheric lifetimes. Morning (6-9am) and afternoon (4-7 pm) commuting-related emissions dominate region-wide benzene levels in winter (14 and 25% of the total response, respectively). In contrast, afternoon rush hour emissions do not contribute significantly in summer. Similar morning and afternoon peaks in sensitivity to emissions are observed for the BC response; these peaks are shifted toward midday because most diesel truck traffic occurs during off-peak hours. PMID:26001097

  3. High-resolution mapping of sources contributing to urban air pollution using adjoint sensitivity analysis: benzene and diesel black carbon.

    PubMed

    Bastien, Lucas A J; McDonald, Brian C; Brown, Nancy J; Harley, Robert A

    2015-06-16

    The adjoint of the Community Multiscale Air Quality (CMAQ) model at 1 km horizontal resolution is used to map emissions that contribute to ambient concentrations of benzene and diesel black carbon (BC) in the San Francisco Bay area. Model responses of interest include population-weighted average concentrations for three highly polluted receptor areas and the entire air basin. We consider both summer (July) and winter (December) conditions. We introduce a novel approach to evaluate adjoint sensitivity calculations that complements existing methods. Adjoint sensitivities to emissions are found to be accurate to within a few percent, except at some locations associated with large sensitivities to emissions. Sensitivity of model responses to emissions is larger in winter, reflecting weaker atmospheric transport and mixing. The contribution of sources located within each receptor area to the same receptor's air pollution burden increases from 38-74% in summer to 56-85% in winter. The contribution of local sources is higher for diesel BC (62-85%) than for benzene (38-71%), reflecting the difference in these pollutants' atmospheric lifetimes. Morning (6-9am) and afternoon (4-7 pm) commuting-related emissions dominate region-wide benzene levels in winter (14 and 25% of the total response, respectively). In contrast, afternoon rush hour emissions do not contribute significantly in summer. Similar morning and afternoon peaks in sensitivity to emissions are observed for the BC response; these peaks are shifted toward midday because most diesel truck traffic occurs during off-peak hours.

  4. Utilisation de sources et d'adjoints dragon pour les calculs TRIPOLI

    NASA Astrophysics Data System (ADS)

    Camand, Corentin

    usually non significant. The second method is to use of the adjoint neutron flux calculated by DRAGON as an importance function for Monte Carlo biaising in TRIPOLI. The objective is to improve the figure of merit of the detector response located far away of the neutron source. The neutron source initialisation of a TRIPOLI calculation required to develop the development of a module in DRAGON that generates a list of sources in the TRIPOLI syntaxe, including for each source, its intensity, its position and the energy domain it covers. We tested our method on a complete 17×17 PWR-UOX assembly and on a reduced 3×3 model. We first verified that the DRAGON and TRIPOLI models were consistent in order to ensure that TRIPOLI receives a coherent source distribution. Then we tested the use of DRAGON sources in TRIPOLI with neutron flux and the effective multiplying coefficient (keff). We observe slightly better standard deviations, of an order of 10 pcm, on keff for simulations using DRAGON sources distributions as compared to simulations with less precise initial sources. Flux convergence is also improved. However some incoherence were also observed in the results, some flux converging slower with DRAGON sources when fewer neutrons per batch are considered. In addition, a very large number of sources is too heavy to insert in TRIPOLI. It seems that our method is perfectible in order to improve implementation and convergence. Study of more complex geometries, with less regular sources distributions (for instance using MOX or irradiated fuel) may provide better performances using our method. For biaising TRIPOLI calculations using the DRAGON adjoint flux we created a module that produces importance maps readable by TRIPOLI. We tested our method on a source-detector shielding problem in one dimension. After checking the coherence of DRAGON and TRIPOLI models, we biaised TRIPOLI simulations using the DRAGON adjoint flux, and using INIPOND, the internal biaising option of TRIPOLI. We

  5. An Adjoint-Based Analysis of the Sampling Footprints of Tall Tower, Aircraft and Potential Future Lidar Observations of CO2

    NASA Technical Reports Server (NTRS)

    Andrews, Arlyn; Kawa, Randy; Zhu, Zhengxin; Burris, John; Abshire, Jim

    2004-01-01

    A detailed mechanistic understanding of the sources and sinks of CO2 will be required to reliably predict future CO2 levels and climate. A commonly used technique for deriving information about CO2 exchange with surface reservoirs is to solve an 'inverse problem', where CO2 observations are used with an atmospheric transport model to find the optimal distribution of sources and sinks. Synthesis inversion methods are powerful tools for addressing this question, but the results are disturbingly sensitive to the details of the calculation. Studies done using different atmospheric transport models and combinations of surface station data have produced substantially different distributions of surface fluxes. Adjoint methods are now being developed that will more effectively incorporate diverse datasets in estimates of surface fluxes of CO2. In an adjoint framework, it will be possible to combine CO2 concentration data from longterm surface and aircraft monitoring stations with data from intensive field campaigns and with proposed future satellite observations. We have recently developed an adjoint for the GSFC 3-D Parameterized Chemistry and Transport Model (PCTM). Here, we will present results from a PCTM Adjoint study comparing the sampling footprints of tall tower, aircraft and potential future lidar observations of CO2. The vertical resolution and extent of the profiles and the observation frequency will be considered for several sites in North America.

  6. Adjoint-based optimization for understanding and suppressing jet noise

    NASA Astrophysics Data System (ADS)

    Freund, Jonathan B.

    2011-08-01

    Advanced simulation tools, particularly large-eddy simulation techniques, are becoming capable of making quality predictions of jet noise for realistic nozzle geometries and at engineering relevant flow conditions. Increasing computer resources will be a key factor in improving these predictions still further. Quality prediction, however, is only a necessary condition for the use of such simulations in design optimization. Predictions do not themselves lead to quieter designs. They must be interpreted or harnessed in some way that leads to design improvements. As yet, such simulations have not yielded any simplifying principals that offer general design guidance. The turbulence mechanisms leading to jet noise remain poorly described in their complexity. In this light, we have implemented and demonstrated an aeroacoustic adjoint-based optimization technique that automatically calculates gradients that point the direction in which to adjust controls in order to improve designs. This is done with only a single flow solutions and a solution of an adjoint system, which is solved at computational cost comparable to that for the flow. Optimization requires iterations, but having the gradient information provided via the adjoint accelerates convergence in a manner that is insensitive to the number of parameters to be optimized. This paper, which follows from a presentation at the 2010 IUTAM Symposium on Computational Aero-Acoustics for Aircraft Noise Prediction, reviews recent and ongoing efforts by the author and co-workers. It provides a new formulation of the basic approach and demonstrates the approach on a series of model flows, culminating with a preliminary result for a turbulent jet.

  7. On the spin- 1/2 Aharonov–Bohm problem in conical space: Bound states, scattering and helicity nonconservation

    SciTech Connect

    Andrade, F.M.; Silva, E.O.; Pereira, M.

    2013-12-15

    In this work the bound state and scattering problems for a spin- 1/2 particle undergone to an Aharonov–Bohm potential in a conical space in the nonrelativistic limit are considered. The presence of a δ-function singularity, which comes from the Zeeman spin interaction with the magnetic flux tube, is addressed by the self-adjoint extension method. One of the advantages of the present approach is the determination of the self-adjoint extension parameter in terms of physics of the problem. Expressions for the energy bound states, phase-shift and S matrix are determined in terms of the self-adjoint extension parameter, which is explicitly determined in terms of the parameters of the problem. The relation between the bound state and zero modes and the failure of helicity conservation in the scattering problem and its relation with the gyromagnetic ratio g are discussed. Also, as an application, we consider the spin- 1/2 Aharonov–Bohm problem in conical space plus a two-dimensional isotropic harmonic oscillator. -- Highlights: •Planar dynamics of a spin- 1/2 neutral particle. •Bound state for Aharonov–Bohm systems. •Aharonov–Bohm scattering. •Helicity nonconservation. •Determination of the self-adjoint extension parameter.

  8. Adjoint-Based Methodology for Time-Dependent Optimal Control (AMTOC)

    NASA Technical Reports Server (NTRS)

    Yamaleev, Nail; Diskin, boris; Nishikawa, Hiroaki

    2012-01-01

    During the five years of this project, the AMTOC team developed an adjoint-based methodology for design and optimization of complex time-dependent flows, implemented AMTOC in a testbed environment, directly assisted in implementation of this methodology in the state-of-the-art NASA's unstructured CFD code FUN3D, and successfully demonstrated applications of this methodology to large-scale optimization of several supersonic and other aerodynamic systems, such as fighter jet, subsonic aircraft, rotorcraft, high-lift, wind-turbine, and flapping-wing configurations. In the course of this project, the AMTOC team has published 13 refereed journal articles, 21 refereed conference papers, and 2 NIA reports. The AMTOC team presented the results of this research at 36 international and national conferences, meeting and seminars, including International Conference on CFD, and numerous AIAA conferences and meetings. Selected publications that include the major results of the AMTOC project are enclosed in this report.

  9. Pressure estimation from PIV like data of compressible flows by boundary driven adjoint data assimilation

    NASA Astrophysics Data System (ADS)

    Lemke, Mathias; Reiss, Julius; Sesterhenn, Jörn

    2016-06-01

    Particle image velocimetry (PIV) is one of the major tools to measure velocity fields in experiments. However, other flow properties like density or pressure are often of vital interest, but usually cannot be measured non-intrusively. There are many approaches to overcome this problem, but none is fully satisfactory. Here the computational method of an adjoint based data assimilation for this purpose is discussed. A numerical simulation of a flow is adapted to given velocity data. After successful adaption, previously unknown quantities can be taken from the - necessarily complete - simulation data. The main focus of this work is the efficient implementation of this approach by boundary driven optimisation. Synthetic test cases are presented to allow an assessment of the method.

  10. Spectral Solutions of Self-adjoint Elliptic Problems with Immersed Interfaces

    SciTech Connect

    Auchmuty, G.; Kloucek, P.

    2011-12-15

    This paper describes a spectral representation of solutions of self-adjoint elliptic problems with immersed interfaces. The interface is assumed to be a simple non-self-intersecting closed curve that obeys some weak regularity conditions. The problem is decomposed into two problems, one with zero interface data and the other with zero exterior boundary data. The problem with zero interface data is solved by standard spectral methods. The problem with non-zero interface data is solved by introducing an interface space H{sub {Gamma}}({Omega}) and constructing an orthonormal basis of this space. This basis is constructed using a special class of orthogonal eigenfunctions analogously to the methods used for standard trace spaces by Auchmuty (SIAM J. Math. Anal. 38, 894-915, 2006). Analytical and numerical approximations of these eigenfunctions are described and some simulations are presented.

  11. Aerodynamic Design Optimization on Unstructured Grids with a Continuous Adjoint Formulation

    NASA Technical Reports Server (NTRS)

    Anderson, W. Kyle; Venkatakrishnan, V.

    1997-01-01

    A continuous adjoint approach for obtaining sensitivity derivatives on unstructured grids is developed and analyzed. The derivation of the costate equations is presented, and a second-order accurate discretization method is described. The relationship between the continuous formulation and a discrete formulation is explored for inviscid, as well as for viscous flow. Several limitations in a strict adherence to the continuous approach are uncovered, and an approach that circumvents these difficulties is presented. The issue of grid sensitivities, which do not arise naturally in the continuous formulation, is investigated and is observed to be of importance when dealing with geometric singularities. A method is described for modifying inviscid and viscous meshes during the design cycle to accommodate changes in the surface shape. The accuracy of the sensitivity derivatives is established by comparing with finite-difference gradients and several design examples are presented.

  12. On rational R-matrices with adjoint SU(n) symmetry

    NASA Astrophysics Data System (ADS)

    Stronks, Laurens; van de Leur, Johan; Schuricht, Dirk

    2016-11-01

    Using the representation theory of Yangians we construct the rational R-matrix which takes values in the adjoint representation of SU(n). From this we derive an integrable SU(n) spin chain with lattice spins transforming under the adjoint representation. However, the resulting Hamiltonian is found to be non-Hermitian. Dedicated to the memory of Petr Petrovich Kulish.

  13. Nonlinear self-adjointness and conservation laws for a porous medium equation with absorption

    NASA Astrophysics Data System (ADS)

    Gandarias, M. L.; Bruzón, M. S.

    2013-10-01

    We give conditions for a general porous medium equation to be nonlinear self-adjoint. By using the property of nonlinear self-adjointness we construct some conservation laws associated with classical and nonclassical generators of a porous medium equation with absorption.

  14. Essential self-adjointness of the graph-Laplacian

    NASA Astrophysics Data System (ADS)

    Jorgensen, Palle E. T.

    2008-07-01

    We study the operator theory associated with such infinite graphs G as occur in electrical networks, in fractals, in statistical mechanics, and even in internet search engines. Our emphasis is on the determination of spectral data for a natural Laplace operator associated with the graph in question. This operator Δ will depend not only on G but also on a prescribed positive real valued function c defined on the edges in G. In electrical network models, this function c will determine a conductance number for each edge. We show that the corresponding Laplace operator Δ is automatically essential self-adjoint. By this we mean that Δ is defined on the dense subspace D (of all the real valued functions on the set of vertices G0 with finite support) in the Hilbert space l2(G0). The conclusion is that the closure of the operator Δ is self-adjoint in l2(G0), and so, in particular, that it has a unique spectral resolution, determined by a projection valued measure on the Borel subsets of the infinite half-line. We prove that generically our graph Laplace operator Δ =Δc will have continuous spectrum. For a given infinite graph G with conductance function c, we set up a system of finite graphs with periodic boundary conditions such the finite spectra, for an ascending family of finite graphs, will have the Laplace operator for G as its limit.

  15. Towards adjoint-based inversion for rheological parameters in nonlinear viscous mantle flow

    NASA Astrophysics Data System (ADS)

    Worthen, Jennifer; Stadler, Georg; Petra, Noemi; Gurnis, Michael; Ghattas, Omar

    2014-09-01

    We address the problem of inferring mantle rheological parameter fields from surface velocity observations and instantaneous nonlinear mantle flow models. We formulate this inverse problem as an infinite-dimensional nonlinear least squares optimization problem governed by nonlinear Stokes equations. We provide expressions for the gradient of the cost functional of this optimization problem with respect to two spatially-varying rheological parameter fields: the viscosity prefactor and the exponent of the second invariant of the strain rate tensor. Adjoint (linearized) Stokes equations, which are characterized by a 4th order anisotropic viscosity tensor, facilitates efficient computation of the gradient. A quasi-Newton method for the solution of this optimization problem is presented, which requires the repeated solution of both nonlinear forward Stokes and linearized adjoint Stokes equations. For the solution of the nonlinear Stokes equations, we find that Newton’s method is significantly more efficient than a Picard fixed point method. Spectral analysis of the inverse operator given by the Hessian of the optimization problem reveals that the numerical eigenvalues collapse rapidly to zero, suggesting a high degree of ill-posedness of the inverse problem. To overcome this ill-posedness, we employ Tikhonov regularization (favoring smooth parameter fields) or total variation (TV) regularization (favoring piecewise-smooth parameter fields). Solution of two- and three-dimensional finite element-based model inverse problems show that a constant parameter in the constitutive law can be recovered well from surface velocity observations. Inverting for a spatially-varying parameter field leads to its reasonable recovery, in particular close to the surface. When inferring two spatially varying parameter fields, only an effective viscosity field and the total viscous dissipation are recoverable. Finally, a model of a subducting plate shows that a localized weak zone at the

  16. Solution of the self-adjoint radiative transfer equation on hybrid computer systems

    NASA Astrophysics Data System (ADS)

    Gasilov, V. A.; Kuchugov, P. A.; Olkhovskaya, O. G.; Chetverushkin, B. N.

    2016-06-01

    A new technique for simulating three-dimensional radiative energy transfer for the use in the software designed for the predictive simulation of plasma with high energy density on parallel computers is proposed. A highly scalable algorithm that takes into account the angular dependence of the radiation intensity and is free of the ray effect is developed based on the solution of a second-order equation with a self-adjoint operator. A distinctive feature of this algorithm is a preliminary transformation of rotation to eliminate mixed derivatives with respect to the spatial variables, simplify the structure of the difference operator, and accelerate the convergence of the iterative solution of the equation. It is shown that the proposed method correctly reproduces the limiting cases—isotropic radiation and the directed radiation with a δ-shaped angular distribution.

  17. 42 CFR 455.452 - Other State screening methods.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 42 Public Health 4 2011-10-01 2011-10-01 false Other State screening methods. 455.452 Section 455....452 Other State screening methods. Nothing in this subpart must restrict the State Medicaid agency from establishing provider screening methods in addition to or more stringent than those required...

  18. Adjoint QCD on ℝ3 × S 1 with twisted fermionic boundary conditions

    NASA Astrophysics Data System (ADS)

    Misumi, Tatsuhiro; Kanazawa, Takuya

    2014-06-01

    We investigate QCD with adjoint Dirac fermions on ℝ3 × S 1 with generic boundary conditions for fermions along S 1. By means of perturbation theory, semiclassical methods and a chiral effective model, we elucidate a rich phase structure in the space spanned by the S 1 compactification scale L, twisted fermionic boundary condition ϕ and the fermion mass m. We found various phases with or without chiral and center symmetry breaking, separated by first- and second-order phase transitions, which in specific limits ( ϕ = 0, ϕ = π, L → 0 and m → ∞) reproduce known results in the literature. In the center- symmetric phase at small L, we show that Ünsal's bion-induced confinement mechanism is at work but is substantially weakened at ϕ = 0 by a linear potential between monopoles. Through an analytic and numerical study of the PNJL model, we show that the order parameters for center and chiral symmetries (i.e., Polyakov loop and chiral condensate) are strongly intertwined at ϕ = 0. Due to this correlation, a deconfined phase can intervene between a weak-coupling center-symmetric phase at small L and a strong-coupling one at large L. Whether this happens or not depends on the ratio of the dynamical fermion mass to the energy scale of the Yang-Mills theory. Implication of this possibility for resurgence in gauge theories is briefly discussed. In an appendix, we study the index of the adjoint Dirac operator on ℝ3 × S 1 with twisted boundary conditions, which is important for semiclassical analysis of monopoles.

  19. Mass anomalous dimension in SU(2) with two adjoint fermions

    SciTech Connect

    Bursa, Francis; Del Debbio, Luigi; Keegan, Liam; Pica, Claudio; Pickup, Thomas

    2010-01-01

    We study SU(2) lattice gauge theory with two flavors of Dirac fermions in the adjoint representation. We measure the running of the coupling in the Schroedinger functional scheme and find it is consistent with existing results. We discuss how systematic errors affect the evidence for an infrared fixed point (IRFP). We present the first measurement of the running of the mass in the Schroedinger functional scheme. The anomalous dimension of the chiral condensate, which is relevant for phenomenological applications, can be easily extracted from the running of the mass, under the assumption that the theory has an IRFP. At the current level of accuracy, we can estimate 0.05<{gamma}<0.56 at the IRFP.

  20. A Note About HARP's State Trimming Method

    NASA Technical Reports Server (NTRS)

    Butler, Ricky W.; Hayhurst, Kelly J.; Johnson, Sally C.

    1998-01-01

    This short note provides some additional insight into how the HARP program works. In some cases, it is possible for HARP to tdm away too many states and obtain an optimistic result. The HARP Version 7.0 manual warns the user that 'Unlike the ALL model, the SAME model can automatically drop failure modes for certain system models. The user is cautioned to insure that no important failure modes are dropped; otherwise, a non-conservative result can be given.' This note provides an example of where this occurs and a pointer to further documentation that gives a means of bounding the error associated with trimming these states.

  1. Optimizing spectral wave estimates with adjoint-based sensitivity maps

    NASA Astrophysics Data System (ADS)

    Orzech, Mark; Veeramony, Jay; Flampouris, Stylianos

    2014-04-01

    A discrete numerical adjoint has recently been developed for the stochastic wave model SWAN. In the present study, this adjoint code is used to construct spectral sensitivity maps for two nearshore domains. The maps display the correlations of spectral energy levels throughout the domain with the observed energy levels at a selected location or region of interest (LOI/ROI), providing a full spectrum of values at all locations in the domain. We investigate the effectiveness of sensitivity maps based on significant wave height ( H s ) in determining alternate offshore instrument deployment sites when a chosen nearshore location or region is inaccessible. Wave and bathymetry datasets are employed from one shallower, small-scale domain (Duck, NC) and one deeper, larger-scale domain (San Diego, CA). The effects of seasonal changes in wave climate, errors in bathymetry, and multiple assimilation points on sensitivity map shapes and model performance are investigated. Model accuracy is evaluated by comparing spectral statistics as well as with an RMS skill score, which estimates a mean model-data error across all spectral bins. Results indicate that data assimilation from identified high-sensitivity alternate locations consistently improves model performance at nearshore LOIs, while assimilation from low-sensitivity locations results in lesser or no improvement. Use of sub-sampled or alongshore-averaged bathymetry has a domain-specific effect on model performance when assimilating from a high-sensitivity alternate location. When multiple alternate assimilation locations are used from areas of lower sensitivity, model performance may be worse than with a single, high-sensitivity assimilation point.

  2. Admitting the Inadmissible: Adjoint Formulation for Incomplete Cost Functionals in Aerodynamic Optimization

    NASA Technical Reports Server (NTRS)

    Arian, Eyal; Salas, Manuel D.

    1997-01-01

    We derive the adjoint equations for problems in aerodynamic optimization which are improperly considered as "inadmissible." For example, a cost functional which depends on the density, rather than on the pressure, is considered "inadmissible" for an optimization problem governed by the Euler equations. We show that for such problems additional terms should be included in the Lagrangian functional when deriving the adjoint equations. These terms are obtained from the restriction of the interior PDE to the control surface. Demonstrations of the explicit derivation of the adjoint equations for "inadmissible" cost functionals are given for the potential, Euler, and Navier-Stokes equations.

  3. Variational methods in steady state diffusion problems

    SciTech Connect

    Lee, C.E.; Fan, W.C.P.; Bratton, R.L.

    1983-01-01

    Classical variational techniques are used to obtain accurate solutions to the multigroup multiregion one dimensional steady state neutron diffusion equation. Analytic solutions are constructed for benchmark verification. Functionals with cubic trial functions and conservational lagrangian constraints are exhibited and compared with nonconservational functionals with respect to neutron balance and to relative flux and current at interfaces. Excellent agreement of the conservational functionals using cubic trial functions is obtained in comparison with analytic solutions.

  4. 7 CFR 220.5 - Method of payment to States.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... AGRICULTURE CHILD NUTRITION PROGRAMS SCHOOL BREAKFAST PROGRAM § 220.5 Method of payment to States. Funds to be paid to any State for the School Breakfast Program shall be made available by means of Letters...

  5. 7 CFR 220.5 - Method of payment to States.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... AGRICULTURE CHILD NUTRITION PROGRAMS SCHOOL BREAKFAST PROGRAM § 220.5 Method of payment to States. Funds to be paid to any State for the School Breakfast Program shall be made available by means of Letters...

  6. 7 CFR 220.5 - Method of payment to States.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... AGRICULTURE CHILD NUTRITION PROGRAMS SCHOOL BREAKFAST PROGRAM § 220.5 Method of payment to States. Funds to be paid to any State for the School Breakfast Program shall be made available by means of Letters...

  7. 7 CFR 220.5 - Method of payment to States.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... AGRICULTURE CHILD NUTRITION PROGRAMS SCHOOL BREAKFAST PROGRAM § 220.5 Method of payment to States. Funds to be paid to any State for the School Breakfast Program shall be made available by means of Letters...

  8. Discrete Adjoint-Based Design Optimization of Unsteady Turbulent Flows on Dynamic Unstructured Grids

    NASA Technical Reports Server (NTRS)

    Nielsen, Eric J.; Diskin, Boris; Yamaleev, Nail K.

    2009-01-01

    An adjoint-based methodology for design optimization of unsteady turbulent flows on dynamic unstructured grids is described. The implementation relies on an existing unsteady three-dimensional unstructured grid solver capable of dynamic mesh simulations and discrete adjoint capabilities previously developed for steady flows. The discrete equations for the primal and adjoint systems are presented for the backward-difference family of time-integration schemes on both static and dynamic grids. The consistency of sensitivity derivatives is established via comparisons with complex-variable computations. The current work is believed to be the first verified implementation of an adjoint-based optimization methodology for the true time-dependent formulation of the Navier-Stokes equations in a practical computational code. Large-scale shape optimizations are demonstrated for turbulent flows over a tiltrotor geometry and a simulated aeroelastic motion of a fighter jet.

  9. Preliminary Results from the Application of Automated Adjoint Code Generation to CFL3D

    NASA Technical Reports Server (NTRS)

    Carle, Alan; Fagan, Mike; Green, Lawrence L.

    1998-01-01

    This report describes preliminary results obtained using an automated adjoint code generator for Fortran to augment a widely-used computational fluid dynamics flow solver to compute derivatives. These preliminary results with this augmented code suggest that, even in its infancy, the automated adjoint code generator can accurately and efficiently deliver derivatives for use in transonic Euler-based aerodynamic shape optimization problems with hundreds to thousands of independent design variables.

  10. Application of Parallel Adjoint-Based Error Estimation and Anisotropic Grid Adaptation for Three-Dimensional Aerospace Configurations

    NASA Technical Reports Server (NTRS)

    Lee-Rausch, E. M.; Park, M. A.; Jones, W. T.; Hammond, D. P.; Nielsen, E. J.

    2005-01-01

    This paper demonstrates the extension of error estimation and adaptation methods to parallel computations enabling larger, more realistic aerospace applications and the quantification of discretization errors for complex 3-D solutions. Results were shown for an inviscid sonic-boom prediction about a double-cone configuration and a wing/body segmented leading edge (SLE) configuration where the output function of the adjoint was pressure integrated over a part of the cylinder in the near field. After multiple cycles of error estimation and surface/field adaptation, a significant improvement in the inviscid solution for the sonic boom signature of the double cone was observed. Although the double-cone adaptation was initiated from a very coarse mesh, the near-field pressure signature from the final adapted mesh compared very well with the wind-tunnel data which illustrates that the adjoint-based error estimation and adaptation process requires no a priori refinement of the mesh. Similarly, the near-field pressure signature for the SLE wing/body sonic boom configuration showed a significant improvement from the initial coarse mesh to the final adapted mesh in comparison with the wind tunnel results. Error estimation and field adaptation results were also presented for the viscous transonic drag prediction of the DLR-F6 wing/body configuration, and results were compared to a series of globally refined meshes. Two of these globally refined meshes were used as a starting point for the error estimation and field-adaptation process where the output function for the adjoint was the total drag. The field-adapted results showed an improvement in the prediction of the drag in comparison with the finest globally refined mesh and a reduction in the estimate of the remaining drag error. The adjoint-based adaptation parameter showed a need for increased resolution in the surface of the wing/body as well as a need for wake resolution downstream of the fuselage and wing trailing edge

  11. Plumes, Hotspot & Slabs Imaged by Global Adjoint Tomography

    NASA Astrophysics Data System (ADS)

    Bozdag, E.; Lefebvre, M. P.; Lei, W.; Peter, D. B.; Smith, J. A.; Komatitsch, D.; Tromp, J.

    2015-12-01

    We present the "first generation" global adjoint tomography model based on 3D wave simulations, which is the result of 15 conjugate-gradient iterations with confined transverse isotropy to the upper mantle. Our starting model is the 3D mantle and crustal models S362ANI (Kustowski et al. 2008) and Crust2.0 (Bassin et al. 2000), respectively. We take into account the full nonlinearity of wave propagation in numerical simulations including attenuation (both in forward and adjoint simulations), topography/bathymetry, etc., using the GPU version of the SPECFEM3D_GLOBE package. We invert for crust and mantle together without crustal corrections to avoid any bias in mantle structure. We started with an initial selection of 253 global CMT events within the magnitude range 5.8 ≤ Mw ≤ 7.0 with numerical simulations having resolution down to 27 s combining 30-s body and 60-s surface waves. After the 12th iteration we increased the resolution to 17 s, including higher-frequency body waves as well as going down to 45 s in surface-wave measurements. We run 180-min seismograms and assimilate all minor- and major-arc body and surface waves. Our 15th iteration model update shows a tantalisingly enhanced image of the Tahiti plume as well as various other plumes and hotspots, such as Caroline, Galapagos, Yellowstone, Erebus, etc. Furthermore, we see clear improvements in slab resolution along the Hellenic and Japan Arcs, as well as subduction along the East of Scotia Plate, which does not exist in the initial model. Point-spread function tests (Fichtner & Trampert 2011) suggest that we are close to the resolution of continental-scale studies in our global inversions and able to confidently map features, for instance, at the scale of the Yellowstone hotspot. This is a clear consequence of our multi-scale smoothing strategy, in which we define our smoothing operator as a function of the approximate Hessian kernel and smooth our gradients less wherever we have good ray coverage

  12. The factorization method and ground state energy bounds

    NASA Astrophysics Data System (ADS)

    Schmutz, M.

    1985-04-01

    We discuss the relationship between the factorization method and the Barnsley bound to the ground state energy. The latter method is extended in such a way that both lower and upper analytic bounds can be obtained.

  13. Method for solid state crystal growth

    DOEpatents

    Nolas, George S.; Beekman, Matthew K.

    2013-04-09

    A novel method for high quality crystal growth of intermetallic clathrates is presented. The synthesis of high quality pure phase crystals has been complicated by the simultaneous formation of both clathrate type-I and clathrate type-II structures. It was found that selective, phase pure, single-crystal growth of type-I and type-II clathrates can be achieved by maintaining sufficient partial pressure of a chemical constituent during slow, controlled deprivation of the chemical constituent from the primary reactant. The chemical constituent is slowly removed from the primary reactant by the reaction of the chemical constituent vapor with a secondary reactant, spatially separated from the primary reactant, in a closed volume under uniaxial pressure and heat to form the single phase pure crystals.

  14. Improving Upon String Methods for Transition State Discovery.

    PubMed

    Chaffey-Millar, Hugh; Nikodem, Astrid; Matveev, Alexei V; Krüger, Sven; Rösch, Notker

    2012-02-14

    Transition state discovery via application of string methods has been researched on two fronts. The first front involves development of a new string method, named the Searching String method, while the second one aims at estimating transition states from a discretized reaction path. The Searching String method has been benchmarked against a number of previously existing string methods and the Nudged Elastic Band method. The developed methods have led to a reduction in the number of gradient calls required to optimize a transition state, as compared to existing methods. The Searching String method reported here places new beads on a reaction pathway at the midpoint between existing beads, such that the resolution of the path discretization in the region containing the transition state grows exponentially with the number of beads. This approach leads to favorable convergence behavior and generates more accurate estimates of transition states from which convergence to the final transition states occurs more readily. Several techniques for generating improved estimates of transition states from a converged string or nudged elastic band have been developed and benchmarked on 13 chemical test cases. Optimization approaches for string methods, and pitfalls therein, are discussed.

  15. Periodic differential equations with self-adjoint monodromy operator

    NASA Astrophysics Data System (ADS)

    Yudovich, V. I.

    2001-04-01

    A linear differential equation \\dot u=A(t)u with p-periodic (generally speaking, unbounded) operator coefficient in a Euclidean or a Hilbert space \\mathbb H is considered. It is proved under natural constraints that the monodromy operator U_p is self-adjoint and strictly positive if A^*(-t)=A(t) for all t\\in\\mathbb R.It is shown that Hamiltonian systems in the class under consideration are usually unstable and, if they are stable, then the operator U_p reduces to the identity and all solutions are p-periodic.For higher frequencies averaged equations are derived. Remarkably, high-frequency modulation may double the number of critical values.General results are applied to rotational flows with cylindrical components of the velocity a_r=a_z=0, a_\\theta=\\lambda c(t)r^\\beta, \\beta<-1, c(t) is an even p-periodic function, and also to several problems of free gravitational convection of fluids in periodic fields.

  16. Skyrmions in Yang-Mills theories with massless adjoint quarks

    SciTech Connect

    Auzzi, R.; Bolognesi, S.; Shifman, M.

    2008-06-15

    Dynamics of SU(N{sub c}) Yang-Mills theories with N{sub f} adjoint Weyl fermions is quite different from that of SU(N{sub c}) gauge theories with fundamental quarks. The symmetry breaking pattern is SU(N{sub f}){yields}SO(N{sub f}). The corresponding sigma model supports Skyrmions whose microscopic identification is not immediately clear. We address this issue as well as the issue of the Skyrmion stability. The case of N{sub f}=2 had been considered previously. Here we discuss N{sub f}{>=}3. We discuss the coupling between the massless Goldstone bosons and massive composite fermions [with mass O(N{sub c}{sup 0})] from the standpoint of the low-energy chiral sigma model. We derive the Wess-Zumino-Novikov-Witten term and then determine Skyrmion statistics. We also determine their fermion number (mod 2) and observe an abnormal relation between the statistics and the fermion number. This explains the Skyrmion stability. In addition, we consider another microscopic theory--SO(N{sub c}) Yang-Mills with N{sub f} Weyl fermions in the vectorial representation--which has the same chiral symmetry breaking pattern and the same chiral Lagrangian. We discuss distinctive features of these two scenarios.

  17. Nonlinear self-adjointness, conservation laws, and the construction of solutions of partial differential equations using conservation laws

    NASA Astrophysics Data System (ADS)

    Ibragimov, N. Kh; Avdonina, E. D.

    2013-10-01

    The method of nonlinear self-adjointness, which was recently developed by the first author, gives a generalization of Noether's theorem. This new method significantly extends approaches to constructing conservation laws associated with symmetries, since it does not require the existence of a Lagrangian. In particular, it can be applied to any linear equations and any nonlinear equations that possess at least one local conservation law. The present paper provides a brief survey of results on conservation laws which have been obtained by this method and published mostly in recent preprints of the authors, along with a method for constructing exact solutions of systems of partial differential equations with the use of conservation laws. In most cases the solutions obtained by the method of conservation laws cannot be found as invariant or partially invariant solutions. Bibliography: 23 titles.

  18. High-resolution Adjoint Tomography of the Eastern Venezuelan Crust using Empirical Green's Function Waveforms from Ambient Noise Interferometry

    NASA Astrophysics Data System (ADS)

    Chen, M.; Masy, J.; Niu, F.; Levander, A.

    2014-12-01

    We present a high-resolution 3D crustal model of Eastern Venezuela from a full waveform inversion adjoint tomography technique, based on the spectral-element method. Empirical Green's functions (EGFs) of Rayleigh waves from ambient noise interferometry serve as the observed waveforms. Rayleigh wave signals in the period range of 10 - 50 s were extracted by cross-correlations of 48 stations from both Venezuelan national seismic network and the BOLIVAR project array. The synthetic Green's functions (SGFs) are calculated with an initial regional 3D shear wave model determined from ballistic Rayleigh wave tomography from earthquake records with periods longer than 20 s. The frequency-dependent traveltime time misfits between the SGFs and EGFs are minimized iteratively using adjoint tomography = to refine 3D crustal structure [Chen et al. 2014]. The final 3D model shows lateral shear wave velocity variations that are well correlated with the geological terranes within the continental interior. In particular, the final model reveals low velocities distributed along the axis of the Espino Graben, indicating that the graben has a substantially different crustal structure than the rest of the Eastern Venezuela Basin. We also observe high shear velocities in the lower crust beneath some of the subterranes of the Proterozoic-Archean Guayana Shield.

  19. A Flexible Transition State Searching Method for Atmospheric Reaction Systems

    SciTech Connect

    Lin, Xiao-Xiao; Liu, Yi-Rong; Huang, Teng; Chen, Jiao; Jiang, Shuai; Huang, Wei

    2015-04-01

    The precise and rapid exploration of transition states (TSs) is a major challenge when studying atmospheric reactions due to their complexity. In this work, a Monte Carlo Transition State Search Method (MCTSSM), which integrates Monte Carlo sampling technique with transition state optimization methods using an efficient computer script, has been developed for transition state searches. The efficiency and the potential application in atmospheric reactions of this method have been demonstrated by three types of test suits related to the reactions of atmospheric volatile organic compounds (VOCs): (1) OH addition, (2) OH hydrogen-abstraction, and (3) the other reactive group (e.g. Cl, O3, NO3), especially for the reaction of β-pinene-sCI (stabilized Criegee Intermediates) with water. It was shown that the application of this method with effective restricted parameters has greatly simplified the time-consuming and tedious manual search procedure for transition state (TS) of the bimolecular reaction systems.

  20. A flexible transition state searching method for atmospheric reaction systems

    NASA Astrophysics Data System (ADS)

    Lin, Xiao-Xiao; Liu, Yi-Rong; Huang, Teng; Chen, Jiao; Jiang, Shuai; Huang, Wei

    2015-04-01

    The precise and rapid exploration of transition states (TSs) is a major challenge when studying atmospheric reactions due to their complexity. In this work, a Monte Carlo Transition State Search Method (MCTSSM), which integrates Monte Carlo sampling technique with transition state optimization methods using an efficient computer script, has been developed for transition state searches. The efficiency and the potential application in atmospheric reactions of this method have been demonstrated by three types of test suits related to the reactions of atmospheric volatile organic compounds (VOCs): (1) OH addition, (2) OH hydrogen-abstraction, and (3) the other reactive group (e.g. Cl, O3, NO3), especially for the reaction of β-pinene-sCI (stabilized Criegee Intermediates) with water. It was shown that the application of this method with effective restricted parameters has greatly simplified the time-consuming and tedious manual search procedure for transition state (TS) of the bimolecular reaction systems.

  1. Methods for thermodynamic evaluation of battery state of health

    DOEpatents

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

    2013-05-21

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

  2. Multi-point Adjoint-Based Design of Tilt-Rotors in a Noninertial Reference Frame

    NASA Technical Reports Server (NTRS)

    Jones, William T.; Nielsen, Eric J.; Lee-Rausch, Elizabeth M.; Acree, Cecil W.

    2014-01-01

    Optimization of tilt-rotor systems requires the consideration of performance at multiple design points. In the current study, an adjoint-based optimization of a tilt-rotor blade is considered. The optimization seeks to simultaneously maximize the rotorcraft figure of merit in hover and the propulsive efficiency in airplane-mode for a tilt-rotor system. The design is subject to minimum thrust constraints imposed at each design point. The rotor flowfields at each design point are cast as steady-state problems in a noninertial reference frame. Geometric design variables used in the study to control blade shape include: thickness, camber, twist, and taper represented by as many as 123 separate design variables. Performance weighting of each operational mode is considered in the formulation of the composite objective function, and a build up of increasing geometric degrees of freedom is used to isolate the impact of selected design variables. In all cases considered, the resulting designs successfully increase both the hover figure of merit and the airplane-mode propulsive efficiency for a rotor designed with classical techniques.

  3. Comparison of Ensemble and Adjoint Approaches to Variational Optimization of Observational Arrays

    NASA Astrophysics Data System (ADS)

    Nechaev, D.; Panteleev, G.; Yaremchuk, M.

    2015-12-01

    Comprehensive monitoring of the circulation in the Chukchi Sea and Bering Strait is one of the key prerequisites of the successful long-term forecast of the Arctic Ocean state. Since the number of continuously maintained observational platforms is restricted by logistical and political constraints, the configuration of such an observing system should be guided by an objective strategy that optimizes the observing system coverage, design, and the expenses of monitoring. The presented study addresses optimization of system consisting of a limited number of observational platforms with respect to reduction of the uncertainties in monitoring the volume/freshwater/heat transports through a set of key sections in the Chukchi Sea and Bering Strait. Variational algorithms for optimization of observational arrays are verified in the test bed of the set of 4Dvar optimized summer-fall circulations in the Pacific sector of the Arctic Ocean. The results of an optimization approach based on low-dimensional ensemble of model solutions is compared against a more conventional algorithm involving application of the tangent linear and adjoint models. Special attention is paid to the computational efficiency and portability of the optimization procedure.

  4. Optimal ozone reduction policy design using adjoint-based NOx marginal damage information.

    PubMed

    Mesbah, S Morteza; Hakami, Amir; Schott, Stephan

    2013-01-01

    Despite substantial reductions in nitrogen oxide (NOx) emissions in the United States, the success of emission control programs in optimal ozone reduction is disputable because they do not consider the spatial and temporal differences in health and environmental damages caused by NOx emissions. This shortcoming in the current U.S. NOx control policy is explored, and various methodologies for identifying optimal NOx emission control strategies are evaluated. The proposed approach combines an optimization platform with an adjoint (or backward) sensitivity analysis model and is able to examine the environmental performance of the current cap-and-trade policy and two damage-based emissions-differentiated policies. Using the proposed methodology, a 2007 case study of 218 U.S. electricity generation units participating in the NOx trading program is examined. The results indicate that inclusion of damage information can significantly enhance public health performance of an economic instrument. The net benefit under the policy that minimizes the social cost (i.e., health costs plus abatement costs) is six times larger than that of an exchange rate cap-and-trade policy.

  5. Symmetry conserving configuration mixing method with cranked states

    NASA Astrophysics Data System (ADS)

    Borrajo, Marta; Rodríguez, Tomás R.; Luis Egido, J.

    2015-06-01

    We present the first calculations of a symmetry conserving configuration mixing method (SCCM) using time-reversal symmetry breaking Hartree-Fock-Bogoliubov (HFB) states with the Gogny D1S interaction. The method includes particle number and tridimensional angular momentum symmetry restorations as well as configuration mixing within the generator coordinate method (GCM) framework. The nucleus 32Mg is chosen to show the performance and reliability of the calculations. Additionally, 01+, 21+ and 41+ states are computed for the magnesium isotopic chain, where a noticeable compression of the spectrum is obtained by including cranked states, leading to a very good agreement with the known experimental data.

  6. Stabilized FE simulation of prototype thermal-hydraulics problems with integrated adjoint-based capabilities

    NASA Astrophysics Data System (ADS)

    Shadid, J. N.; Smith, T. M.; Cyr, E. C.; Wildey, T. M.; Pawlowski, R. P.

    2016-09-01

    A critical aspect of applying modern computational solution methods to complex multiphysics systems of relevance to nuclear reactor modeling, is the assessment of the predictive capability of specific proposed mathematical models. In this respect the understanding of numerical error, the sensitivity of the solution to parameters associated with input data, boundary condition uncertainty, and mathematical models is critical. Additionally, the ability to evaluate and or approximate the model efficiently, to allow development of a reasonable level of statistical diagnostics of the mathematical model and the physical system, is of central importance. In this study we report on initial efforts to apply integrated adjoint-based computational analysis and automatic differentiation tools to begin to address these issues. The study is carried out in the context of a Reynolds averaged Navier-Stokes approximation to turbulent fluid flow and heat transfer using a particular spatial discretization based on implicit fully-coupled stabilized FE methods. Initial results are presented that show the promise of these computational techniques in the context of nuclear reactor relevant prototype thermal-hydraulics problems.

  7. Issues in measure-preserving three dimensional flow integrators: Self-adjointness, reversibility, and non-uniform time stepping

    SciTech Connect

    Finn, John M.

    2015-03-01

    Properties of integration schemes for solenoidal fields in three dimensions are studied, with a focus on integrating magnetic field lines in a plasma using adaptive time stepping. It is shown that implicit midpoint (IM) and a scheme we call three-dimensional leapfrog (LF) can do a good job (in the sense of preserving KAM tori) of integrating fields that are reversible, or (for LF) have a 'special divergence-free' property. We review the notion of a self-adjoint scheme, showing that such schemes are at least second order accurate and can always be formed by composing an arbitrary scheme with its adjoint. We also review the concept of reversibility, showing that a reversible but not exactly volume-preserving scheme can lead to a fractal invariant measure in a chaotic region, although this property may not often be observable. We also show numerical results indicating that the IM and LF schemes can fail to preserve KAM tori when the reversibility property (and the SDF property for LF) of the field is broken. We discuss extensions to measure preserving flows, the integration of magnetic field lines in a plasma and the integration of rays for several plasma waves. The main new result of this paper relates to non-uniform time stepping for volume-preserving flows. We investigate two potential schemes, both based on the general method of Ref. [11], in which the flow is integrated in split time steps, each Hamiltonian in two dimensions. The first scheme is an extension of the method of extended phase space, a well-proven method of symplectic integration with non-uniform time steps. This method is found not to work, and an explanation is given. The second method investigated is a method based on transformation to canonical variables for the two split-step Hamiltonian systems. This method, which is related to the method of non-canonical generating functions of Ref. [35], appears to work very well.

  8. Adjoint-based airfoil shape optimization in transonic flow

    NASA Astrophysics Data System (ADS)

    Gramanzini, Joe-Ray

    The primary focus of this work is efficient aerodynamic shape optimization in transonic flow. Adjoint-based optimization techniques are employed on airfoil sections and evaluated in terms of computational accuracy as well as efficiency. This study examines two test cases proposed by the AIAA Aerodynamic Design Optimization Discussion Group. The first is a two-dimensional, transonic, inviscid, non-lifting optimization of a Modified-NACA 0012 airfoil. The second is a two-dimensional, transonic, viscous optimization problem using a RAE 2822 airfoil. The FUN3D CFD code of NASA Langley Research Center is used as the ow solver for the gradient-based optimization cases. Two shape parameterization techniques are employed to study their effect and the number of design variables on the final optimized shape: Multidisciplinary Aerodynamic-Structural Shape Optimization Using Deformation (MASSOUD) and the BandAids free-form deformation technique. For the two airfoil cases, angle of attack is treated as a global design variable. The thickness and camber distributions are the local design variables for MASSOUD, and selected airfoil surface grid points are the local design variables for BandAids. Using the MASSOUD technique, a drag reduction of 72.14% is achieved for the NACA 0012 case, reducing the total number of drag counts from 473.91 to 130.59. Employing the BandAids technique yields a 78.67% drag reduction, from 473.91 to 99.98. The RAE 2822 case exhibited a drag reduction from 217.79 to 132.79 counts, a 39.05% decrease using BandAids.

  9. Generalized adjoint consistent treatment of wall boundary conditions for compressible flows

    NASA Astrophysics Data System (ADS)

    Hartmann, Ralf; Leicht, Tobias

    2015-11-01

    In this article, we revisit the adjoint consistency analysis of Discontinuous Galerkin discretizations of the compressible Euler and Navier-Stokes equations with application to the Reynolds-averaged Navier-Stokes and k- ω turbulence equations. Here, particular emphasis is laid on the discretization of wall boundary conditions. While previously only one specific combination of discretizations of wall boundary conditions and of aerodynamic force coefficients has been shown to give an adjoint consistent discretization, in this article we generalize this analysis and provide a discretization of the force coefficients for any consistent discretization of wall boundary conditions. Furthermore, we demonstrate that a related evaluation of the cp- and cf-distributions is required. The freedom gained in choosing the discretization of boundary conditions without loosing adjoint consistency is used to devise a new adjoint consistent discretization including numerical fluxes on the wall boundary which is more robust than the adjoint consistent discretization known up to now. While this work is presented in the framework of Discontinuous Galerkin discretizations, the insight gained is also applicable to (and thus valuable for) other discretization schemes. In particular, the discretization of integral quantities, like the drag, lift and moment coefficients, as well as the discretization of local quantities at the wall like surface pressure and skin friction should follow as closely as possible the discretization of the flow equations and boundary conditions at the wall boundary.

  10. A New Method for Incremental Testing of Finite State Machines

    NASA Technical Reports Server (NTRS)

    Pedrosa, Lehilton Lelis Chaves; Moura, Arnaldo Vieira

    2010-01-01

    The automatic generation of test cases is an important issue for conformance testing of several critical systems. We present a new method for the derivation of test suites when the specification is modeled as a combined Finite State Machine (FSM). A combined FSM is obtained conjoining previously tested submachines with newly added states. This new concept is used to describe a fault model suitable for incremental testing of new systems, or for retesting modified implementations. For this fault model, only the newly added or modified states need to be tested, thereby considerably reducing the size of the test suites. The new method is a generalization of the well-known W-method and the G-method, but is scalable, and so it can be used to test FSMs with an arbitrarily large number of states.

  11. 7 CFR 215.5 - Method of payment to States.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... Agriculture Regulations of the Department of Agriculture (Continued) FOOD AND NUTRITION SERVICE, DEPARTMENT OF AGRICULTURE CHILD NUTRITION PROGRAMS SPECIAL MILK PROGRAM FOR CHILDREN § 215.5 Method of payment to States. (a... Authorities and child-care institutions through presentation by designated State officials of a...

  12. 7 CFR 220.5 - Method of payment to States.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... Agriculture Regulations of the Department of Agriculture (Continued) FOOD AND NUTRITION SERVICE, DEPARTMENT OF AGRICULTURE CHILD NUTRITION PROGRAMS SCHOOL BREAKFAST PROGRAM § 220.5 Method of payment to States. Funds to be paid to any State for the School Breakfast Program shall be made available by means of Letters...

  13. Anelastic sensitivity kernels with parsimonious storage for adjoint tomography and full waveform inversion

    NASA Astrophysics Data System (ADS)

    Komatitsch, Dimitri; Xie, Zhinan; Bozdağ, Ebru; Sales de Andrade, Elliott; Peter, Daniel; Liu, Qinya; Tromp, Jeroen

    2016-06-01

    We introduce a technique to compute exact anelastic sensitivity kernels in the time domain using parsimonious disk storage. The method is based on a reordering of the time loop of time-domain forward/adjoint wave propagation solvers combined with the use of a memory buffer. It avoids instabilities that occur when time-reversing dissipative wave propagation simulations. The total number of required time steps is unchanged compared to usual acoustic or elastic approaches. The cost is reduced by a factor of 4/3 compared to the case in which anelasticity is partially accounted for by accommodating the effects of physical dispersion. We validate our technique by performing a test in which we compare the Kα sensitivity kernel to the exact kernel obtained by saving the entire forward calculation. This benchmark confirms that our approach is also exact. We illustrate the importance of including full attenuation in the calculation of sensitivity kernels by showing significant differences with physical-dispersion-only kernels.

  14. Anelastic sensitivity kernels with parsimonious storage for adjoint tomography and full waveform inversion

    NASA Astrophysics Data System (ADS)

    Komatitsch, Dimitri; Xie, Zhinan; Bozdaǧ, Ebru; Sales de Andrade, Elliott; Peter, Daniel; Liu, Qinya; Tromp, Jeroen

    2016-09-01

    We introduce a technique to compute exact anelastic sensitivity kernels in the time domain using parsimonious disk storage. The method is based on a reordering of the time loop of time-domain forward/adjoint wave propagation solvers combined with the use of a memory buffer. It avoids instabilities that occur when time-reversing dissipative wave propagation simulations. The total number of required time steps is unchanged compared to usual acoustic or elastic approaches. The cost is reduced by a factor of 4/3 compared to the case in which anelasticity is partially accounted for by accommodating the effects of physical dispersion. We validate our technique by performing a test in which we compare the Kα sensitivity kernel to the exact kernel obtained by saving the entire forward calculation. This benchmark confirms that our approach is also exact. We illustrate the importance of including full attenuation in the calculation of sensitivity kernels by showing significant differences with physical-dispersion-only kernels.

  15. Adjoint-weighted variational formulation for a direct computational solution of an inverse heat conduction problem

    NASA Astrophysics Data System (ADS)

    Barbone, Paul E.; Oberai, Assad A.; Harari, Isaac

    2007-12-01

    We consider the direct (i.e. non-iterative) solution of the inverse problem of heat conduction for which at least two interior temperature fields are available. The strong form of the problem for the single, unknown, thermal conductivity field is governed by two partial differential equations of pure advective transport. The given temperature fields must satisfy a compatibility condition for the problem to have a solution. We introduce a novel variational formulation, the adjoint-weighted equation (AWE), for solving the two-field problem. In this case, the gradients of two given temperature fields must be linearly independent in the entire domain, a weaker condition than the compatibility required by the strong form. We show that the solution of the AWE formulation is equivalent to that of the strong form when both are well posed. We prove that the Galerkin discretization of the AWE formulation leads to a stable, convergent numerical method that has optimal rates of convergence. We show computational examples that confirm these optimal rates. The AWE formulation shows good numerical performance on problems with both smooth and rough coefficients and solutions.

  16. Estimates of Asian dust sources using the adjoint of GEOS-Chem

    NASA Astrophysics Data System (ADS)

    Jeong, J.; Park, R.; Ku, B.

    2011-12-01

    Soil dust aerosols, typically originated from northern China, southern Mongolia, and the Taklamakan desert in spring, have large impacts on human health, local visibility, air quality, and climate in Asia. Large uncertainty, however, exists in estimates of dust emissions in 3-D models. We develop the adjoint of dust modeling in a global chemical transport model, GEOS-Chem, using a four-dimensional variational method and apply it to obtain optimized dust sources over East Asia in April 2001 together with surface PM10 aerosol measurements from the Chinese ambient air pollution index, the Korean Ministry of Environment, and the Acid Deposition Monitoring Network. The optimized dust sources from the assimilation show a large decrease in dust emissions over the Gobi Desert. To evaluate the assimilated results, we compare simulated dust aerosol optical depths (AODs) using the optimized sources with the Total Ozone Mapping Spectrometer aerosol index and the Multi-angle Imaging Spectrometer AOD data. We find that the optimized sources result in much better agreement with the observations, especially in the context of improved the spatial distribution of the simulated AOD compared with the observation over East Asia.

  17. Adjoint sensitivity analysis of thermoacoustic instability in a nonlinear Helmholtz solver

    NASA Astrophysics Data System (ADS)

    Juniper, Matthew; Magri, Luca

    2014-11-01

    Thermoacoustic instability is a persistent problem in aircraft and rocket engines. It occurs when heat release in the combustion chamber synchronizes with acoustic oscillations. It is always noisy and can sometimes result in catastrophic failure of the engine. Typically, the heat release from the flame is assumed to equal the acoustic velocity at a reference point multiplied by a spatially-varying function (the flame envelope) subject to a spatially-varying time delay. This models hydrodynamic perturbations convecting down the flame causing subsequent heat release perturbations. This creates an eigenvalue problem that is linear in the acoustic pressure but nonlinear in the complex frequency, omega. This can be solved as a sequence of linear eigenvalue problems in which the operators are updated with a new value of omega after each iteration. Adjoint methods find the sensitivity of each eigenmode to all the parameters simultaneously and are well suited to thermoacoustic problems because there are a few interesting eigenmodes but many influential parameters. The challenge here is to express the sensitivity of the eigenvalue at the final iteration to an arbitrary change in the parameters of the first iteration. This is a promising new technique for the control of thermoacoustics. European Research Council Grant Number 2590620.

  18. Time dependent adjoint-based optimization for coupled fluid-structure problems

    NASA Astrophysics Data System (ADS)

    Mishra, Asitav; Mani, Karthik; Mavriplis, Dimitri; Sitaraman, Jay

    2015-07-01

    A formulation for sensitivity analysis of fully coupled time-dependent aeroelastic problems is given in this paper. Both forward sensitivity and adjoint sensitivity formulations are derived that correspond to analogues of the fully coupled non-linear aeroelastic analysis problem. Both sensitivity analysis formulations make use of the same iterative disciplinary solution techniques used for analysis, and make use of an analogous coupling strategy. The information passed between fluid and structural solvers is dimensionally equivalent in all cases, enabling the use of the same data structures for analysis, forward and adjoint problems. The fully coupled adjoint formulation is then used to perform rotor blade design optimization for a four bladed HART2 rotor in hover conditions started impulsively from rest. The effect of time step size and mesh resolution on optimization results is investigated.

  19. Tracking influential haze source areas in North China using an adjoint model, GRAPES-CUACE

    NASA Astrophysics Data System (ADS)

    An, X. Q.; Zhai, S. X.; Jin, M.; Gong, S. L.; Wang, Y.

    2015-08-01

    Based upon the adjoint theory, the adjoint of the aerosol module in the atmospheric chemical modeling system GRAPES-CUACE (Global/Regional Assimilation and PrEdiction System coupled with the CMA Unified Atmospheric Chemistry Environment) was developed and tested for its correctness. Through statistic comparison, BC (black carbon aerosol) concentrations simulated by GRAPES-CUACE were generally consistent with observations from Nanjiao (one urban observation station) and Shangdianzi (one rural observation station) stations. To track the most influential emission-sources regions and the most influential time intervals for the high BC concentration during the simulation period, the adjoint model was adopted to simulate the sensitivity of average BC concentration over Beijing at the highest concentration time point (referred to as the Objective Function) with respect to BC emission amount over Beijing-Tianjin-Hebei region. Four types of regions were selected based on administrative division and sensitivity coefficient distribution. The adjoint model was used to quantify the effects of emission-sources reduction in different time intervals over different regions by one independent simulation. Effects of different emission reduction strategies based on adjoint sensitivity information show that the more influential regions (regions with relatively larger sensitivity coefficients) do not necessarily correspond to the administrative regions, and the influence effectiveness of sensitivity-oriented regions was greater than the administrative divisions. The influence of emissions on the objective function decreases sharply approximately for the pollutants emitted 17-18 h ago in this episode. Therefore, controlling critical emission regions during critical time intervals on the basis of adjoint sensitivity analysis is much more efficient than controlling administrative specified regions during an experiential time period.

  20. Methods for determining the physiological state of a plant

    DOEpatents

    Kramer, David M.; Sacksteder, Colette

    2003-09-23

    The present invention provides methods for measuring a photosynthetic parameter. The methods of the invention include the steps of: (a) illuminating a plant leaf until steady-state photosynthesis is achieved; (b) subjecting the illuminated plant leaf to a period of darkness; (c) using a kinetic spectrophotometer or kinetic spectrophotometer/fluorimeter to collect spectral data from the plant leaf treated in accordance with steps (a) and (b); and (d) determining a photosynthetic parameter from the spectral data. In another aspect, the invention provides methods for determining the physiological state of a plant.

  1. Aerodynamic Shape Optimization of Supersonic Aircraft Configurations via an Adjoint Formulation on Parallel Computers

    NASA Technical Reports Server (NTRS)

    Reuther, James; Alonso, Juan Jose; Rimlinger, Mark J.; Jameson, Antony

    1996-01-01

    This work describes the application of a control theory-based aerodynamic shape optimization method to the problem of supersonic aircraft design. The design process is greatly accelerated through the use of both control theory and a parallel implementation on distributed memory computers. Control theory is employed to derive the adjoint differential equations whose solution allows for the evaluation of design gradient information at a fraction of the computational cost required by previous design methods. The resulting problem is then implemented on parallel distributed memory architectures using a domain decomposition approach, an optimized communication schedule, and the MPI (Message Passing Interface) Standard for portability and efficiency. The final result achieves very rapid aerodynamic design based on higher order computational fluid dynamics methods (CFD). In our earlier studies, the serial implementation of this design method was shown to be effective for the optimization of airfoils, wings, wing-bodies, and complex aircraft configurations using both the potential equation and the Euler equations. In our most recent paper, the Euler method was extended to treat complete aircraft configurations via a new multiblock implementation. Furthermore, during the same conference, we also presented preliminary results demonstrating that this basic methodology could be ported to distributed memory parallel computing architectures. In this paper, our concern will be to demonstrate that the combined power of these new technologies can be used routinely in an industrial design environment by applying it to the case study of the design of typical supersonic transport configurations. A particular difficulty of this test case is posed by the propulsion/airframe integration.

  2. Aerodynamic Shape Optimization of Supersonic Aircraft Configurations via an Adjoint Formulation on Parallel Computers

    NASA Technical Reports Server (NTRS)

    Reuther, James; Alonso, Juan Jose; Rimlinger, Mark J.; Jameson, Antony

    1996-01-01

    This work describes the application of a control theory-based aerodynamic shape optimization method to the problem of supersonic aircraft design. The design process is greatly accelerated through the use of both control theory and a parallel implementation on distributed memory computers. Control theory is employed to derive the adjoint differential equations whose solution allows for the evaluation of design gradient information at a fraction of the computational cost required by previous design methods (13, 12, 44, 38). The resulting problem is then implemented on parallel distributed memory architectures using a domain decomposition approach, an optimized communication schedule, and the MPI (Message Passing Interface) Standard for portability and efficiency. The final result achieves very rapid aerodynamic design based on higher order computational fluid dynamics methods (CFD). In our earlier studies, the serial implementation of this design method (19, 20, 21, 23, 39, 25, 40, 41, 42, 43, 9) was shown to be effective for the optimization of airfoils, wings, wing-bodies, and complex aircraft configurations using both the potential equation and the Euler equations (39, 25). In our most recent paper, the Euler method was extended to treat complete aircraft configurations via a new multiblock implementation. Furthermore, during the same conference, we also presented preliminary results demonstrating that the basic methodology could be ported to distributed memory parallel computing architectures [241. In this paper, our concem will be to demonstrate that the combined power of these new technologies can be used routinely in an industrial design environment by applying it to the case study of the design of typical supersonic transport configurations. A particular difficulty of this test case is posed by the propulsion/airframe integration.

  3. Adjoint sensitivity structures of typhoon DIANMU (2010) based on a global model

    NASA Astrophysics Data System (ADS)

    Kim, S.; Kim, H.; Joo, S.; Shin, H.; Won, D.

    2010-12-01

    Sung-Min Kim1, Hyun Mee Kim1, Sang-Won Joo2, Hyun-Cheol Shin2, DukJin Won2 Department of Atmospheric Sciences, Yonsei University, Seoul, Korea1 Korea Meteorological Administration2 Submitted to AGU 2010 Fall Meeting 13-17 December 2010, San Francisco, CA The path and intensity forecast of typhoons (TYs) depend on the initial condition of the TY itself and surrounding background fields. Because TYs are evolved on the ocean, there are not many observational data available. In this sense, additional observations on the western North Pacific are necessary to get the proper initial condition of TYs. Due to the limited resource of observing facilities, identifying the sensitive regions for the specific forecast aspect in the forecast region of interest will be very beneficial to decide where to deploy additional observations. The additional observations deployed in those sensitive regions are called as the adaptive observations, and the strategies to decide the sensitive regions are called as the adaptive observation strategies. Among the adaptive observation strategies, the adjoint sensitivity represents the gradient of some forecast aspects with respect to the control variables of the model (i.e., initial conditions, boundary conditions, and parameters) (Errico 1997). According to a recent research on the adjoint sensitivity of a TY based on a regional model, the sensitive regions are located horizontally in the right half circle of the TY, and vertically in the lower and upper troposphere near the TY (Kim and Jung 2006). Because the adjoint sensitivity based on a regional model is calculated in a relatively small domain, the adjoint sensitivity structures may be affected by the size and location of the domain. In this study, the adjoint sensitivity distributions for TY DIANMU (2010) based on a global model are investigated. The adjoint sensitivity based on a global model is calculated by using the perturbation forecast (PF) and adjoint PF model of the Unified Model at

  4. Note: Excited State Studies of Ozone using State-Specific Multireference Coupled Cluster Methods

    SciTech Connect

    Bhaskaran-Nair, Kiran; Kowalski, Karol

    2012-12-07

    Vertical excitation energies obtained with state-specific multi-reference coupled cluster (MRCC) methods are reported for the ozone molecule. Using state-specific MRCC non-iterative methods with singles, doubles, and non-iterative triples (MRCCSD(T)) we obtain 4.40 eV for the challenging doubly excited 21A1 state when using a reliable model space. This estimate is in good agreement with experiment (4.5 eV). We also compare our MRCC results with the excitation energies obtained with high-order equation-of-motion coupled cluster methods

  5. A Nonlinear Programming Perspective on Sensitivity Calculations for Systems Governed by State Equations

    NASA Technical Reports Server (NTRS)

    Lewis, Robert Michael

    1997-01-01

    This paper discusses the calculation of sensitivities. or derivatives, for optimization problems involving systems governed by differential equations and other state relations. The subject is examined from the point of view of nonlinear programming, beginning with the analytical structure of the first and second derivatives associated with such problems and the relation of these derivatives to implicit differentiation and equality constrained optimization. We also outline an error analysis of the analytical formulae and compare the results with similar results for finite-difference estimates of derivatives. We then attend to an investigation of the nature of the adjoint method and the adjoint equations and their relation to directions of steepest descent. We illustrate the points discussed with an optimization problem in which the variables are the coefficients in a differential operator.

  6. Top-Down Inversion of Aerosol Emissions through Adjoint Integration of Satellite Radiance and GEOS-Chem Chemical Transport Model

    NASA Astrophysics Data System (ADS)

    Xu, X.; Wang, J.; Henze, D. K.; Qu, W.; Kopacz, M.

    2012-12-01

    The knowledge of aerosol emissions from both natural and anthropogenic sources are needed to study the impacts of tropospheric aerosol on atmospheric composition, climate, and human health, but large uncertainties persist in quantifying the aerosol sources with the current bottom-up methods. This study presents a new top-down approach that spatially constrains the amount of aerosol emissions from satellite (MODIS) observed reflectance with the adjoint of a chemistry transport model (GEOS-Chem). We apply this technique with a one-month case study (April 2008) over the East Asia. The bottom-up estimated sulfate-nitrate-ammonium precursors, such as sulfur dioxide (SO2), ammonia (NH3), and nitrogen oxides (NOx), all from INTEX-B 2006 inventory, emissions of black carbon (BC), organic carbon (OC) from Bond-2007 inventory, and mineral dust simulated from DEAD dust mobilization scheme, are spatially optimized from the GEOS-Chem model and its adjoint constrained by the aerosol optical depth (AOD) that are derived from MODIS reflectance with the GEOS-Chem aerosol single scattering properties. The adjoint inverse modeling for the study period yields notable decreases in anthropogenic aerosol emissions over China: 436 Gg (33.5%) for SO2, 378 Gg (34.5%) for NH3, 319 (18.8%) for NOx, 10 Gg (9.1%) for BC, and 30 Gg (15.0%) for OC. The total amount of the mineral dust emission is reduced by 56.4% from the DEAD mobilization module which simulates dust production of 19020 Gg. Sub-regional adjustments are significant and directions of changes are spatially different. The model simulation with optimized aerosol emissions shows much better agreement with independent observations from sun-spectrophotometer observed AOD from AERONET, MISR (Multi-angle Imaging SpectroRadiometer) AOD, OMI (Ozone Monitoring Instrument) NO2 and SO2 columns, and surface aerosol concentrations measured over both anthropogenic pollution and dust source regions. Assuming the used bottom-up anthropogenic

  7. A simple method for labeling CT images with respiratory states

    SciTech Connect

    Berlinger, Kajetan; Sauer, Otto; Vences, Lucia; Roth, Michael

    2006-09-15

    A method is described for labeling CT images with their respiratory state by a needle, connected to the patient's chest/abdomen. By means of a leverage the needle follows the abdominal respiratory motion. The needle is visible as a blurred spot in every CT slice. The method was tested with nine patients. A series of volume scans during free breathing was performed. The detected positions of the moving needle in every single slice were compared to each other thus enabling respiratory state assignment. The tool is an inexpensive alternative to complex respiratory measuring tools for four dimensional (4D) CT and was greatly accepted in the clinic due to its simplicity.

  8. Forward and adjoint spectral-element simulations of seismic wave propagation using hardware accelerators

    NASA Astrophysics Data System (ADS)

    Peter, Daniel; Videau, Brice; Pouget, Kevin; Komatitsch, Dimitri

    2015-04-01

    Improving the resolution of tomographic images is crucial to answer important questions on the nature of Earth's subsurface structure and internal processes. Seismic tomography is the most prominent approach where seismic signals from ground-motion records are used to infer physical properties of internal structures such as compressional- and shear-wave speeds, anisotropy and attenuation. Recent advances in regional- and global-scale seismic inversions move towards full-waveform inversions which require accurate simulations of seismic wave propagation in complex 3D media, providing access to the full 3D seismic wavefields. However, these numerical simulations are computationally very expensive and need high-performance computing (HPC) facilities for further improving the current state of knowledge. During recent years, many-core architectures such as graphics processing units (GPUs) have been added to available large HPC systems. Such GPU-accelerated computing together with advances in multi-core central processing units (CPUs) can greatly accelerate scientific applications. There are mainly two possible choices of language support for GPU cards, the CUDA programming environment and OpenCL language standard. CUDA software development targets NVIDIA graphic cards while OpenCL was adopted mainly by AMD graphic cards. In order to employ such hardware accelerators for seismic wave propagation simulations, we incorporated a code generation tool BOAST into an existing spectral-element code package SPECFEM3D_GLOBE. This allows us to use meta-programming of computational kernels and generate optimized source code for both CUDA and OpenCL languages, running simulations on either CUDA or OpenCL hardware accelerators. We show here applications of forward and adjoint seismic wave propagation on CUDA/OpenCL GPUs, validating results and comparing performances for different simulations and hardware usages.

  9. Analysis of Correlated Coupling of Monte Carlo Forward and Adjoint Histories

    SciTech Connect

    Ueki, Taro; Hoogenboom, J.E.; Kloosterman, J. L.

    2001-02-15

    In Monte Carlo correlated coupling, forward and adjoint particle histories are initiated in exactly opposite directions at an arbitrarily placed surface between a physical source and a physical detector. It is shown that this coupling calculation can become more efficient than standard forward calculations. In many cases, the basic form of correlated coupling is less efficient than standard forward calculations. This inherent inefficiency can be overcome by applying a black absorber perturbation to either the forward or the adjoint problem and by processing the product of batch averages as one statistical entity. The usage of the black absorber is based on the invariance of the response flow integral with a material perturbation in either the physical detector side volume in the forward problem or the physical source side volume in the adjoint problem. The batch-average product processing makes use of a quadratic increase of the nonzero coupled-score probability. All the developments have been done in such a way that improved efficiency schemes available in widely distributed Monte Carlo codes can be applied to both the forward and adjoint simulations. Also, the physical meaning of the black absorber perturbation is interpreted based on surface crossing and is numerically validated. In addition, the immediate reflection at the intermediate surface with a controlled direction change is investigated within the invariance framework. This approach can be advantageous for a void streaming problem.

  10. State-recycling method for testing quantum contextuality

    NASA Astrophysics Data System (ADS)

    Wajs, Marek; Lee, Su-Yong; Kurzyński, Paweł; Kaszlikowski, Dagomir

    2016-05-01

    We introduce a method to test the state-independent contextuality using a single copy of a system and without a state preparation. It can be implemented in realistic setups, like ion traps, or in other scenarios in which measurements are nondestructive. In particular, we show how to apply our idea to the Peres-Mermin state-independent contextuality test designed for nine observables of two spin-1 /2 particles. Each measurement round is performed on a postmeasurement state from the previous round. The sequence of measurements can be described as a Markov chain, and we observe that after a few rounds the system arrives at a stationary state to which the contextuality of the system can be attributed. However, it has to be noted that it does not depend on the initial state of the system and therefore it is not a property of a particular state preparation. Finally, we show that our approach to test contextuality admits noisy measurements as it implies the self-correction of possible detection errors present in any real experiments.

  11. Fault detection in electromagnetic suspension systems with state estimation methods

    SciTech Connect

    Sinha, P.K.; Zhou, F.B.; Kutiyal, R.S. . Dept. of Engineering)

    1993-11-01

    High-speed maglev vehicles need a high level of safety that depends on the whole vehicle system's reliability. There are many ways of attaining high reliability for the system. Conventional method uses redundant hardware with majority vote logic circuits. Hardware redundancy costs more, weigh more and occupy more space than that of analytically redundant methods. Analytically redundant systems use parameter identification and state estimation methods based on the system models to detect and isolate the fault of instruments (sensors), actuator and components. In this paper the authors use the Luenberger observer to estimate three state variables of the electromagnetic suspension system: position (airgap), vehicle velocity, and vertical acceleration. These estimates are compared with the corresponding sensor outputs for fault detection. In this paper, they consider FDI of the accelerometer, the sensor which provides the ride quality.

  12. EU member state government contribution to alternative methods.

    PubMed

    Taylor, Katy

    2014-01-01

    Article 47 of the new EU Directive 2010/63/EU on the protection of animals used for scientific purposes requires national governments to contribute to the development and promotion of alternative methods. A recent survey of EU member states found that reported funding of alternative (3Rs) methods totalled € 18.7 million in 2013, provided by only seven countries (Austria, Belgium, Denmark, Finland, Germany, Sweden, and the UK). There were indications that the contributions of some of these countries have increased since the implementation of the new Directive. However, funding of alternatives is between 0 and 0.036% of national science R&D expenditure and nearly half of the countries that responded reported that they do not specifically contribute. Data (and, by assumption, financial contribution) remains unavailable from half of the member states across the EU, regardless of the method of collection.

  13. Engineering applications of a dynamical state feedback chaotification method

    NASA Astrophysics Data System (ADS)

    Şahin, Savaş; Güzeliş, Cüneyt

    2012-09-01

    This paper presents two engineering applications of a chaotification method which can be applied to any inputstate linearizable (nonlinear) system including linear controllable ones as special cases. In the used chaotification method, a reference chaotic and linear system can be combined into a special form by a dynamical state feedback increasing the order of the open loop system to have the same chaotic dynamics with the reference chaotic system. Promising dc motor applications of the method are implemented by the proposed dynamical state feedback which is based on matching the closed loop dynamics to the well known Chua and also Lorenz chaotic systems. The first application, which is the chaotified dc motor used for mixing a corn syrup added acid-base mixture, is implemented via a personal computer and a microcontroller based circuit. As a second application, a chaotified dc motor with a taco-generator used in the feedback is realized by using fully analog circuit elements.

  14. Methods of observation of the centrifugal quantum states of neutrons

    NASA Astrophysics Data System (ADS)

    Cubitt, R.; Nesvizhevsky, V. V.; Petukhov, A. K.; Voronin, A. Yu.; Pignol, G.; Protasov, K. V.; Gurshijants, P.

    2009-12-01

    We propose methods for observation of the quasi-stationary states of neutrons, localized near a curved mirror surface. The bounding effective well is formed by the centrifugal potential and the mirror's optical potential. This phenomenon is an example of an exactly solvable "quantum bouncer" problem that can be studied experimentally. It could provide a new tool for studying fundamental neutron-matter interactions, neutron quantum optics and surface physics effects. The feasibility of observation of such quantum states has been proven in first experiments.

  15. Dirac lattices, zero-range potentials, and self-adjoint extension

    NASA Astrophysics Data System (ADS)

    Bordag, M.; Muñoz-Castañeda, J. M.

    2015-03-01

    We consider the electromagnetic field in the presence of polarizable point dipoles. In the corresponding effective Maxwell equation these dipoles are described by three dimensional delta function potentials. We review the approaches handling these: the self-adjoint extension, regularization/renormalization and the zero range potential methods. Their close interrelations are discussed in detail and compared with the electrostatic approach which drops the contributions from the self fields. For a homogeneous two dimensional lattice of dipoles we write down the complete solutions, which allow, for example, for an easy numerical treatment of the scattering of the electromagnetic field on the lattice or for investigating plasmons. Using these formulas, we consider the limiting case of vanishing lattice spacing, i.e., the transition to a continuous sheet. For a scalar field and for the TE polarization of the electromagnetic field this transition is smooth and results in the results known from the continuous sheet. Especially for the TE polarization, we reproduce the results known from the hydrodynamic model describing a two dimensional electron gas. For the TM polarization, for polarizability parallel and perpendicular to the lattice, in both cases, the transition is singular. For the parallel polarizability this is surprising and different from the hydrodynamic model. For perpendicular polarizability this is what was known in literature. We also investigate the case when the transition is done with dipoles described by smeared delta function, i.e., keeping a regularization. Here, for TM polarization for parallel polarizability, when subsequently doing the limit of vanishing lattice spacing, we reproduce the result known from the hydrodynamic model. In case of perpendicular polarizability we need an additional renormalization to reproduce the result obtained previously by stepping back from the dipole approximation.

  16. Quantum state tomography of a single qubit: comparison of methods

    NASA Astrophysics Data System (ADS)

    Schmied, Roman

    2016-10-01

    The tomographic reconstruction of the state of a quantum-mechanical system is an essential component in the development of quantum technologies. We present an overview of different tomographic methods for determining the quantum-mechanical density matrix of a single qubit: (scaled) direct inversion, maximum likelihood estimation (MLE), minimum Fisher information distance and Bayesian mean estimation (BME). We discuss the different prior densities in the space of density matrices, on which both MLE and BME depend, as well as ways of including experimental errors and of estimating tomography errors. As a measure of the accuracy of these methods, we average the trace distance between a given density matrix and the tomographic density matrices it can give rise to through experimental measurements. We find that the BME provides the most accurate estimate of the density matrix, and suggest using either the pure-state prior, if the system is known to be in a rather pure state, or the Bures prior if any state is possible. The MLE is found to be slightly less accurate. We comment on the extrapolation of these results to larger systems.

  17. Demographic estimation methods for plants with unobservable life-states

    USGS Publications Warehouse

    Kery, M.; Gregg, K.B.; Schaub, M.

    2005-01-01

    Demographic estimation of vital parameters in plants with an unobservable dormant state is complicated, because time of death is not known. Conventional methods assume that death occurs at a particular time after a plant has last been seen aboveground but the consequences of assuming a particular duration of dormancy have never been tested. Capture-recapture methods do not make assumptions about time of death; however, problems with parameter estimability have not yet been resolved. To date, a critical comparative assessment of these methods is lacking. We analysed data from a 10 year study of Cleistes bifaria, a terrestrial orchid with frequent dormancy, and compared demographic estimates obtained by five varieties of the conventional methods, and two capture-recapture methods. All conventional methods produced spurious unity survival estimates for some years or for some states, and estimates of demographic rates sensitive to the time of death assumption. In contrast, capture-recapture methods are more parsimonious in terms of assumptions, are based on well founded theory and did not produce spurious estimates. In Cleistes, dormant episodes lasted for 1-4 years (mean 1.4, SD 0.74). The capture-recapture models estimated ramet survival rate at 0.86 (SE~ 0.01), ranging from 0.77-0.94 (SEs # 0.1) in anyone year. The average fraction dormant was estimated at 30% (SE 1.5), ranging 16 -47% (SEs # 5.1) in anyone year. Multistate capture-recapture models showed that survival rates were positively related to precipitation in the current year, but transition rates were more strongly related to precipitation in the previous than in the current year, with more ramets going dormant following dry years. Not all capture-recapture models of interest have estimable parameters; for instance, without excavating plants in years when they do not appear aboveground, it is not possible to obtain independent timespecific survival estimates for dormant plants. We introduce rigorous

  18. An automatic method for deriving steady-state rate equations.

    PubMed Central

    Cornish-Bowden, A

    1977-01-01

    A method is described for systematically deriving steady-state rate equations. It is based on the schematic method of King & Altman [J. Phys. Chem. (1956) 60, 1375-1378], but is expressed in purely algebraic terms. It is suitable for implementation as a computer program, and a program has been written in FORTRAN IV and deposited as Supplementary Publication SUP 50078 (12 pages) at the British Library (Lending Division), Boston Spa, Wetherby, West Yorkshire LS23 7BQ, U.K., from whom copies can be obtained on the terms indicated in Biochem. J. (1977) 161, 1-2. PMID:889575

  19. A method to resolve the phase state of aerosol particles

    NASA Astrophysics Data System (ADS)

    Saukko, E.; Kuuluvainen, H.; Virtanen, A.

    2012-01-01

    The phase state of atmospheric aerosols has an impact on their chemical aging and their deliquescence and thus their ability to act as cloud condensation nuclei (CCN). The phase change of particles can be induced by the deliquescence or efflorescence of water or by chemical aging. Existing methods, such as tandem differential mobility analysis rely on the size change of particles related to the water uptake or release. To address the need to study the phase change induced by mass-preserving and nearly mass-preserving processes a new method has been developed. The method relies on the physical impaction of particles on a smooth substrate and subsequent counting of bounced particles by a condensation particle counter (CPC). The connection between the bounce probability and physical properties of particles is so far qualitative. To evaluate the performance of this method, the phase state of ammonium sulfate and levoglucosan, crystalline and amorphous solid, in the presence of water vapor was studied. The results show a marked difference in particle bouncing properties between substances - not only at the critical relative humidity level, but also on the slope of the bouncing probability with respect to humidity. This suggests that the method can be used to differentiate between amorphous and crystalline substances as well as to differentiate between liquid and solid phases.

  20. A method to resolve the phase state of aerosol particles

    NASA Astrophysics Data System (ADS)

    Saukko, E.; Kuuluvainen, H.; Virtanen, A.

    2011-10-01

    The phase state of atmospheric aerosols has impact on their chemical aging and their deliquescence and thus their ability to act as cloud condensation nuclei (CCN). The phase change of particles can be induced by the deliquescence or efflorescence of water or by chemical aging. Existing methods, such as tandem differential mobility analysis rely on the size change of particles related to the water uptake or release related to deliquescence and efflorescence. To address the need to study the phase change induced by mass-preserving and nearly mass-preserving processes a new method has been developed. The method relies on the physical impaction of particles on a smooth substrate and subsequent counting of bounced particles by condensation particle counter (CPC). The connection between the bounce probability and physical properties of particles is so far qualitative. To evaluate the performance of this method, the phase state of ammonium sulfate and levoglucosan, crystalline and amorphous solid, in the presence of water vapor was studied. The results show a marked difference in particle bouncing properties between substances - not only at the critical relative humidity level, but also on the slope of the bouncing probability with respect to humidity. This suggests that the method can be used to differentiate between amorphous and crystalline substances as well as to differentiate between liquid and solid phases.

  1. Superlinearly converging dimer method for transition state search

    NASA Astrophysics Data System (ADS)

    Kästner, Johannes; Sherwood, Paul

    2008-01-01

    Algorithmic improvements of the dimer method [G. Henkelman and H. Jónsson, J. Chem. Phys. 111, 7010 (1999)] are described in this paper. Using the limited memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS) optimizer for the dimer translation greatly improves the convergence compared to the previously used conjugate gradient algorithm. It also saves one energy and gradient calculation per dimer iteration. Extrapolation of the gradient during repeated dimer rotations reduces the computational cost to one gradient calculation per dimer rotation. The L-BFGS algorithm also improves convergence of the rotation. Thus, three to four energy and gradient evaluations are needed per iteration at the beginning of a transition state search, while only two are required close to convergence. Moreover, we apply the dimer method in internal coordinates to reduce coupling between the degrees of freedom. Weighting the coordinates can be used to apply chemical knowledge about the system and restrict the transition state search to only part of the system while minimizing the remainder. These improvements led to an efficient method for the location of transition states without the need to calculate the Hessian. Thus, it is especially useful in large systems with expensive gradient evaluations.

  2. Issues in measure-preserving three dimensional flow integrators: Self-adjointness, reversibility, and non-uniform time stepping

    DOE PAGES

    Finn, John M.

    2015-03-01

    Properties of integration schemes for solenoidal fields in three dimensions are studied, with a focus on integrating magnetic field lines in a plasma using adaptive time stepping. It is shown that implicit midpoint (IM) and a scheme we call three-dimensional leapfrog (LF) can do a good job (in the sense of preserving KAM tori) of integrating fields that are reversible, or (for LF) have a 'special divergence-free' property. We review the notion of a self-adjoint scheme, showing that such schemes are at least second order accurate and can always be formed by composing an arbitrary scheme with its adjoint. Wemore » also review the concept of reversibility, showing that a reversible but not exactly volume-preserving scheme can lead to a fractal invariant measure in a chaotic region, although this property may not often be observable. We also show numerical results indicating that the IM and LF schemes can fail to preserve KAM tori when the reversibility property (and the SDF property for LF) of the field is broken. We discuss extensions to measure preserving flows, the integration of magnetic field lines in a plasma and the integration of rays for several plasma waves. The main new result of this paper relates to non-uniform time stepping for volume-preserving flows. We investigate two potential schemes, both based on the general method of Ref. [11], in which the flow is integrated in split time steps, each Hamiltonian in two dimensions. The first scheme is an extension of the method of extended phase space, a well-proven method of symplectic integration with non-uniform time steps. This method is found not to work, and an explanation is given. The second method investigated is a method based on transformation to canonical variables for the two split-step Hamiltonian systems. This method, which is related to the method of non-canonical generating functions of Ref. [35], appears to work very well.« less

  3. Issues in measure-preserving three dimensional flow integrators: Self-adjointness, reversibility, and non-uniform time stepping

    SciTech Connect

    Finn, John M.

    2015-03-15

    Properties of integration schemes for solenoidal fields in three dimensions are studied, with a focus on integrating magnetic field lines in a plasma using adaptive time stepping. It is shown that implicit midpoint (IM) and a scheme we call three-dimensional leapfrog (LF) can do a good job (in the sense of preserving KAM tori) of integrating fields that are reversible, or (for LF) have a “special divergence-free” (SDF) property. We review the notion of a self-adjoint scheme, showing that such schemes are at least second order accurate and can always be formed by composing an arbitrary scheme with its adjoint. We also review the concept of reversibility, showing that a reversible but not exactly volume-preserving scheme can lead to a fractal invariant measure in a chaotic region, although this property may not often be observable. We also show numerical results indicating that the IM and LF schemes can fail to preserve KAM tori when the reversibility property (and the SDF property for LF) of the field is broken. We discuss extensions to measure preserving flows, the integration of magnetic field lines in a plasma and the integration of rays for several plasma waves. The main new result of this paper relates to non-uniform time stepping for volume-preserving flows. We investigate two potential schemes, both based on the general method of Feng and Shang [Numer. Math. 71, 451 (1995)], in which the flow is integrated in split time steps, each Hamiltonian in two dimensions. The first scheme is an extension of the method of extended phase space, a well-proven method of symplectic integration with non-uniform time steps. This method is found not to work, and an explanation is given. The second method investigated is a method based on transformation to canonical variables for the two split-step Hamiltonian systems. This method, which is related to the method of non-canonical generating functions of Richardson and Finn [Plasma Phys. Controlled Fusion 54, 014004 (2012

  4. State-to-state spectroscopy and dynamics of ions and neutrals by photoionization and photoelectron methods.

    PubMed

    Ng, Cheuk-Yiu

    2014-01-01

    Recent advances in high-resolution photoionization, photoelectron, and photodissociation studies based on single-photon vacuum ultraviolet (VUV) and two-color infrared (IR)-VUV, visible (Vis)-ultraviolet (UV), and VUV-VUV laser excitations are illustrated with selected examples. VUV laser photoionization coupled with velocity-map-imaging threshold photoelectron (VMI-TPE) detection can achieve comparable energy resolution but has higher-detection sensitivities than those observed in VUV laser pulsed field ionization photoelectron (PFI-PE) measurements. For molecules with known intermediate states, IR-VUV and Vis-UV excitation schemes are highly sensitive for rovibronically selected and resolved PFI-PE studies. The successful applications of the VUV-PFI-PE, VUV-VMI-TPE, and Vis-UV-PFI-PE methods to state-resolved and state-to-state photoelectron studies of transient radicals and transitional metal-containing molecules are highlighted. The most recently established VUV-VUV pump-probe time-slice VMI photoion method is shown to be promising for state-to-state photodissociation studies of small molecules relevant to planetary atmospheres and for the fundamental understanding of photodissociation dynamics. PMID:24328445

  5. State-to-State Spectroscopy and Dynamics of Ions and Neutrals by Photoionization and Photoelectron Methods

    NASA Astrophysics Data System (ADS)

    Ng, Cheuk-Yiu

    2014-04-01

    Recent advances in high-resolution photoionization, photoelectron, and photodissociation studies based on single-photon vacuum ultraviolet (VUV) and two-color infrared (IR)-VUV, visible (Vis)-ultraviolet (UV), and VUV-VUV laser excitations are illustrated with selected examples. VUV laser photoionization coupled with velocity-map-imaging threshold photoelectron (VMI-TPE) detection can achieve comparable energy resolution but has higher-detection sensitivities than those observed in VUV laser pulsed field ionization photoelectron (PFI-PE) measurements. For molecules with known intermediate states, IR-VUV and Vis-UV excitation schemes are highly sensitive for rovibronically selected and resolved PFI-PE studies. The successful applications of the VUV-PFI-PE, VUV-VMI-TPE, and Vis-UV-PFI-PE methods to state-resolved and state-to-state photoelectron studies of transient radicals and transitional metal-containing molecules are highlighted. The most recently established VUV-VUV pump-probe time-slice VMI photoion method is shown to be promising for state-to-state photodissociation studies of small molecules relevant to planetary atmospheres and for the fundamental understanding of photodissociation dynamics.

  6. General formalism for the efficient calculation of the Hessian matrix of EM data misfit and Hessian-vector products based upon adjoint sources approach

    NASA Astrophysics Data System (ADS)

    Pankratov, Oleg; Kuvshinov, Alexey

    2015-03-01

    3-D electromagnetic (EM) studies of the Earth have advanced significantly over the past decade. Despite a certain success of the 3-D EM inversions of real data sets, the quantitative assessment of the recovered models is still a challenging problem. It is known that one can gain valuable information about model uncertainties from the analysis of Hessian matrix. However, even with modern computational capabilities the calculation of the Hessian matrix based on numerical differentiation is extremely time consuming. Much more efficient way to compute the Hessian matrix is provided by an `adjoint sources' methodology. The computation of Hessian matrix (and Hessian-vector products) using adjoint formulation is now well-established approach, especially in seismic inverse modelling. As for EM inverse modelling we did not find in the literature a description of the approach, which would allow EM researchers to apply this methodology in a straightforward manner to their scenario of interest. In the paper, we present formalism for the efficient calculation of the Hessian matrix using adjoint sources approach. We also show how this technique can be implemented to calculate multiple Hessian-vector products very efficiently. The formalism is general in the sense that it allows to work with responses that arise in EM problem set-ups either with natural- or controlled-source excitations. The formalism allows for various types of parametrization of the 3-D conductivity distribution. Using this methodology one can readily obtain appropriate formulae for the specific sounding methods. To illustrate the concept we provide such formulae for two EM techniques: magnetotellurics and controlled-source sounding with vertical magnetic dipole as a source.

  7. Application of Adjoint Methodology to Supersonic Aircraft Design Using Reversed Equivalent Areas

    NASA Technical Reports Server (NTRS)

    Rallabhandi, Sriram K.

    2013-01-01

    This paper presents an approach to shape an aircraft to equivalent area based objectives using the discrete adjoint approach. Equivalent areas can be obtained either using reversed augmented Burgers equation or direct conversion of off-body pressures into equivalent area. Formal coupling with CFD allows computation of sensitivities of equivalent area objectives with respect to aircraft shape parameters. The exactness of the adjoint sensitivities is verified against derivatives obtained using the complex step approach. This methodology has the benefit of using designer-friendly equivalent areas in the shape design of low-boom aircraft. Shape optimization results with equivalent area cost functionals are discussed and further refined using ground loudness based objectives.

  8. Self-adjoint elliptic operators with boundary conditions on not closed hypersurfaces

    NASA Astrophysics Data System (ADS)

    Mantile, Andrea; Posilicano, Andrea; Sini, Mourad

    2016-07-01

    The theory of self-adjoint extensions of symmetric operators is used to construct self-adjoint realizations of a second-order elliptic differential operator on Rn with linear boundary conditions on (a relatively open part of) a compact hypersurface. Our approach allows to obtain Kreĭn-like resolvent formulae where the reference operator coincides with the "free" operator with domain H2 (Rn); this provides an useful tool for the scattering problem from a hypersurface. Concrete examples of this construction are developed in connection with the standard boundary conditions, Dirichlet, Neumann, Robin, δ and δ‧-type, assigned either on a (n - 1) dimensional compact boundary Γ = ∂ Ω or on a relatively open part Σ ⊂ Γ. Schatten-von Neumann estimates for the difference of the powers of resolvents of the free and the perturbed operators are also proven; these give existence and completeness of the wave operators of the associated scattering systems.

  9. Some results on the dynamics and transition probabilities for non self-adjoint hamiltonians

    SciTech Connect

    Bagarello, F.

    2015-05-15

    We discuss systematically several possible inequivalent ways to describe the dynamics and the transition probabilities of a quantum system when its hamiltonian is not self-adjoint. In order to simplify the treatment, we mainly restrict our analysis to finite dimensional Hilbert spaces. In particular, we propose some experiments which could discriminate between the various possibilities considered in the paper. An example taken from the literature is discussed in detail.

  10. Inequivalence of unitarity and self-adjointness: An example in quantum cosmology

    SciTech Connect

    Lemos, N.A. )

    1990-02-15

    An example of a quantum cosmological model is presented whose dynamics is unitary although the time-dependent Hamiltonian operator fails to be self-adjoint (because it is not defined) for a particular value of {ital t}. The model is shown to be singular, and this disproves a conjecture put forward by Gotay and Demaret to the effect that unitary quantum dynamics in a slow-time'' gauge is always nonsingular.

  11. Method for joining metal by solid-state bonding

    DOEpatents

    Burkhart, L. Elkin; Fultz, Chester R.; Maulden, Kerry A.

    1979-01-01

    The present development is directed to a method for joining metal at relatively low temperatures by solid-state bonding. Planar surfaces of the metal workpieces are placed in a parallel abutting relationship with one another. A load is applied to at least one of the workpieces for forcing the workpieces together while one of the workpieces is relatively slowly oscillated in a rotary motion over a distance of about 1.degree.. After a preselected number of oscillations, the rotary motion is terminated and the bond between the abutting surfaces is effected. An additional load may be applied to facilitate the bond after terminating the rotary motion.

  12. New solution method for steady-state canopy structural loads

    SciTech Connect

    Sundberg, W.D.

    1986-08-01

    A new computer code has been written to perform structural analysis canopies. Although an existing code, CANO, has been available, the new code has better convergence reliability, is more understandably written, and is easier to use. The equations have been reformulated for the new solution method. The new code assumes a symmetric canopy, a steady-state condition, and no strength in the vertical direction. It computes the inflated shape, loads in the horizontal members, radial members, vent lines, and suspension lines, and total drag. Constructed geometry, material properties, dynamic pressure, and pressure distribution are required as input.

  13. Self-adjointness of the Fourier expansion of quantized interaction field Lagrangians

    PubMed Central

    Paneitz, S. M.; Segal, I. E.

    1983-01-01

    Regularity properties significantly stronger than were previously known are developed for four-dimensional non-linear conformally invariant quantized fields. The Fourier coefficients of the interaction Lagrangian in the interaction representation—i.e., evaluated after substitution of the associated quantized free field—is a densely defined operator on the associated free field Hilbert space K. These Fourier coefficients are with respect to a natural basis in the universal cosmos ˜M, to which such fields canonically and maximally extend from Minkowski space-time M0, which is covariantly a submanifold of ˜M. However, conformally invariant free fields over M0 and ˜M are canonically identifiable. The kth Fourier coefficient of the interaction Lagrangian has domain inclusive of all vectors in K to which arbitrary powers of the free hamiltonian in ˜M are applicable. Its adjoint in the rigorous Hilbert space sense is a-k in the case of a hermitian Lagrangian. In particular (k = 0) the leading term in the perturbative expansion of the S-matrix for a conformally invariant quantized field in M0 is a self-adjoint operator. Thus, e.g., if ϕ(x) denotes the free massless neutral scalar field in M0, then ∫M0:ϕ(x)4:d4x is a self-adjoint operator. No coupling constant renormalization is involved here. PMID:16593346

  14. Evaluating Observational Constraints on N2O Emissions via Information Content Analysis Using GEOS-Chem and its Adjoint

    NASA Astrophysics Data System (ADS)

    Wells, K. C.; Millet, D. B.; Bousserez, N.; Henze, D. K.; Chaliyakunnel, S.; Griffis, T. J.; Dlugokencky, E. J.; Prinn, R. G.; O'Doherty, S.; Weiss, R. F.; Dutton, G. S.; Elkins, J. W.; Krummel, P. B.; Langenfelds, R. L.; Steele, P.

    2015-12-01

    Nitrous oxide (N2O) is a long-lived greenhouse gas with a global warming potential approximately 300 times that of CO2, and plays a key role in stratospheric ozone depletion. Human perturbation of the nitrogen cycle has led to a rise in atmospheric N2O, but large uncertainties exist in the spatial and temporal distribution of its emissions. Here we employ a 4D-Var inversion framework for N2O based on the GEOS-Chem chemical transport model and its adjoint to derive new constraints on the space-time distribution of global land and ocean N2O fluxes. Based on an ensemble of global surface measurements, we find that emissions are overestimated over Northern Hemisphere land areas and underestimated in the Southern Hemisphere. Assigning these biases to particular land or ocean regions is more difficult given the long lifetime of N2O. To quantitatively evaluate where the current N2O observing network provides local and regional emission constraints, we apply a new, efficient information content analysis technique involving radial basis functions. The technique yields optimal state vector dimensions for N2O source inversions, with model grid cells grouped in space and time according to the resolution that can actually be provided by the network of global observations. We then use these optimal state vectors in an analytical inversion to refine current top-down emission estimates.

  15. A rejection method for selection of scattered states

    NASA Astrophysics Data System (ADS)

    Lawson, William S.

    1994-05-01

    A rejection method is presented that sidesteps much of the labor necessary in the usual techniques for choosing a scattered state after an electron-phonon collision with full band structure. The phonon wave number is chosen randomly, then tested to see if the resultant collision will satisfy energy conservation to within some accuracy. If not, the collision is rejected, and if so, then the wave number is adjusted in order to enforce energy conservation more precisely. The price one pays is in a high rejection rate. If the cost of a rejection is small, however, this rejection rate can be tolerated. This method will not compete with analytical models (near valley minima), but may outperform the more usual techniques. Accuracies of a few percent are practical. Simulations were preformed with the first conduction band of gallium arsenide.

  16. Uncertainty Quantification in State Estimation using the Probabilistic Collocation Method

    SciTech Connect

    Lin, Guang; Zhou, Ning; Ferryman, Thomas A.; Tuffner, Francis K.

    2011-03-23

    In this study, a new efficient uncertainty quantification technique, probabilistic collocation method (PCM) on sparse grid points is employed to enable the evaluation of uncertainty in state estimation. The PCM allows us to use just a small number of ensembles to quantify the uncertainty in estimating the state variables of power systems. By sparse grid points, the PCM approach can handle large number of uncertain parameters in power systems with relatively lower computational cost, when comparing with classic Monte Carlo (MC) simulations. The algorithm and procedure is outlined and we demonstrate the capability and illustrate the application of PCM on sparse grid points approach on uncertainty quantification in state estimation of the IEEE 14 bus model as an example. MC simulations have also been conducted to verify accuracy of the PCM approach. By comparing the results obtained from MC simulations with PCM results for mean and standard deviation of uncertain parameters, it is evident that the PCM approach is computationally more efficient than MC simulations.

  17. Reliable Transition State Searches Integrated with the Growing String Method.

    PubMed

    Zimmerman, Paul

    2013-07-01

    The growing string method (GSM) is highly useful for locating reaction paths connecting two molecular intermediates. GSM has often been used in a two-step procedure to locate exact transition states (TS), where GSM creates a quality initial structure for a local TS search. This procedure and others like it, however, do not always converge to the desired transition state because the local search is sensitive to the quality of the initial guess. This article describes an integrated technique for simultaneous reaction path and exact transition state search. This is achieved by implementing an eigenvector following optimization algorithm in internal coordinates with Hessian update techniques. After partial convergence of the string, an exact saddle point search begins under the constraint that the maximized eigenmode of the TS node Hessian has significant overlap with the string tangent near the TS. Subsequent optimization maintains connectivity of the string to the TS as well as locks in the TS direction, all but eliminating the possibility that the local search leads to the wrong TS. To verify the robustness of this approach, reaction paths and TSs are found for a benchmark set of more than 100 elementary reactions.

  18. Random Sampling of Quantum States: a Survey of Methods. And Some Issues Regarding the Overparametrized Method

    NASA Astrophysics Data System (ADS)

    Maziero, Jonas

    2015-12-01

    The numerical generation of random quantum states (RQS) is an important procedure for investigations in quantum information science. Here, we review some methods that may be used for performing that task. We start by presenting a simple procedure for generating random state vectors, for which the main tool is the random sampling of unbiased discrete probability distributions (DPD). Afterwards, the creation of random density matrices is addressed. In this context, we first present the standard method, which consists in using the spectral decomposition of a quantum state for getting RQS from random DPDs and random unitary matrices. In the sequence, the Bloch vector parametrization method is described. This approach, despite being useful in several instances, is not in general convenient for RQS generation. In the last part of the article, we regard the overparametrized method (OPM) and the related Ginibre and Bures techniques. The OPM can be used to create random positive semidefinite matrices with unit trace from randomly produced general complex matrices in a simple way that is friendly for numerical implementations. We consider a physically relevant issue related to the possible domains that may be used for the real and imaginary parts of the elements of such general complex matrices. Subsequently, a too fast concentration of measure in the quantum state space that appears in this parametrization is noticed.

  19. Single-frequency method for the determination of interface state density

    NASA Astrophysics Data System (ADS)

    Tolpadi, Amita; Srivastava, R. S.

    1992-11-01

    The single-frequency method of Hill and Coleman [Solid-State Electron. 23, 987 (1980)] for the evaluation of interface state density has been modified to provide more accurate information about the interface state density. Interface state density obtained by this method has been found to be in good agreement with the interface state density obtained from Nicollian-Goetzberger's conductance method.

  20. Methods for finding transition states on reduced potential energy surfaces

    NASA Astrophysics Data System (ADS)

    Burger, Steven K.; Ayers, Paul W.

    2010-06-01

    Three new algorithms are presented for determining transition state (TS) structures on the reduced potential energy surface, that is, for problems in which a few important degrees of freedom can be isolated. All three methods use constrained optimization to rapidly find the TS without an initial Hessian evaluation. The algorithms highlight how efficiently the TS can be located on a reduced surface, where the rest of the degrees of freedom are minimized. The first method uses a nonpositive definite quasi-Newton update for the reduced degrees of freedom. The second uses Shepard interpolation to fit the Hessian and starts from a set of points that bound the TS. The third directly uses a finite difference scheme to calculate the reduced degrees of freedom of the Hessian of the entire system, and searches for the TS on the full potential energy surface. All three methods are tested on an epoxide hydrolase cluster, and the ring formations of cyclohexane and cyclobutenone. The results indicate that all the methods are able to converge quite rapidly to the correct TS, but that the finite difference approach is the most efficient.

  1. Hyperbolic method for magnetic reconnection process in steady state magnetohydrodynamics

    NASA Astrophysics Data System (ADS)

    Baty, Hubert; Nishikawa, Hiroaki

    2016-06-01

    A recent numerical approach for solving the advection-diffusion and Navier-Stokes equations is extended for the first time to a magnetohydrodynamic (MHD) model, aiming in particular consistent improvements over classical methods for investigating the magnetic reconnection process. In this study, we mainly focus on a two-dimensional incompressible set of resistive MHD equations written in flux-vorticity scalar variables. The originality of the method is based on hyperbolic reformulation of the dissipative terms, leading to the construction of an equivalent hyperbolic first-order (spatial derivatives) system. This enables the use of approximate Riemann solvers for handling dissipative and advective flux in the same way. A simple second-order finite-volume discretization on rectangular grids using an upwind flux is employed. The advantages of this method are illustrated by a comparison to two particular analytical steady state solutions of the inviscid magnetic reconnection mechanism, namely the magnetic annihilation and the reconnective diffusion problems. In particular, the numerical solution is obtained with the same order of accuracy for the solution and gradient for a wide range of magnetic Reynolds numbers, without any deterioration characteristic of more conventional schemes. The amelioration of the hyperbolic method and its extension to time-dependent MHD problems related to solar flares mechanisms is also discussed.

  2. Investigating Sensitivity to Saharan Dust in Tropical Cyclone Formation Using Nasa's Adjoint Model

    NASA Technical Reports Server (NTRS)

    Holdaway, Daniel

    2015-01-01

    As tropical cyclones develop from easterly waves coming of the coast of Africa they interact with dust from the Sahara desert. There is a long standing debate over whether this dust inhibits or advances the developing storm and how much influence it has. Dust can surround the storm and absorb incoming solar radiation, cooling the air below. As a result an energy source for the system is potentially diminished, inhibiting growth of the storm. Alternatively dust may interact with clouds through micro-physical processes, for example by causing more moisture to condense, potentially increasing the strength. As a result of climate change, concentrations and amount of dust in the atmosphere will likely change. It it is important to properly understand its effect on tropical storm formation. The adjoint of an atmospheric general circulation model provides a very powerful tool for investigating sensitivity to initial conditions. The National Aeronautics and Space Administration (NASA) has recently developed an adjoint version of the Goddard Earth Observing System version 5 (GEOS-5) dynamical core, convection scheme, cloud model and radiation schemes. This is extended so that the interaction between dust and radiation is also accounted for in the adjoint model. This provides a framework for examining the sensitivity to dust in the initial conditions. Specifically the set up allows for an investigation into the extent to which dust affects cyclone strength through absorption of radiation. In this work we investigate the validity of using an adjoint model for examining sensitivity to dust in hurricane formation. We present sensitivity results for a number of systems that developed during the Atlantic hurricane season of 2006. During this period there was a significant outbreak of Saharan dust and it is has been argued that this outbreak was responsible for the relatively calm season. This period was also covered by an extensive observation campaign. It is shown that the

  3. Investigating sensitivity to Saharan dust in tropical cyclone formation using NASA's adjoint model

    NASA Astrophysics Data System (ADS)

    Holdaway, Daniel

    2015-04-01

    As tropical cyclones develop from easterly waves coming off the coast of Africa they interact with dust from the Sahara desert. There is a long standing debate over whether this dust inhibits or advances the developing storm and how much influence it has. Dust can surround the storm and absorb incoming solar radiation, cooling the air below. As a result an energy source for the system is potentially diminished, inhibiting growth of the storm. Alternatively dust may interact with clouds through micro-physical processes, for example by causing more moisture to condense, potentially increasing the strength. As a result of climate change, concentrations and amount of dust in the atmosphere will likely change. It it is important to properly understand its effect on tropical storm formation. The adjoint of an atmospheric general circulation model provides a very powerful tool for investigating sensitivity to initial conditions. The National Aeronautics and Space Administration (NASA) has recently developed an adjoint version of the Goddard Earth Observing System version 5 (GEOS-5) dynamical core, convection scheme, cloud model and radiation schemes. This is extended so that the interaction between dust and radiation is also accounted for in the adjoint model. This provides a framework for examining the sensitivity to dust in the initial conditions. Specifically the set up allows for an investigation into the extent to which dust affects cyclone strength through absorption of radiation. In this work we investigate the validity of using an adjoint model for examining sensitivity to dust in hurricane formation. We present sensitivity results for a number of systems that developed during the Atlantic hurricane season of 2006. During this period there was a significant outbreak of Saharan dust and it is has been argued that this outbreak was responsible for the relatively calm season. This period was also covered by an extensive observation campaign. It is shown that the

  4. The application of the gradient-based adjoint multi-point optimization of single and double shock control bumps for transonic airfoils

    NASA Astrophysics Data System (ADS)

    Mazaheri, K.; Nejati, A.; Chaharlang Kiani, K.; Taheri, R.

    2016-07-01

    A shock control bump (SCB) is a flow control method that uses local small deformations in a flexible wing surface to considerably reduce the strength of shock waves and the resulting wave drag in transonic flows. Most of the reported research is devoted to optimization in a single flow condition. Here, we have used a multi-point adjoint optimization scheme to optimize shape and location of the SCB. Practically, this introduces transonic airfoils equipped with the SCB that are simultaneously optimized for different off-design transonic flight conditions. Here, we use this optimization algorithm to enhance and optimize the performance of SCBs in two benchmark airfoils, i.e., RAE-2822 and NACA-64-A010, over a wide range of off-design Mach numbers. All results are compared with the usual single-point optimization. We use numerical simulation of the turbulent viscous flow and a gradient-based adjoint algorithm to find the optimum location and shape of the SCB. We show that the application of SCBs may increase the aerodynamic performance of an RAE-2822 airfoil by 21.9 and by 22.8 % for a NACA-64-A010 airfoil compared to the no-bump design in a particular flight condition. We have also investigated the simultaneous usage of two bumps for the upper and the lower surfaces of the airfoil. This has resulted in a 26.1 % improvement for the RAE-2822 compared to the clean airfoil in one flight condition.

  5. Top-down Estimate of Dust Emissions Through Integration of MODIS and MISR Aerosol Retrievals With the Geos-chem Adjoint Model

    NASA Technical Reports Server (NTRS)

    Wang, Jun; Xu, Xiaoguang; Henze, Daven K.; Zeng, Jing; Ji, Qiang; Tsay, Si-Chee; Huang, Jianping

    2012-01-01

    Predicting the influences of dust on atmospheric composition, climate, and human health requires accurate knowledge of dust emissions, but large uncertainties persist in quantifying mineral sources. This study presents a new method for combined use of satellite-measured radiances and inverse modeling to spatially constrain the amount and location of dust emissions. The technique is illustrated with a case study in May 2008; the dust emissions in Taklimakan and Gobi deserts are spatially optimized using the GEOSChem chemical transport model and its adjoint constrained by aerosol optical depth (AOD) that are derived over the downwind dark-surface region in China from MODIS (Moderate Resolution Imaging Spectroradiometer) reflectance with the aerosol single scattering properties consistent with GEOS-chem. The adjoint inverse modeling yields an overall 51% decrease in prior dust emissions estimated by GEOS-Chem over the Taklimakan-Gobi area, with more significant reductions south of the Gobi Desert. The model simulation with optimized dust emissions shows much better agreement with independent observations from MISR (Multi-angle Imaging SpectroRadiometer) AOD and MODIS Deep Blue AOD over the dust source region and surface PM10 concentrations. The technique of this study can be applied to global multi-sensor remote sensing data for constraining dust emissions at various temporal and spatial scales, and hence improving the quantification of dust effects on climate, air quality, and human health.

  6. Top-down estimate of dust emissions through integration of MODIS and MISR aerosol retrievals with the GEOS-Chem adjoint model

    NASA Astrophysics Data System (ADS)

    Wang, Jun; Xu, Xiaoguang; Henze, Daven K.; Zeng, Jing; Ji, Qiang; Tsay, Si-Chee; Huang, Jianping

    2012-04-01

    Predicting the influences of dust on atmospheric composition, climate, and human health requires accurate knowledge of dust emissions, but large uncertainties persist in quantifying mineral sources. This study presents a new method for combined use of satellite-measured radiances and inverse modeling to spatially constrain the amount and location of dust emissions. The technique is illustrated with a case study in May 2008; the dust emissions in Taklimakan and Gobi deserts are spatially optimized using the GEOS-Chem chemical transport model and its adjoint constrained by aerosol optical depth (AOD) that are derived over the downwind dark-surface region in China from MODIS (Moderate Resolution Imaging Spectroradiometer) reflectance with the aerosol single scattering properties consistent with GEOS-chem. The adjoint inverse modeling yields an overall 51% decrease in prior dust emissions estimated by GEOS-Chem over the Taklimakan-Gobi area, with more significant reductions south of the Gobi Desert. The model simulation with optimized dust emissions shows much better agreement with independent observations from MISR (Multi-angle Imaging SpectroRadiometer) AOD and MODIS Deep Blue AOD over the dust source region and surface PM10 concentrations. The technique of this study can be applied to global multi-sensor remote sensing data for constraining dust emissions at various temporal and spatial scales, and hence improving the quantification of dust effects on climate, air quality, and human health.

  7. Multidimensional supersymmetric quantum mechanics: spurious states for the tensor sector two Hamiltonian.

    PubMed

    Chou, Chia-Chun; Kouri, Donald J

    2013-04-25

    We show that there exist spurious states for the sector two tensor Hamiltonian in multidimensional supersymmetric quantum mechanics. For one-dimensional supersymmetric quantum mechanics on an infinite domain, the sector one and two Hamiltonians have identical spectra with the exception of the ground state of the sector one. For tensorial multidimensional supersymmetric quantum mechanics, there exist normalizable spurious states for the sector two Hamiltonian with energy equal to the ground state energy of the sector one. These spurious states are annihilated by the adjoint charge operator, and hence, they do not correspond to physical states for the original Hamiltonian. The Hermitian property of the sector two Hamiltonian implies the orthogonality between spurious and physical states. In addition, we develop a method for construction of a specific form of the spurious states for any quantum system and also generate several spurious states for a two-dimensional anharmonic oscillator system and for the hydrogen atom.

  8. Multidimensional supersymmetric quantum mechanics: spurious states for the tensor sector two Hamiltonian.

    PubMed

    Chou, Chia-Chun; Kouri, Donald J

    2013-04-25

    We show that there exist spurious states for the sector two tensor Hamiltonian in multidimensional supersymmetric quantum mechanics. For one-dimensional supersymmetric quantum mechanics on an infinite domain, the sector one and two Hamiltonians have identical spectra with the exception of the ground state of the sector one. For tensorial multidimensional supersymmetric quantum mechanics, there exist normalizable spurious states for the sector two Hamiltonian with energy equal to the ground state energy of the sector one. These spurious states are annihilated by the adjoint charge operator, and hence, they do not correspond to physical states for the original Hamiltonian. The Hermitian property of the sector two Hamiltonian implies the orthogonality between spurious and physical states. In addition, we develop a method for construction of a specific form of the spurious states for any quantum system and also generate several spurious states for a two-dimensional anharmonic oscillator system and for the hydrogen atom. PMID:23531015

  9. CMT Source Inversions for Massive Data Assimilation in Global Adjoint Tomography

    NASA Astrophysics Data System (ADS)

    Lei, W.; Ruan, Y.; Bozdag, E.; Lefebvre, M. P.; Smith, J. A.; Modrak, R. T.; Komatitsch, D.; Song, X.; Liu, Q.; Tromp, J.; Peter, D. B.

    2015-12-01

    Full Waveform Inversion (FWI) is a vital tool for probing the Earth's interior and enhancing our knowledge of the underlying dynamical processes [e.g., Liu et al., 2012]. Using the adjoint tomography method, we have successfully obtained a first-generation global FWI model named M15 [Bozdag et al., 2015]. To achieve higher resolution of the emerging new structural features and to accommodate azimuthal anisotropy and anelasticity in the next-generation model, we expanded our database from 256 to 4,224 earthquakes. Previous studies have shown that ray-theory-based Centroid Moment Tensor (CMT) inversion algorithms can produce systematic biases in earthquake source parameters due to tradeoffs with 3D crustal and mantle heterogeneity [e.g., Hjorleifsdottir et al., 2010]. To reduce these well-known tradeoffs, we performed CMT inversions in our current 3D global model before resuming the structural inversion with the expanded database. Initial source parameters are selected from the global CMT database [Ekstrom et al., 2012], with moment magnitudes ranging from 5.5 to 7.0 and occurring between 1994 and 2015. Data from global and regional networks were retrieved from the IRIS DMC. Synthetic seismograms were generated based on the spectral-element-based seismic wave propagation solver (SPECFEM3D GLOBE) in model M15. We used a source inversion algorithm based on a waveform misfit function while allowing time shifts between data and synthetics to accommodate additional unmodeled 3D heterogeneity [Liu et al., 2004]. To accommodate the large number of earthquakes and time series (more than 10,000,000 records), we implemented a source inversion workflow based on the newly developed Adaptive Seismic Data Format (ASDF) [Krischer, Smith, et al., 2015] and ObsPy [Krischer et al., 2015]. In ASDF, each earthquake is associated with a single file, thereby eliminating I/O bottlenecks in the workflow and facilitating fast parallel processing. Our preliminary results indicate that errors

  10. Systematic variational method for statistical nonlinear state and parameter estimation.

    PubMed

    Ye, Jingxin; Rey, Daniel; Kadakia, Nirag; Eldridge, Michael; Morone, Uriel I; Rozdeba, Paul; Abarbanel, Henry D I; Quinn, John C

    2015-11-01

    In statistical data assimilation one evaluates the conditional expected values, conditioned on measurements, of interesting quantities on the path of a model through observation and prediction windows. This often requires working with very high dimensional integrals in the discrete time descriptions of the observations and model dynamics, which become functional integrals in the continuous-time limit. Two familiar methods for performing these integrals include (1) Monte Carlo calculations and (2) variational approximations using the method of Laplace plus perturbative corrections to the dominant contributions. We attend here to aspects of the Laplace approximation and develop an annealing method for locating the variational path satisfying the Euler-Lagrange equations that comprises the major contribution to the integrals. This begins with the identification of the minimum action path starting with a situation where the model dynamics is totally unresolved in state space, and the consistent minimum of the variational problem is known. We then proceed to slowly increase the model resolution, seeking to remain in the basin of the minimum action path, until a path that gives the dominant contribution to the integral is identified. After a discussion of some general issues, we give examples of the assimilation process for some simple, instructive models from the geophysical literature. Then we explore a slightly richer model of the same type with two distinct time scales. This is followed by a model characterizing the biophysics of individual neurons. PMID:26651756

  11. Quasiparticle density of states by inversion with maximum entropy method

    NASA Astrophysics Data System (ADS)

    Sui, Xiao-Hong; Wang, Han-Ting; Tang, Hui; Su, Zhao-Bin

    2016-10-01

    We propose to extract the quasiparticle density of states (DOS) of the superconductor directly from the experimentally measured superconductor-insulator-superconductor junction tunneling data by applying the maximum entropy method to the nonlinear systems. It merits the advantage of model independence with minimum a priori assumptions. Various components of the proposed method have been carefully investigated, including the meaning of the targeting function, the mock function, as well as the role and the designation of the input parameters. The validity of the developed scheme is shown by two kinds of tests for systems with known DOS. As a preliminary application to a Bi2Sr2CaCu2O8 +δ sample with its critical temperature Tc=89 K , we extract the DOS from the measured intrinsic Josephson junction current data at temperatures of T =4.2 K , 45 K , 55 K , 95 K , and 130 K . The energy gap decreases with increasing temperature below Tc, while above Tc, a kind of energy gap survives, which provides an angle to investigate the pseudogap phenomenon in high-Tc superconductors. The developed method itself might be a useful tool for future applications in various fields.

  12. The topology and geometry of self-adjoint and elliptic boundary conditions for Dirac and Laplace operators

    NASA Astrophysics Data System (ADS)

    Asorey, M.; Ibort, A.; Marmo, G.

    2015-06-01

    The theory of self-adjoint extensions of first- and second-order elliptic differential operators on manifolds with boundary is studied via its most representative instances: Dirac and Laplace operators. The theory is developed by exploiting the geometrical structures attached to them and, by using an adapted Cayley transform on each case, the space {M} of such extensions is shown to have a canonical group composition law structure. The obtained results are compared with von Neumann's theorem characterizing the self-adjoint extensions of densely defined symmetric operators on Hilbert spaces. The 1D case is thoroughly investigated. The geometry of the submanifold of elliptic self-adjoint extensions {M}ellip is studied and it is shown that it is a Lagrangian submanifold of the universal Grassmannian Gr. The topology of {M}ellip is also explored and it is shown that there is a canonical cycle whose dual is the Maslov class of the manifold. Such cycle, called the Cayley surface, plays a relevant role in the study of the phenomena of topology change. Self-adjoint extensions of Laplace operators are discussed in the path integral formalism, identifying a class of them for which both treatments leads to the same results. A theory of dissipative quantum systems is proposed based on this theory and a unitarization theorem for such class of dissipative systems is proved. The theory of self-adjoint extensions with symmetry of Dirac operators is also discussed and a reduction theorem for the self-adjoint elliptic Grassmannian is obtained. Finally, an interpretation of spontaneous symmetry breaking is offered from the point of view of the theory of self-adjoint extensions.

  13. Projecting Future Changes in Seasonal Vegetative Exposure to Ozone in the Western US Using GEOS-Chem Adjoint

    NASA Astrophysics Data System (ADS)

    Lapina, K.; Henze, D. K.; Milford, J. B.

    2014-12-01

    Frequent exposure to elevated levels of ozone leads to negative impacts on ecosystems including the loss of ozone-sensitive tree species and agricultural crops in many regions of the United States. Information on emission sources contributing to these losses is crucial for developing a successful strategy to mitigate the negative effects of ozone on vegetation. A cumulative ozone exposure metric, W126, has been considered by the US EPA for use as secondary ozone standard. The rural West of the US has been demonstrated to have an especially great potential for disconnect between attaining primary versus W126-based ozone standards. In this work we separate the relative impact of emissions sources for the W126 in the Western US using forward and adjoint simulations with the global chemical transport model GEOS-Chem. The obtained source contributions are separated by different locations, species, and sectors and are combined with representative concentration pathway (RCP) anthropogenic emission scenarios to project future changes in W126 through 2050. Focusing on the foreign influences we find that the change in Chinese emissions alone is projected to lead to up to 20% increase in the W126 levels in the West and is strongly dependent on the RCP scenario. We further use concentration-response functions based on the W126 index to estimate the loss of four ozone-sensitive species in the West - ponderosa pine, Douglas Fir, red alder and quacking aspen.

  14. Efficiency of a POD-based reduced second-order adjoint model in 4D-Var data assimilation

    NASA Astrophysics Data System (ADS)

    Daescu, D. N.; Navon, I. M.

    2007-02-01

    Order reduction strategies aim to alleviate the computational burden of the four-dimensional variational data assimilation by performing the optimization in a low-order control space. The proper orthogonal decomposition (POD) approach to model reduction is used to identify a reduced-order control space for a two-dimensional global shallow water model. A reduced second-order adjoint (SOA) model is developed and used to facilitate the implementation of a Hessian-free truncated-Newton (HFTN) minimization algorithm in the POD-based space. The efficiency of the SOA/HFTN implementation is analysed by comparison with the quasi-Newton BFGS and a nonlinear conjugate gradient algorithm. Several data assimilation experiments that differ only in the optimization algorithm employed are performed in the reduced control space. Numerical results indicate that first-order derivative methods are effective during the initial stages of the assimilation; in the later stages, the use of second-order derivative information is of benefit and HFTN provided significant CPU time savings when compared to the BFGS and CG algorithms. A comparison with data assimilation experiments in the full model space shows that with an appropriate selection of the basis functions the optimization in the POD space is able to provide accurate results at a reduced computational cost. The HFTN algorithm benefited most from the order reduction since computational savings were achieved both in the outer and inner iterations of the method. Further experiments are required to validate the approach for comprehensive global circulation models.

  15. Methods to determine hydration states of minerals and cement hydrates

    SciTech Connect

    Baquerizo, Luis G.; Matschei, Thomas; Scrivener, Karen L.; Saeidpour, Mahsa; Thorell, Alva; Wadsö, Lars

    2014-11-15

    This paper describes a novel approach to the quantitative investigation of the impact of varying relative humidity (RH) and temperature on the structure and thermodynamic properties of salts and crystalline cement hydrates in different hydration states (i.e. varying molar water contents). The multi-method approach developed here is capable of deriving physico-chemical boundary conditions and the thermodynamic properties of hydrated phases, many of which are currently missing from or insufficiently reported in the literature. As an example the approach was applied to monosulfoaluminate, a phase typically found in hydrated cement pastes. New data on the dehydration and rehydration of monosulfoaluminate are presented. Some of the methods used were validated with the system Na{sub 2}SO{sub 4}–H{sub 2}O and new data related to the absorption of water by anhydrous sodium sulfate are presented. The methodology and data reported here should permit better modeling of the volume stability of cementitious systems exposed to various different climatic conditions.

  16. Development and application of the WRFPLUS-Chem online chemistry adjoint and WRFDA-Chem assimilation system

    NASA Astrophysics Data System (ADS)

    Guerrette, J. J.; Henze, D. K.

    2015-02-01

    Here we present the online meteorology and chemistry adjoint and tangent linear model, WRFPLUS-Chem, which incorporates modules to treat boundary layer mixing, emission, aging, dry deposition, and advection of black carbon aerosol. We also develop land surface and surface layer adjoints to account for coupling between radiation and vertical mixing. Model performance is verified against finite difference derivative approximations. A second order checkpointing scheme is created to reduce computational costs and enable simulations longer than six hours. The adjoint is coupled to WRFDA-Chem, in order to conduct a sensitivity study of anthropogenic and biomass burning sources throughout California during the 2008 Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS) field campaign. A cost function weighting scheme was devised to increase adjoint sensitivity robustness in future inverse modeling studies. Results of the sensitivity study show that, for this domain and time period, anthropogenic emissions are over predicted, while wildfire emissions are under predicted. We consider the diurnal variation in emission sensitivities to determine at what time sources should be scaled up or down. Also, adjoint sensitivities for two choices of land surface model indicate that emission inversion results would be sensitive to forward model configuration. The tools described here are the first step in conducting four-dimensional variational data assimilation in a coupled meteorology-chemistry model, which will potentially provide new constraints on aerosol precursor emissions and their distributions. Such analyses will be invaluable to assessments of particulate matter health and climate impacts.

  17. A user's manual for MASH 1. 0: A Monte Carlo Adjoint Shielding Code System

    SciTech Connect

    Johnson, J.O.

    1992-03-01

    The Monte Carlo Adjoint Shielding Code System, MASH, calculates neutron and gamma-ray environments and radiation protection factors for armored military vehicles, structures, trenches, and other shielding configurations by coupling a forward discrete ordinates air-over-ground transport calculation with an adjoint Monte Carlo treatment of the shielding geometry. Efficiency and optimum use of computer time are emphasized. The code system include the GRTUNCL and DORT codes for air-over-ground transport calculations, the MORSE code with the GIFT5 combinatorial geometry package for adjoint shielding calculations, and several peripheral codes that perform the required data preparations, transformations, and coupling functions. MASH is the successor to the Vehicle Code System (VCS) initially developed at Oak Ridge National Laboratory (ORNL). The discrete ordinates calculation determines the fluence on a coupling surface surrounding the shielding geometry due to an external neutron/gamma-ray source. The Monte Carlo calculation determines the effectiveness of the fluence at that surface in causing a response in a detector within the shielding geometry, i.e., the dose importance'' of the coupling surface fluence. A coupling code folds the fluence together with the dose importance, giving the desired dose response. The coupling code can determine the dose response a a function of the shielding geometry orientation relative to the source, distance from the source, and energy response of the detector. This user's manual includes a short description of each code, the input required to execute the code along with some helpful input data notes, and a representative sample problem (input data and selected output edits) for each code.

  18. Analysis of Seasonal Chlorophyll-a Using An Adjoint Three-Dimensional Ocean Carbon Cycle Model

    NASA Astrophysics Data System (ADS)

    Tjiputra, J.; Winguth, A.; Polzin, D.

    2004-12-01

    The misfit between numerical ocean model and observations can be reduced using data assimilation. This can be achieved by optimizing the model parameter values using adjoint model. The adjoint model minimizes the model-data misfit by estimating the sensitivity or gradient of the cost function with respect to initial condition, boundary condition, or parameters. The adjoint technique was used to assimilate seasonal chlorophyll-a data from the Sea-viewing Wide Field-of-view Sensor (SeaWiFS) satellite to a marine biogeochemical model HAMOCC5.1. An Identical Twin Experiment (ITE) was conducted to test the robustness of the model and the non-linearity level of the forward model. The ITE experiment successfully recovered most of the perturbed parameter to their initial values, and identified the most sensitive ecosystem parameters, which contribute significantly to model-data bias. The regional assimilations of SeaWiFS chlorophyll-a data into the model were able to reduce the model-data misfit (i.e. the cost function) significantly. The cost function reduction mostly occurred in the high latitudes (e.g. the model-data misfit in the northern region during summer season was reduced by 54%). On the other hand, the equatorial regions appear to be relatively stable with no strong reduction in cost function. The optimized parameter set is used to forecast the carbon fluxes between marine ecosystem compartments (e.g. Phytoplankton, Zooplankton, Nutrients, Particulate Organic Carbon, and Dissolved Organic Carbon). The a posteriori model run using the regional best-fit parameterization yields approximately 36 PgC/yr of global net primary productions in the euphotic zone.

  19. Discrete vacuum superselection rule in Wightman theory with essentially self-adjoint field operators

    SciTech Connect

    Voronin, A.V.

    1986-07-01

    The main results of earlier work by the author, Sushko, and Khoruzhii describing the algebraic structure of quantum-field systems with (discrete) vacuum superselection rules are generalized to the large class of Wightman theories with essentially self-adjoint field operators (a very strong restriction was imposed on the theory, namely, that the polynomial Op algebra of the Wightman fields /rho/ belongs to the class II, i.e., /rho/ /sub s'/ =/rho/ /sub w'/). It is also shown that the field Op algebra of a Wightman theory with discrete vaccum superselection rule possesses a class II extension.

  20. Spatial and angular variation and discretization of the self-adjoint transport operator

    SciTech Connect

    Roberts, R.M.

    1996-03-11

    This mathematical treatise begins with a variational derivation of a second-order, self-adjoint form of the transport equation. Next, a space variational functional whose minimization solves the transport equation is derived. A one-dimensional example is given. Then, {ital S{sub N}} and {ital P{sub N}} discretized functionals are expressed. Next, the surface contributions to the functionals are discretized. Finally, the explicit forms of the {rvec D} and {rvec H} matrices are given for four different geometries: hexahedron, wedge, tetrahedron, and pyramid.

  1. Adjoint transport calculations for sensitivity analysis of the Hiroshima air-over-ground environment

    SciTech Connect

    Broadhead, B.L.; Cacuci, D.G.; Pace, J.V. III

    1984-01-01

    A major effort within the US Dose Reassessment Program is aimed at recalculating the transport of initial nuclear radiation in an air-over-ground environment. This paper is the first report of results from adjoint calculations in the Hiroshima air-over-ground environment. The calculations use a Hiroshima/Nagasaki multi-element ground, ENDF/B-V nuclear data, one-dimensional ANISN flux weighting for neutron and gamma cross sections, a source obtained by two-dimensional hydrodynamic and three-dimensional transport calculations, and best-estimate atmospheric conditions from Japanese sources. 7 references, 2 figures.

  2. Copper-laser oscillator with adjoint-coupled self-filtering injection.

    PubMed

    Chang, J J

    1995-03-15

    A new injection-controlled laser resonator developed to achieve diffraction-limited beam quality for high-gain short-pulse lasers is reported. The resonator is seeded with a short-pulse laser signal by adjoint-coupled injection. The two-times diffraction-limited injection beam is self-filtered through a prepulse cavity propagation to improve its beam quality. The use of a self-imaging unstable resonator diminishes the edge-diffraction-induced beam deterioration. A beam quality of 1.1-1.3 times diffraction limited is achieved throughout the entire 70-ns laser pulse of a 30-W copper-vapor laser. PMID:19859260

  3. Self adjoint extensions of differential operators in application to shape optimization

    NASA Astrophysics Data System (ADS)

    Nazarov, Serguei A.; Sokolowski, Jan

    2003-10-01

    Two approaches are proposed for the modelling of problems with small geometrical defects. The first approach is based on the theory of self adjoint extensions of differential operators. In the second approach function spaces with separated asymptotics and point asymptotic conditions are introduced, and the variational formulation is established. For both approaches the accuracy estimates are derived. Finally, the spectral problems are considered and the error estimates for eigenvalues are given. To cite this article: S.A. Nazarov, J. Sokolowski, C. R. Mecanique 331 (2003).

  4. Data analysis methods for solid-state nanopores

    NASA Astrophysics Data System (ADS)

    Plesa, Calin; Dekker, Cees

    2015-02-01

    We describe a number of techniques for the analysis of solid-state nanopore ionic current traces and introduce a new package of Matlab analysis scripts with GUI front ends. We discuss methods for the detection of the local baseline and propose a new detection algorithm that bypasses some of the classical weaknesses of moving-average detection. Our new approach removes detected events and re-creates an ideal event-free baseline subsequently used to recalculate the local baseline. Iterative operation of this algorithm causes both the moving average of the baseline current and its standard deviation to converge to their correct values. We explain different approaches to selecting events and building event populations, and we show the value of keeping track of the changes in parameters, such as the event rate and the pore resistance, throughout the course of the experiment. Finally, we introduce a new technique for separating unfolded events and detecting current spikes present within translocation events. This open source software package is available online at: http://ceesdekkerlab.tudelft.nl/downloads/

  5. Variational state specific solvent models for excited states from time dependent self-consistent field methods

    NASA Astrophysics Data System (ADS)

    Bjorgaard, Josiah; Velizhanin, Kirill; Tretiak, Sergei

    2015-03-01

    The effect of a dielectric environment on a molecule can be profound, causing changes in nuclear configuration and electronic structure. Quantum chemical simulation of a solute-solvent system can be prohibitively expensive due to the large number of degrees of freedom attributed to the solvent. To remedy this, the solvent can be treated as a dielectric cavity. Mutual polarization of the solute and solvent must be considered for accurate treatment of an optically excited state (ES) with a state-specific solvent model (SSM). In vacuum, time dependent self-consistent field (TD-SCF) methods (e,g, TD-HF, TD-DFT) give variational excitation energies. With the well known Z-vector equation, a variational ES energy is used to explore the ES potential energy surface (PES) with analytical gradients. Modification of the standard TD-SCF eigensystem to accommodate a SSM creates a nonlinear TD-SCF equation with non-variational excitation energies. This prevents analytical gradients from being formulated so that the ES PES cannot be explored. Here, we show how a variational formulation of existing SSMs can be derived from a Lagrangian formalism and give numerical results for the variability of calculated quantities. Model dynamics using SSMs are showcased.

  6. Dynamic State Estimation Utilizing High Performance Computing Methods

    SciTech Connect

    Schneider, Kevin P.; Huang, Zhenyu; Yang, Bo; Hauer, Matthew L.; Nieplocha, Jaroslaw

    2009-03-18

    The state estimation tools which are currently deployed in power system control rooms are based on a quasi-steady-state assumption. As a result, the suite of operational tools that rely on state estimation results as inputs do not have dynamic information available and their accuracy is compromised. This paper presents an overview of the Kalman Filtering process and then focuses on the implementation of the predication component on multiple processors.

  7. Hilbert-Schmidt Inner Product for an Adjoint Representation of the Quantum Algebra U⌣Q(SU2)

    NASA Astrophysics Data System (ADS)

    Fakhri, Hossein; Nouraddini, Mojtaba

    2015-10-01

    The Jordan-Schwinger realization of quantum algebra U⌣q(su2) is used to construct the irreducible submodule Tl of the adjoint representation in two different bases. The two bases are known as types of irreducible tensor operators of rank l which are related to each other by the involution map. The bases of the submodules are equipped with q-analogues of the Hilbert-Schmidt inner product and it is also shown that the adjoint representation corresponding to one of those submodules is a *-representation.

  8. Calculation of the response of cylindrical targets to collimated beams of particles using one-dimensional adjoint transport techniques. [LMFBR

    SciTech Connect

    Dupree, S. A.

    1980-06-01

    The use of adjoint techniques to determine the interaction of externally incident collimated beams of particles with cylindrical targets is a convenient means of examining a class of problems important in radiation transport studies. The theory relevant to such applications is derived, and a simple example involving a fissioning target is discussed. Results from both discrete ordinates and Monte Carlo transport-code calculations are presented, and comparisons are made with results obtained from forward calculations. The accuracy of the discrete ordinates adjoint results depends on the order of angular quadrature used in the calculation. Reasonable accuracy by using EQN quadratures can be expected from order S/sub 16/ or higher.

  9. Sources and processes contributing to nitrogen deposition: an adjoint model analysis applied to biodiversity hotspots worldwide.

    PubMed

    Paulot, Fabien; Jacob, Daniel J; Henze, Daven K

    2013-04-01

    Anthropogenic enrichment of reactive nitrogen (Nr) deposition is an ecological concern. We use the adjoint of a global 3-D chemical transport model (GEOS-Chem) to identify the sources and processes that control Nr deposition to an ensemble of biodiversity hotspots worldwide and two U.S. national parks (Cuyahoga and Rocky Mountain). We find that anthropogenic sources dominate deposition at all continental sites and are mainly regional (less than 1000 km) in origin. In Hawaii, Nr supply is controlled by oceanic emissions of ammonia (50%) and anthropogenic sources (50%), with important contributions from Asia and North America. Nr deposition is also sensitive in complicated ways to emissions of SO2, which affect Nr gas-aerosol partitioning, and of volatile organic compounds (VOCs), which affect oxidant concentrations and produce organic nitrate reservoirs. For example, VOC emissions generally inhibit deposition of locally emitted NOx but significantly increase Nr deposition downwind. However, in polluted boreal regions, anthropogenic VOC emissions can promote Nr deposition in winter. Uncertainties in chemical rate constants for OH + NO2 and NO2 hydrolysis also complicate the determination of source-receptor relationships for polluted sites in winter. Application of our adjoint sensitivities to the representative concentration pathways (RCPs) scenarios for 2010-2050 indicates that future decreases in Nr deposition due to NOx emission controls will be offset by concurrent increases in ammonia emissions from agriculture.

  10. Improving the Fit of a Land-Surface Model to Data Using its Adjoint

    NASA Astrophysics Data System (ADS)

    Raoult, N.; Jupp, T. E.; Cox, P. M.; Luke, C.

    2015-12-01

    Land-surface models (LSMs) are of growing importance in the world of climate prediction. They are crucial components of larger Earth system models that are aimed at understanding the effects of land surface processes on the global carbon cycle. The Joint UK Land Environment Simulator (JULES) is the land-surface model used by the UK Met Office. It has been automatically differentiated using commercial software from FastOpt, resulting in an analytical gradient, or 'adjoint', of the model. Using this adjoint, the adJULES parameter estimation system has been developed, to search for locally optimum parameter sets by calibrating against observations. adJULES presents an opportunity to confront JULES with many different observations, and make improvements to the model parameterisation. In the newest version of adJULES, multiple sites can be used in the calibration, to giving a generic set of parameters that can be generalised over plant functional types. We present an introduction to the adJULES system and its applications to data from a variety of flux tower sites. We show that calculation of the 2nd derivative of JULES allows us to produce posterior probability density functions of the parameters and how knowledge of parameter values is constrained by observations.

  11. Improving the Fit of a Land-Surface Model to Data Using its Adjoint

    NASA Astrophysics Data System (ADS)

    Raoult, Nina; Jupp, Tim; Cox, Peter; Luke, Catherine

    2016-04-01

    Land-surface models (LSMs) are crucial components of the Earth System Models (ESMs) which are used to make coupled climate-carbon cycle projections for the 21st century. The Joint UK Land Environment Simulator (JULES) is the land-surface model used in the climate and weather forecast models of the UK Met Office. In this study, JULES is automatically differentiated using commercial software from FastOpt, resulting in an analytical gradient, or adjoint, of the model. Using this adjoint, the adJULES parameter estimation system has been developed, to search for locally optimum parameter sets by calibrating against observations. We present an introduction to the adJULES system and demonstrate its ability to improve the model-data fit using eddy covariance measurements of gross primary production (GPP) and latent heat (LE) fluxes. adJULES also has the ability to calibrate over multiple sites simultaneously. This feature is used to define new optimised parameter values for the 5 Plant Functional Types (PFTS) in JULES. The optimised PFT-specific parameters improve the performance of JULES over 90% of the FLUXNET sites used in the study. These reductions in error are shown and compared to reductions found due to site-specific optimisations. Finally, we show that calculation of the 2nd derivative of JULES allows us to produce posterior probability density functions of the parameters and how knowledge of parameter values is constrained by observations.

  12. Seeking Energy System Pathways to Reduce Ozone Damage to Ecosystems through Adjoint-based Sensitivity Analysis

    NASA Astrophysics Data System (ADS)

    Capps, S. L.; Pinder, R. W.; Loughlin, D. H.; Bash, J. O.; Turner, M. D.; Henze, D. K.; Percell, P.; Zhao, S.; Russell, M. G.; Hakami, A.

    2014-12-01

    Tropospheric ozone (O3) affects the productivity of ecosystems in addition to degrading human health. Concentrations of this pollutant are significantly influenced by precursor gas emissions, many of which emanate from energy production and use processes. Energy system optimization models could inform policy decisions that are intended to reduce these harmful effects if the contribution of precursor gas emissions to human health and ecosystem degradation could be elucidated. Nevertheless, determining the degree to which precursor gas emissions harm ecosystems and human health is challenging because of the photochemical production of ozone and the distinct mechanisms by which ozone causes harm to different crops, tree species, and humans. Here, the adjoint of a regional chemical transport model is employed to efficiently calculate the relative influences of ozone precursor gas emissions on ecosystem and human health degradation, which informs an energy system optimization. Specifically, for the summer of 2007 the Community Multiscale Air Quality (CMAQ) model adjoint is used to calculate the location- and sector-specific influences of precursor gas emissions on potential productivity losses for the major crops and sensitive tree species as well as human mortality attributable to chronic ozone exposure in the continental U.S. The atmospheric concentrations are evaluated with 12-km horizontal resolution with crop production and timber biomass data gridded similarly. These location-specific factors inform the energy production and use technologies selected in the MARKet ALlocation (MARKAL) model.

  13. Adjoint S U (5 ) GUT model with T7 flavor symmetry

    NASA Astrophysics Data System (ADS)

    Arbeláez, Carolina; Cárcamo Hernández, A. E.; Kovalenko, Sergey; Schmidt, Iván

    2015-12-01

    We propose an adjoint S U (5 ) GUT model with a T7 family symmetry and an extra Z2⊗Z3⊗Z4⊗Z4'⊗Z12 discrete group that successfully describes the prevailing Standard Model fermion mass and mixing pattern. The observed hierarchy of the charged fermion masses and the quark mixing angles arises from the Z3⊗Z4⊗Z12 symmetry breaking, which occurs near the GUT scale. The light active neutrino masses are generated by type-I and type-III seesaw mechanisms mediated by the fermionic S U (5 ) singlet and the adjoint 24 -plet. The model predicts the effective Majorana neutrino mass parameter of neutrinoless double beta decay to be mβ β=4 and 50 meV for the normal and the inverted neutrino spectra, respectively. We construct several benchmark scenarios, which lead to S U (5 ) gauge coupling unification and are compatible with the known phenomenological constraints originating from the lightness of neutrinos, proton decay, dark matter, etc. These scenarios contain TeV-scale colored fields, which could give rise to a visible signal or be stringently constrained at the LHC.

  14. [Mini mental state as a method of diagnosing early dementia].

    PubMed

    Bidzan, L; Ussorowska, D

    1995-09-01

    The aim of the present paper was to evaluate the validity of the Mini Mental State as a screening instrument for the diagnosis of dementia in comparison with the DSWM III R criteria for dementing syndromes. We conducted a case-control study of 335 person--89 had a diagnosis of primary progressive dementia, 76 had a diagnosis of vascular dementia. The data show that the Mini Mental State is useful clinical instrument for the preliminary screening for the diagnosis of dementia. PMID:8650033

  15. HT2DINV: A 2D forward and inverse code for steady-state and transient hydraulic tomography problems

    NASA Astrophysics Data System (ADS)

    Soueid Ahmed, A.; Jardani, A.; Revil, A.; Dupont, J. P.

    2015-12-01

    Hydraulic tomography is a technique used to characterize the spatial heterogeneities of storativity and transmissivity fields. The responses of an aquifer to a source of hydraulic stimulations are used to recover the features of the estimated fields using inverse techniques. We developed a 2D free source Matlab package for performing hydraulic tomography analysis in steady state and transient regimes. The package uses the finite elements method to solve the ground water flow equation for simple or complex geometries accounting for the anisotropy of the material properties. The inverse problem is based on implementing the geostatistical quasi-linear approach of Kitanidis combined with the adjoint-state method to compute the required sensitivity matrices. For undetermined inverse problems, the adjoint-state method provides a faster and more accurate approach for the evaluation of sensitivity matrices compared with the finite differences method. Our methodology is organized in a way that permits the end-user to activate parallel computing in order to reduce the computational burden. Three case studies are investigated demonstrating the robustness and efficiency of our approach for inverting hydraulic parameters.

  16. Bound States of Dipolr Molecules Studied with the Berggren Expnsiion Method

    SciTech Connect

    Fossez, K.; Michel, N.; Nazarewicz, Witold

    2013-01-01

    Bound states of dipole-bound anions are studied by using a nonadiabatic pseudopotential method and the Berggren expansion involving bound states, decaying resonant states, and nonresonant scattering continuum. The method is benchmarked by using the traditional technique of direct integration of coupled-channel equations. A good agreement between the two methods has been found for well-bound states. For weakly bound subthreshold states with binding energies comparable to rotational energies of the anion, the direct integration approach breaks down and the Berggren expansion method becomes the tool of choice.

  17. Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations

    SciTech Connect

    Filatov, Michael; Huix-Rotllant, Miquel; Burghardt, Irene

    2015-05-14

    State-averaged (SA) variants of the spin-restricted ensemble-referenced Kohn-Sham (REKS) method, SA-REKS and state-interaction (SI)-SA-REKS, implement ensemble density functional theory for variationally obtaining excitation energies of molecular systems. In this work, the currently existing version of the SA-REKS method, which included only one excited state into the ensemble averaging, is extended by adding more excited states to the averaged energy functional. A general strategy for extension of the REKS-type methods to larger ensembles of ground and excited states is outlined and implemented in extended versions of the SA-REKS and SI-SA-REKS methods. The newly developed methods are tested in the calculation of several excited states of ground-state multi-reference systems, such as dissociating hydrogen molecule, and excited states of donor–acceptor molecular systems. For hydrogen molecule, the new method correctly reproduces the distance dependence of the lowest excited state energies and describes an avoided crossing between the doubly excited and singly excited states. For bithiophene–perylenediimide stacked complex, the SI-SA-REKS method correctly describes crossing between the locally excited state and the charge transfer excited state and yields vertical excitation energies in good agreement with the ab initio wavefunction methods.

  18. Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations.

    PubMed

    Filatov, Michael; Huix-Rotllant, Miquel; Burghardt, Irene

    2015-05-14

    State-averaged (SA) variants of the spin-restricted ensemble-referenced Kohn-Sham (REKS) method, SA-REKS and state-interaction (SI)-SA-REKS, implement ensemble density functional theory for variationally obtaining excitation energies of molecular systems. In this work, the currently existing version of the SA-REKS method, which included only one excited state into the ensemble averaging, is extended by adding more excited states to the averaged energy functional. A general strategy for extension of the REKS-type methods to larger ensembles of ground and excited states is outlined and implemented in extended versions of the SA-REKS and SI-SA-REKS methods. The newly developed methods are tested in the calculation of several excited states of ground-state multi-reference systems, such as dissociating hydrogen molecule, and excited states of donor-acceptor molecular systems. For hydrogen molecule, the new method correctly reproduces the distance dependence of the lowest excited state energies and describes an avoided crossing between the doubly excited and singly excited states. For bithiophene-perylenediimide stacked complex, the SI-SA-REKS method correctly describes crossing between the locally excited state and the charge transfer excited state and yields vertical excitation energies in good agreement with the ab initio wavefunction methods.

  19. Unsteadiness in the wake of disks and spheres: Instability, receptivity and control using direct and adjoint global stability analyses

    NASA Astrophysics Data System (ADS)

    Meliga, P.; Chomaz, J.-M.; Sipp, D.

    2009-05-01

    We consider the stability of the steady, axisymmetric wake of a disk and a sphere as a function of the Reynolds number. Both the direct and adjoint eigenvalue problems are solved. The threshold Reynolds numbers and characteristics of the destabilizing modes agree with that documented in previous studies: for both configurations, the first destabilization occurs for a stationary mode of azimuthal wavenumber m=1, and the second destabilization for an oscillating mode of same azimuthal wavenumber. For both geometries, the adjoint mode computation allows us to determine the receptivity of each mode to particular initial conditions or forcing and to define control strategies. We show that the adjoint global mode reaches a maximum amplitude within the recirculating bubble and downstream of the separation point for both the disk and the sphere. In the case of the sphere, the optimal forcing corresponds to a displacement of the separation point along the sphere surface with no tilt of the separation line. However, in the case of the disk, its blunt shape does not allow such displacement and the optimal forcing corresponds to a tilt of the separation line with no displacement of the separation point. As a result, the magnitudes of the adjoint global modes are larger for the sphere than for the disk, showing that the wake of the sphere is more receptive to forcing than the disk. In the case of active control at the boundary through blowing and suction at the body wall, the actuator should be placed close to the separation point, where the magnitude of the adjoint pressure reaches its maximum in the four cases. In the case of passive control, we show that the region of the wake that is most sensitive to local modifications of the linearized Navier-Stokes operator, including base flow alterations, is limited to the recirculating bubble for both geometries and both instability modes. This region may therefore be identified as the intrinsical wavemaker.

  20. Adjoint sensitivity experiments of a meso-beta-scale vortex in the middle reaches of the Yangtze river

    NASA Astrophysics Data System (ADS)

    Wang, Z.; Gao, K.

    2006-03-01

    A relatively independent and small-scale heavy rainfall event occurred to the south of a slow eastward-moving meso-alpha-scale vortex. The analysis shows that a meso-beta-scale system is heavily responsible for the intense precipitation. An attempt to simulate it met with some failures. In view of its small scale, short lifetime and relatively sparse observations at the initial time, an adjoint model was used to examine the sensitivity of the meso-beta-scale vortex simulation with respect to initial conditions. The adjoint sensitivity indicates how small perturbations of initial model variables anywhere in the model domain can influence the central vorticity of the vortex. The largest sensitivity for both the wind and temperature perturbation is located below 700 hPa, especially at the low level. The largest sensitivity for the water vapor perturbation is located below 500 hPa, especially at the middle and low levels. The horizontal adjoint sensitivity for all variables is mainly located toward the upper reaches of the Yangtze River with respect to the simulated meso-beta-scale system in Hunan and Jiangxi provinces with strong locality. The sensitivity shows that warm cyclonic perturbations in the upper reaches can have a great effect on the development of the meso-beta-scale vortex. Based on adjoint sensitivity, forward sensitivity experiments were conducted to identify factors influencing the development of the meso-beta-scale vortex and to explore ways of improving the prediction. A realistic prediction was achieved by using adjoint sensitivity to modify the initial conditions and implanting a warm cyclone at the initial time in the upper reaches of the river with respect to the meso-beta-scale vortex, as is commonly done in tropical cyclone prediction.

  1. Position sensitive solid-state photomultipliers, systems and methods

    DOEpatents

    Shah, Kanai S; Christian, James; Stapels, Christopher; Dokhale, Purushottam; McClish, Mickel

    2014-11-11

    An integrated silicon solid state photomultiplier (SSPM) device includes a pixel unit including an array of more than 2.times.2 p-n photodiodes on a common substrate, a signal division network electrically connected to each photodiode, where the signal division network includes four output connections, a signal output measurement unit, a processing unit configured to identify the photodiode generating a signal or a center of mass of photodiodes generating a signal, and a global receiving unit.

  2. Modularity and 4D-2D spectral equivalences for large- N gauge theories with adjoint matter

    NASA Astrophysics Data System (ADS)

    Basar, Gökçe; Cherman, Aleksey; Dienes, Keith R.; McGady, David A.

    2016-06-01

    In recent work, we demonstrated that the confined-phase spectrum of non-supersymmetric pure Yang-Mills theory coincides with the spectrum of the chiral sector of a two-dimensional conformal field theory in the large- N limit. This was done within the tractable setting in which the gauge theory is compactified on a three-sphere whose radius is small compared to the strong length scale. In this paper, we generalize these observations by demonstrating that similar results continue to hold even when massless adjoint matter fields are introduced. These results hold for both thermal and (-1) F -twisted partition functions, and collectively suggest that the spectra of large- N confining gauge theories are organized by the symmetries of two-dimensional conformal field theories.

  3. Sensitivity Analysis for Reactor Period Induced by Positive Reactivity Using One-point Adjoint Kinetic Equation

    NASA Astrophysics Data System (ADS)

    Chiba, G.; Tsuji, M.; Narabayashi, T.

    2014-04-01

    In order to better predict a kinetic behavior of a nuclear fission reactor, an improvement of the delayed neutron parameters is essential. The present paper specifies important nuclear data for a reactor kinetics: Fission yield and decay constant data of 86Ge, some bromine isotopes, 94Rb, 98mY and some iodine isotopes. Their importance is quantified as sensitivities with a help of the adjoint kinetic equation, and it is found that they are dependent on an inserted reactivity (or a reactor period). Moreover, dependence of sensitivities on nuclear data files is also quantified using the latest files. Even though the currently evaluated data are used, there are large differences among different data files from a view point of the delayed neutrons.

  4. Discrete Adjoint-Based Design for Unsteady Turbulent Flows On Dynamic Overset Unstructured Grids

    NASA Technical Reports Server (NTRS)

    Nielsen, Eric J.; Diskin, Boris

    2012-01-01

    A discrete adjoint-based design methodology for unsteady turbulent flows on three-dimensional dynamic overset unstructured grids is formulated, implemented, and verified. The methodology supports both compressible and incompressible flows and is amenable to massively parallel computing environments. The approach provides a general framework for performing highly efficient and discretely consistent sensitivity analysis for problems involving arbitrary combinations of overset unstructured grids which may be static, undergoing rigid or deforming motions, or any combination thereof. General parent-child motions are also accommodated, and the accuracy of the implementation is established using an independent verification based on a complex-variable approach. The methodology is used to demonstrate aerodynamic optimizations of a wind turbine geometry, a biologically-inspired flapping wing, and a complex helicopter configuration subject to trimming constraints. The objective function for each problem is successfully reduced and all specified constraints are satisfied.

  5. Adjoint-tomography Inversion of the Small-scale Surface Sedimentary Structures: Key Methodological Aspects

    NASA Astrophysics Data System (ADS)

    Kubina, Filip; Moczo, Peter; Kristek, Jozef; Michlik, Filip

    2016-04-01

    Adjoint tomography has proven an irreplaceable useful tool in exploring Earth's structure in the regional and global scales. It has not been widely applied for improving models of local surface sedimentary structures (LSSS) in numerical predictions of earthquake ground motion (EGM). Anomalous earthquake motions and corresponding damage in earthquakes are often due to site effects in local surface sedimentary basins. Because majority of world population is located atop surface sedimentary basins, it is important to predict EGM at these sites during future earthquakes. A major lesson learned from dedicated international tests focused on numerical prediction of EGM in LSSS is that it is hard to reach better agreement between data and synthetics without an improved structural model. If earthquake records are available for sites atop a LSSS it is natural to consider them for improving the structural model. Computationally efficient adjoint tomography might be a proper tool. A seismic wavefield in LSSS is relatively very complex due to diffractions, conversions, interference and often also resonant phenomena. In shallow basins, the first arrivals are not suitable for inversion due to almost vertical incidence and thus insufficient vertical resolution. Later wavefield consists mostly of local surface waves often without separated wave groups. Consequently, computed kernels are complicated and not suitable for inversion without pre-processing. The spatial complexity of a kernel can be dramatic in a typical situation with relatively low number of sources (local earthquakes) and surface receivers. This complexity can be simplified by directionally-dependent smoothing and spatially-dependent normalization that condition reasonable convergence. A multiscale approach seems necessary given the usual difference between the available and true models. Interestingly, only a successive inversion of μ and λ elastic moduli, and different scale sequences lead to good results.

  6. The efficiency of geophysical adjoint codes generated by automatic differentiation tools

    NASA Astrophysics Data System (ADS)

    Vlasenko, A. V.; Köhl, A.; Stammer, D.

    2016-02-01

    The accuracy of numerical models that describe complex physical or chemical processes depends on the choice of model parameters. Estimating an optimal set of parameters by optimization algorithms requires knowledge of the sensitivity of the process of interest to model parameters. Typically the sensitivity computation involves differentiation of the model, which can be performed by applying algorithmic differentiation (AD) tools to the underlying numerical code. However, existing AD tools differ substantially in design, legibility and computational efficiency. In this study we show that, for geophysical data assimilation problems of varying complexity, the performance of adjoint codes generated by the existing AD tools (i) Open_AD, (ii) Tapenade, (iii) NAGWare and (iv) Transformation of Algorithms in Fortran (TAF) can be vastly different. Based on simple test problems, we evaluate the efficiency of each AD tool with respect to computational speed, accuracy of the adjoint, the efficiency of memory usage, and the capability of each AD tool to handle modern FORTRAN 90-95 elements such as structures and pointers, which are new elements that either combine groups of variables or provide aliases to memory addresses, respectively. We show that, while operator overloading tools are the only ones suitable for modern codes written in object-oriented programming languages, their computational efficiency lags behind source transformation by orders of magnitude, rendering the application of these modern tools to practical assimilation problems prohibitive. In contrast, the application of source transformation tools appears to be the most efficient choice, allowing handling even large geophysical data assimilation problems. However, they can only be applied to numerical models written in earlier generations of programming languages. Our study indicates that applying existing AD tools to realistic geophysical problems faces limitations that urgently need to be solved to allow the

  7. A User's Manual for MASH V1.5 - A Monte Carlo Adjoint Shielding Code System

    SciTech Connect

    C. O. Slater; J. M. Barnes; J. O. Johnson; J.D. Drischler

    1998-10-01

    The Monte Carlo ~djoint ~ielding Code System, MASH, calculates neutron and gamma- ray environments and radiation protection factors for armored military vehicles, structures, trenches, and other shielding configurations by coupling a forward discrete ordinates air- over-ground transport calculation with an adjoint Monte Carlo treatment of the shielding geometry. Efficiency and optimum use of computer time are emphasized. The code system includes the GRTUNCL and DORT codes for air-over-ground transport calculations, the MORSE code with the GIFT5 combinatorial geometry package for adjoint shielding calculations, and several peripheral codes that perform the required data preparations, transformations, and coupling functions. The current version, MASH v 1.5, is the successor to the original MASH v 1.0 code system initially developed at Oak Ridge National Laboratory (ORNL). The discrete ordinates calculation determines the fluence on a coupling surface surrounding the shielding geometry due to an external neutron/gamma-ray source. The Monte Carlo calculation determines the effectiveness of the fluence at that surface in causing a response in a detector within the shielding geometry, i.e., the "dose importance" of the coupling surface fluence. A coupling code folds the fluence together with the dose importance, giving the desired dose response. The coupling code can determine the dose response as a function of the shielding geometry orientation relative to the source, distance from the source, and energy response of the detector. This user's manual includes a short description of each code, the input required to execute the code along with some helpful input data notes, and a representative sample problem.

  8. Multiparameter adjoint tomography of the crust and upper mantle beneath East Asia: 1. Model construction and comparisons

    NASA Astrophysics Data System (ADS)

    Chen, Min; Niu, Fenglin; Liu, Qinya; Tromp, Jeroen; Zheng, Xiufen

    2015-03-01

    We present a 3-D radially anisotropic model of the crust and mantle beneath East Asia down to 900 km depth. Adjoint tomography based on a spectral element method is applied to a phenomenal data set comprising 1.7 million frequency-dependent traveltime measurements from waveforms of 227 earthquakes recorded by 1869 stations. Compressional wave speeds are independently constrained and simultaneously inverted along with shear wave speeds (VSH and VSV) using the same waveform data set with comparable resolution. After 20 iterations, the new model (named EARA2014) exhibits sharp and detailed wave speed anomalies with improved correlations with surface tectonic units compared to previous models. In the upper 100 km, high wave speed (high-V) anomalies correlate very well with the Junggar and Tarim Basins, the Ordos Block, and the Yangtze Platform, while strong low wave speed (low-V) anomalies coincide with the Qiangtang Block, the Songpan Ganzi Fold Belt, the Chuandian Block, the Altay-Sayan Mountain Range, and the back-arc basins along the Pacific and Philippine Sea Plate margins. At greater depths, narrow high-V anomalies correspond to major subduction zones and broad high-V anomalies to cratonic roots in the upper mantle and fragmented slabs in the mantle transition zone. In particular, EARA2014 reveals a strong high-V structure beneath Tibet, appearing below 100 km depth and extending to the bottom of the mantle transition zone, and laterally spanning across the Lhasa and Qiangtang Blocks. In this paper we emphasize technical aspects of the model construction and provide a general discussion through comparisons.

  9. Combined assimilation of hydrography and TOPEX data into an Indian Ocean GCM using the adjoint method

    NASA Technical Reports Server (NTRS)

    Marotzke, T. L. J.

    1997-01-01

    To study seasonal circulation and meridional heat transport of the Indian Ocean by synthesizing dynamics with data, climatological monthly temperatures and salinities, surface heat and freshewater fluxes, and wind stresses, together with monthly ensembles of three years (93-95) of TOPEX-derived surface geostrophic velocity anomalies, are assimilated into an Indian Ocean GCM.

  10. The present state and future directions of PDF methods

    NASA Technical Reports Server (NTRS)

    Pope, S. B.

    1992-01-01

    The objectives of the workshop are presented in viewgraph format, as is this entire article. The objectives are to discuss the present status and the future direction of various levels of engineering turbulence modeling related to Computational Fluid Dynamics (CFD) computations for propulsion; to assure that combustion is an essential part of propulsion; and to discuss Probability Density Function (PDF) methods for turbulent combustion. Essential to the integration of turbulent combustion models is the development of turbulent model, chemical kinetics, and numerical method. Some turbulent combustion models typically used in industry are the k-epsilon turbulent model, the equilibrium/mixing limited combustion, and the finite volume codes.

  11. 49 CFR 1135.2 - Revenue Shortfall Allocation Method: Annual State tax information.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 49 Transportation 8 2010-10-01 2010-10-01 false Revenue Shortfall Allocation Method: Annual State... RECOVERY PROCEDURES § 1135.2 Revenue Shortfall Allocation Method: Annual State tax information. (a) To enable the Board to calculate the revenue shortfall allocation method (RSAM), which is one of the...

  12. Modeling enzymatic transition states by force field methods

    NASA Astrophysics Data System (ADS)

    Hansen, M. B.; Jensen, H. J. A.; Jensen, F.

    The SEAM method, which models a transition structure as a minimum on the seam of two diabatic surfaces represented by force field functions, has been used to generate 20 transition structures for the decarboxylation of orotidine by the orotidine-5prime-monophosphate decarboxylase enzyme. The dependence of the TS geometry on the flexibility of the system has been probed by fixing layers of atoms around the active site and using increasingly larger nonbonded cutoffs. The variability over the 20 structures is found to decrease as the system is made more flexible. Relative energies have been calculated by various electronic structure methods, where part of the enzyme is represented by a force field description and the effects of the solvent are represented by a continuum model. The relative energies vary by several hundreds of kJ/mol between the transition structures, and tests showed that a large part of this variation is due to changes in the enzyme structure at distances more than 5 Å from the active site. There are significant differences between the results obtained by pure quantum methods and those from mixed quantum and molecular mechanics methods.

  13. Concrete Mixing Methods and Concrete Mixers: State of the Art.

    PubMed

    Ferraris, C F

    2001-01-01

    As for all materials, the performance of concrete is determined by its microstructure. Its microstructure is determined by its composition, its curing conditions, and also by the mixing method and mixer conditions used to process the concrete. This paper gives an overview of the various types of mixing methods and concrete mixers commercially available used by the concrete industry. There are two main types of mixers used: batch mixers and continuous mixers. Batch mixers are the most common. To determine the mixing method best suited for a specific application, factors to be considered include: location of the construction site (distance from the batching plant), the amount of concrete needed, the construction schedule (volume of concrete needed per hour), and the cost. Ultimately, the quality of the concrete produced determines its performance after placement. An important measure of the quality is the homogeneity of the material after mixing. This paper will review mixing methods in regards to the quality of the concrete produced. Some procedures used to determine the effectiveness of the mixing will be examined.

  14. Concrete Mixing Methods and Concrete Mixers: State of the Art

    PubMed Central

    Ferraris, Chiara F.

    2001-01-01

    As for all materials, the performance of concrete is determined by its microstructure. Its microstructure is determined by its composition, its curing conditions, and also by the mixing method and mixer conditions used to process the concrete. This paper gives an overview of the various types of mixing methods and concrete mixers commercially available used by the concrete industry. There are two main types of mixers used: batch mixers and continuous mixers. Batch mixers are the most common. To determine the mixing method best suited for a specific application, factors to be considered include: location of the construction site (distance from the batching plant), the amount of concrete needed, the construction schedule (volume of concrete needed per hour), and the cost. Ultimately, the quality of the concrete produced determines its performance after placement. An important measure of the quality is the homogeneity of the material after mixing. This paper will review mixing methods in regards to the quality of the concrete produced. Some procedures used to determine the effectiveness of the mixing will be examined. PMID:27500029

  15. Development of Methods of Characterizing Coal in Its Plastic State

    NASA Technical Reports Server (NTRS)

    Lloyd, W. G.

    1978-01-01

    Coal in its plastic state (typically 400-460 C) was examined by the isothermal Gieseler plastometry of seven selected coals of widely varying plastic properties. Kinetic models were proposed for the isothermal plastometric curves. Plastic behavior was compared with a variety of laboratory analyses and characterizations of these coals, including classical coal analysis; mineral analysis; microstructural analysis (extractable fractions, surface area measurement, and petrographic analysis); and thermal analysis (thermogravimetric analysis, thermomechanical analysis, and differential scanning calorimetry). The phenomenon of a sharp, large, poorly reproducible exotherm in the differential scanning calorimetric analysis of coking coals was examined. Several coal extrudates show mineral distribution, organic maceral composition and overall calorific value to be little affected by 800 F extrusion. Volatile matter and plastic properties are moderately reduced, and the network structure (as gauged by extractables) appears to be slightly degraded in the extrusion process.

  16. The ventilatory CO2 sensitivities from Read's rebreathing method and the steady-state method are not equal in man.

    PubMed Central

    Berkenbosch, A; Bovill, J G; Dahan, A; DeGoede, J; Olievier, I C

    1989-01-01

    1. The ventilatory response to changes in end-tidal carbon dioxide tension during hyperoxia, obtained with Read's rebreathing method and a steady-state technique, were compared. 2. In ten young male subjects, forty successful rebreathing and thirteen steady-state experiments were performed on thirteen different morning sessions. 3. In all subjects the ventilatory CO2 sensitivities obtained with the rebreathing method (Sr) were appreciably larger than the steady-state CO2 sensitivities (Ss). The ratio Sr/Ss ranged from 1.40 to 2.59 with a mean value of 1.85. 4. We argue that these results can be explained by considering the effect of changes in cerebral blood flow upon increasing the arterial CO2 tension during rebreathing and the steady state. 5. We conclude that in general the CO2 sensitivity obtained with Read's rebreathing method does not represent the steady-state CO2 sensitivity. PMID:2515274

  17. An Expansion of the Trait-State-Occasion Model: Accounting for Shared Method Variance

    ERIC Educational Resources Information Center

    LaGrange, Beth; Cole, David A.

    2008-01-01

    This article examines 4 approaches for explaining shared method variance, each applied to a longitudinal trait-state-occasion (TSO) model. Many approaches have been developed to account for shared method variance in multitrait-multimethod (MTMM) data. Some of these MTMM approaches (correlated method, orthogonal method, correlated method minus one,…

  18. Solid state neutron detector and method for use

    DOEpatents

    Doty, F. Patrick; Zwieback, Ilya; Ruderman, Warren

    2002-01-01

    Crystals of lithium tetraborate or alpha-barium borate had been found to be neutron detecting materials. The crystals are prepared using known crystal growing techniques, wherein the process does not include the common practice of using a fluxing agent, such as sodium oxide or sodium fluoride, to reduce the melting temperature of the crystalline compound. Crystals prepared by this method can be sliced into thin single or polycrystalline wafers, or ground to a powder and prepared as a sintered compact or a print paste, and then configured with appropriate electronic hardware, in order to function as neutron detectors.

  19. Electromagnetic methods for development and production: State of the art

    SciTech Connect

    Wilt, M.; Alumbaugh, D.

    1997-10-01

    Electromagnetic (EM) methods, long used for borehole logging as a formation evaluation tool in developed oil fields, are rarely applied in surface or crosshole configurations or applied in cased wells. This is largely due to the high levels of cultural noise and the preponderance of steel well casing. However, recent experimental success with crosshole EM systems for water and steam flood monitoring using fiberglass cased wells has shown promise in applying these techniques to development and production (D & P) problems. This paper describes technological solutions that will allow for successful application of EM techniques in oil fields, despite surface noise and steel casing. First an example sites the application of long offset logging to map resistivity structure away from the borehole. Next, a successful application of crosshole EM where one of the wells is steel cased is described. The potential application of earth`s field nuclear magnetic resonance (NMR) to map fluid saturation at large distances from the boreholes is also discussed.

  20. Adjoint of the global Eulerian-Lagrangian coupled atmospheric transport model (A-GELCA v1.0): development and validation

    NASA Astrophysics Data System (ADS)

    Belikov, Dmitry A.; Maksyutov, Shamil; Yaremchuk, Alexey; Ganshin, Alexander; Kaminski, Thomas; Blessing, Simon; Sasakawa, Motoki; Gomez-Pelaez, Angel J.; Starchenko, Alexander

    2016-02-01

    We present the development of the Adjoint of the Global Eulerian-Lagrangian Coupled Atmospheric (A-GELCA) model that consists of the National Institute for Environmental Studies (NIES) model as an Eulerian three-dimensional transport model (TM), and FLEXPART (FLEXible PARTicle dispersion model) as the Lagrangian Particle Dispersion Model (LPDM). The forward tangent linear and adjoint components of the Eulerian model were constructed directly from the original NIES TM code using an automatic differentiation tool known as TAF (Transformation of Algorithms in Fortran; http://www.FastOpt.com, with additional manual pre- and post-processing aimed at improving transparency and clarity of the code and optimizing the performance of the computing, including MPI (Message Passing Interface). The Lagrangian component did not require any code modification, as LPDMs are self-adjoint and track a significant number of particles backward in time in order to calculate the sensitivity of the observations to the neighboring emission areas. The constructed Eulerian adjoint was coupled with the Lagrangian component at a time boundary in the global domain. The simulations presented in this work were performed using the A-GELCA model in forward and adjoint modes. The forward simulation shows that the coupled model improves reproduction of the seasonal cycle and short-term variability of CO2. Mean bias and standard deviation for five of the six Siberian sites considered decrease roughly by 1 ppm when using the coupled model. The adjoint of the Eulerian model was shown, through several numerical tests, to be very accurate (within machine epsilon with mismatch around to ±6 e-14) compared to direct forward sensitivity calculations. The developed adjoint of the coupled model combines the flux conservation and stability of an Eulerian discrete adjoint formulation with the flexibility, accuracy, and high resolution of a Lagrangian backward trajectory formulation. A-GELCA will be incorporated

  1. Development of an adjoint model of GRAPES-CUACE and its application in tracking influential haze source areas in north China

    NASA Astrophysics Data System (ADS)

    An, Xing Qin; Xian Zhai, Shi; Jin, Min; Gong, Sunling; Wang, Yu

    2016-06-01

    The aerosol adjoint module of the atmospheric chemical modeling system GRAPES-CUACE (Global-Regional Assimilation and Prediction System coupled with the CMA Unified Atmospheric Chemistry Environment) is constructed based on the adjoint theory. This includes the development and validation of the tangent linear and the adjoint models of the three parts involved in the GRAPES-CUACE aerosol module: CAM (Canadian Aerosol Module), interface programs that connect GRAPES and CUACE, and the aerosol transport processes that are embedded in GRAPES. Meanwhile, strict mathematical validation schemes for the tangent linear and the adjoint models are implemented for all input variables. After each part of the module and the assembled tangent linear and adjoint models is verified, the adjoint model of the GRAPES-CUACE aerosol is developed and used in a black carbon (BC) receptor-source sensitivity analysis to track influential haze source areas in north China. The sensitivity of the average BC concentration over Beijing at the highest concentration time point (referred to as the Objective Function) is calculated with respect to the BC amount emitted over the Beijing-Tianjin-Hebei region. Four types of regions are selected based on the administrative division or the sensitivity coefficient distribution. The adjoint sensitivity results are then used to quantify the effect of reducing the emission sources at different time intervals over different regions. It is indicated that the more influential regions (with relatively larger sensitivity coefficients) do not necessarily correspond to the administrative regions. Instead, the influence per unit area of the sensitivity selected regions is greater. Therefore, controlling the most influential regions during critical time intervals based on the results of the adjoint sensitivity analysis is much more efficient than controlling administrative regions during an experimental time period.

  2. Variational data assimilation with a semi-Lagrangian semi-implicit global shallow-water equation model and its adjoint

    NASA Technical Reports Server (NTRS)

    Li, Y.; Navon, I. M.; Courtier, P.; Gauthier, P.

    1993-01-01

    An adjoint model is developed for variational data assimilation using the 2D semi-Lagrangian semi-implicit (SLSI) shallow-water equation global model of Bates et al. with special attention being paid to the linearization of the interpolation routines. It is demonstrated that with larger time steps the limit of the validity of the tangent linear model will be curtailed due to the interpolations, especially in regions where sharp gradients in the interpolated variables coupled with strong advective wind occur, a synoptic situation common in the high latitudes. This effect is particularly evident near the pole in the Northern Hemisphere during the winter season. Variational data assimilation experiments of 'identical twin' type with observations available only at the end of the assimilation period perform well with this adjoint model. It is confirmed that the computational efficiency of the semi-Lagrangian scheme is preserved during the minimization process, related to the variational data assimilation procedure.

  3. The study of single station inverting the sea surface current by HF ground wave radar based on adjoint assimilation technology

    NASA Astrophysics Data System (ADS)

    Han, Shuzong; Yang, Hua; Xue, Wenhu; Wang, Xingchi

    2016-10-01

    This paper introduces the assimilation technology in an ocean dynamics model and discusses the feasibility of inverting the sea surface current in the detection zone by assimilating the sea current radial velocity detected by single station HF ground wave radar in ocean dynamics model. Based on the adjoint assimilation and POM model, the paper successfully inverts the sea surface current through single station HF ground wave radar in the Zhoushan sea area. The single station HF radar inversion results are also compared with the bistatic HF radar composite results and the fixed point measured results by Annderaa current meter. The error analysis shows that acquisition of flow velocity and flow direction data from the single station HF radar based on adjoint assimilation and POM model is viable and the data obtained have a high correlation and consistency with the flow field observed by HF radar.

  4. Development and application of the WRFPLUS-Chem online chemistry adjoint and WRFDA-Chem assimilation system

    NASA Astrophysics Data System (ADS)

    Guerrette, J. J.; Henze, D. K.

    2015-06-01

    Here we present the online meteorology and chemistry adjoint and tangent linear model, WRFPLUS-Chem (Weather Research and Forecasting plus chemistry), which incorporates modules to treat boundary layer mixing, emission, aging, dry deposition, and advection of black carbon aerosol. We also develop land surface and surface layer adjoints to account for coupling between radiation and vertical mixing. Model performance is verified against finite difference derivative approximations. A second-order checkpointing scheme is created to reduce computational costs and enable simulations longer than 6 h. The adjoint is coupled to WRFDA-Chem, in order to conduct a sensitivity study of anthropogenic and biomass burning sources throughout California during the 2008 Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS) field campaign. A cost-function weighting scheme was devised to reduce the impact of statistically insignificant residual errors in future inverse modeling studies. Results of the sensitivity study show that, for this domain and time period, anthropogenic emissions are overpredicted, while wildfire emission error signs vary spatially. We consider the diurnal variation in emission sensitivities to determine at what time sources should be scaled up or down. Also, adjoint sensitivities for two choices of land surface model (LSM) indicate that emission inversion results would be sensitive to forward model configuration. The tools described here are the first step in conducting four-dimensional variational data assimilation in a coupled meteorology-chemistry model, which will potentially provide new constraints on aerosol precursor emissions and their distributions. Such analyses will be invaluable to assessments of particulate matter health and climate impacts.

  5. Calculating Air Quality and Climate Co-Benefits Metrics from Adjoint Elasticities in Chemistry-Climate Models

    NASA Astrophysics Data System (ADS)

    Spak, S.; Henze, D. K.; Carmichael, G. R.

    2013-12-01

    The science and policy communities both need common metrics that clearly, comprehensively, and intuitively communicate the relative sensitivities of air quality and climate to emissions control strategies, include emissions and process uncertainties, and minimize the range of error that is transferred to the metric. This is particularly important because most emissions control policies impact multiple short-lived climate forcing agents, and non-linear climate and health responses in space and time limit the accuracy and policy value of simple emissions-based calculations. Here we describe and apply new second-order elasticity metrics to support the direct comparison of emissions control policies for air quality and health co-benefits analyses using adjoint chemical transport and chemistry-climate models. Borrowing an econometric concept, the simplest elasticities in the atmospheric system are the percentage changes in concentrations due to a percentage change in the emissions. We propose a second-order elasticity metric, the Emissions Reduction Efficiency, which supports comparison across compounds, to long-lived climate forcing agents like CO2, and to other air quality impacts, at any temporal or spatial scale. These adjoint-based metrics (1) possess a single uncertainty range; (2) allow for the inclusion of related health and other impacts effects within the same framework; (3) take advantage of adjoint and forward sensitivity models; and (4) are easily understood. Using global simulations with the adjoint of GEOS-Chem, we apply these metrics to identify spatial and sectoral variability in the climate and health co-benefits of sectoral emissions controls on black carbon, sulfur dioxide, and PM2.5. We find spatial gradients in optimal control strategies on every continent, along with differences among megacities.

  6. A criterion of the continuous spectrum for elasticity and other self-adjoint systems on sharp peak-shaped domains*

    NASA Astrophysics Data System (ADS)

    Nazarov, Sergey A.

    2007-12-01

    The spectra of the elasticity and piezo-electricity systems for a solid with a sharp peak point on the boundary, which is free of traction, are not discrete. An algebraic criterion of non-empty continuous spectrum is found for the Neumann problem for rather arbitrary formally self-adjoint elliptic systems of second-order differential equations on a sharp peak-shaped domain. To cite this article: S.A. Nazarov, C. R. Mecanique 335 (2007).

  7. Adjoint-based computation of U.S. nationwide ozone exposure isopleths

    NASA Astrophysics Data System (ADS)

    Ashok, Akshay; Barrett, Steven R. H.

    2016-05-01

    Population exposure to daily maximum ozone is associated with an increased risk of premature mortality, and efforts to mitigate these impacts involve reducing emissions of nitrogen oxides (NOx) and volatile organic compounds (VOCs). We quantify the dependence of U.S. national exposure to annually averaged daily maximum ozone on ambient VOC and NOx concentrations through ozone exposure isopleths, developed using emissions sensitivities from the adjoint of the GEOS-Chem air quality model for 2006. We develop exposure isopleths for all locations within the contiguous US and derive metrics based on the isopleths that quantify the impact of emissions on national ozone exposure. This work is the first to create ozone exposure isopleths using adjoint sensitivities and at a large scale. We find that across the US, 29% of locations experience VOC-limited conditions (where increased NOx emissions lower ozone) during 51% of the year on average. VOC-limited conditions are approximately evenly distributed diurnally and occur more frequently during the fall and winter months (67% of the time) than in the spring and summer (37% of the time). The VOC/NOx ratio of the ridge line on the isopleth diagram (denoting a local maximum in ozone exposure with respect to NOx concentrations) is 9.2 ppbC/ppb on average across grid cells that experience VOC-limited conditions and 7.9, 10.1 and 6.7 ppbC/ppb at the three most populous US cities of New York, Los Angeles and Chicago, respectively. Emissions that are ozone exposure-neutral during VOC-limited exposure conditions result in VOC/NOx concentration ratios of 0.63, 1.61 and 0.72 ppbC/ppb at each of the three US cities respectively, and between 0.01 and 1.91 ppbC/ppb at other locations. The sensitivity of national ozone exposure to NOx and VOC emissions is found to be highest near major cities in the US. Together, this information can be used to assess the effectiveness of NOx and VOC emission reductions on mitigating ozone exposure in the

  8. Nonequilibrium shock-heated nitrogen flows using a rovibrational state-to-state method

    NASA Astrophysics Data System (ADS)

    Panesi, M.; Munafò, A.; Magin, T. E.; Jaffe, R. L.

    2014-07-01

    A rovibrational collisional model is developed to study the internal energy excitation and dissociation processes behind a strong shock wave in a nitrogen flow. The reaction rate coefficients are obtained from the ab initio database of the NASA Ames Research Center. The master equation is coupled with a one-dimensional flow solver to study the nonequilibrium phenomena encountered in the gas during a hyperbolic reentry into Earth's atmosphere. The analysis of the populations of the rovibrational levels demonstrates how rotational and vibrational relaxation proceed at the same rate. This contrasts with the common misconception that translational and rotational relaxation occur concurrently. A significant part of the relaxation process occurs in non-quasi-steady-state conditions. Exchange processes are found to have a significant impact on the relaxation of the gas, while predissociation has a negligible effect. The results obtained by means of the full rovibrational collisional model are used to assess the validity of reduced order models (vibrational collisional and multitemperature) which are based on the same kinetic database. It is found that thermalization and dissociation are drastically overestimated by the reduced order models. The reasons of the failure differ in the two cases. In the vibrational collisional model the overestimation of the dissociation is a consequence of the assumption of equilibrium between the rotational energy and the translational energy. The multitemperature model fails to predict the correct thermochemical relaxation due to the failure of the quasi-steady-state assumption, used to derive the phenomenological rate coefficient for dissociation.

  9. Organic solid state switches incorporating porphyrin compounds and method for producing organic solid state optical switches

    DOEpatents

    Wasielewski, Michael R.; Gaines, George L.; Niemczyk, Mark P.; Johnson, Douglas G.; Gosztola, David J.; O'Neil, Michael P.

    1996-01-01

    A light-intensity dependent molecular switch comprised of a compound which shuttles an electron or a plurality of electrons from a plurality of electron donors to an electron acceptor upon being stimulated with light of predetermined wavelengths, said donors selected from porphyrins and other compounds, and a method for making said compound.

  10. Organic solid state optical switches and method for producing organic solid state optical switches

    DOEpatents

    Wasielewski, M.R.; Gaines, G.L.; Niemczyk, M.P.; Johnson, D.G.; Gosztola, D.J.; O`Neil, M.P.

    1993-01-01

    This invention consists of a light-intensity dependent molecular switch comprised of a compound which shuttles an electron or a plurality of electrons from a plurality of electron donors to an electron acceptor upon being stimulated with light of predetermined wavelengths, and a method for making said compound.

  11. A Novel Clustering Method Curbing the Number of States in Reinforcement Learning

    NASA Astrophysics Data System (ADS)

    Kotani, Naoki; Nunobiki, Masayuki; Taniguchi, Kenji

    We propose an efficient state-space construction method for a reinforcement learning. Our method controls the number of categories with improving the clustering method of Fuzzy ART which is an autonomous state-space construction method. The proposed method represents weight vector as the mean value of input vectors in order to curb the number of new categories and eliminates categories whose state values are low to curb the total number of categories. As the state value is updated, the size of category becomes small to learn policy strictly. We verified the effectiveness of the proposed method with simulations of a reaching problem for a two-link robot arm. We confirmed that the number of categories was reduced and the agent achieved the complex task quickly.

  12. A comparison of United States and United Kingdom EQ-5D health states valuations using a nonparametric Bayesian method.

    PubMed

    Kharroubi, Samer A; O'Hagan, Anthony; Brazier, John E

    2010-07-10

    Cost-effectiveness analysis of alternative medical treatments relies on having a measure of effectiveness, and many regard the quality adjusted life year (QALY) to be the current 'gold standard.' In order to compute QALYs, we require a suitable system for describing a person's health state, and a utility measure to value the quality of life associated with each possible state. There are a number of different health state descriptive systems, and we focus here on one known as the EQ-5D. Data for estimating utilities for different health states have a number of features that mean care is necessary in statistical modelling.There is interest in the extent to which valuations of health may differ between different countries and cultures, but few studies have compared preference values of health states obtained from different countries. This article applies a nonparametric model to estimate and compare EQ-5D health state valuation data obtained from two countries using Bayesian methods. The data set is the US and UK EQ-5D valuation studies where a sample of 42 states defined by the EQ-5D was valued by representative samples of the general population from each country using the time trade-off technique. We estimate a utility function across both countries which explicitly accounts for the differences between them, and is estimated using the data from both countries. The article discusses the implications of these results for future applications of the EQ-5D and for further work in this field. PMID:20209481

  13. Adjoint-based estimation of plate coupling in a non-linear mantle flow model: theory and examples

    NASA Astrophysics Data System (ADS)

    Ratnaswamy, Vishagan; Stadler, Georg; Gurnis, Michael

    2015-08-01

    We develop and validate a systematic approach to infer plate boundary strength and rheological parameters in models of mantle flow from surface velocity observations. Based on a realistic rheological model that includes yielding and strain rate weakening from dislocation creep, we formulate the inverse problem in a Bayesian inference framework. To study the distribution of parameters that are consistent with the observations, we compute the maximum a posteriori (MAP) point, Gaussian approximations of the parameter distribution around that MAP point, and employ Markov Chain Monte Carlo (MCMC) sampling methods. The computation of the MAP point and the Gaussian approximation require first and second derivatives of an objective function subject to non-linear Stokes equations; these derivatives are computed efficiently using adjoint Stokes equations. We set up 2-D numerical experiments with many of the elements expected in a global geophysical inversion. This setup incorporates three subduction zones with slab and weak zone (interplate fault) geometry consistent with average seismic characteristics. With these experiments, we demonstrate that when the temperature field is known, we can recover the strength of plate boundaries, the yield stress and strain rate exponent in the upper mantle. When the number of uncertain parameters increases, there are trade-offs between the inferred parameters. These trade-offs depend on how well the observational data represents the surface velocities, and on the weakness of plate boundaries. As the plate boundary coupling drops below a threshold, the uncertainty of the inferred parameters increases due to insensitivity of plate motion to plate coupling. Comparing the trade-offs between inferred rheological parameters found from the Gaussian approximation of the parameter distribution and from MCMC sampling, we conclude that the Gaussian approximation-which is significantly cheaper to compute-is often a good approximation, in particular

  14. Estimation of ground and excited state dipole moments of Oil Red O by solvatochromic shift methods.

    PubMed

    Sıdır, İsa; Gülseven Sıdır, Yadigar

    2015-01-25

    Absorption and fluorescence spectra of Oil Red O (abbreviated as ORO) are recorded in various solvents with different polarity in the range of 250-900 nm, at room temperature. The solvatochromic shift methods have been used to determine the ground state (μg) and excited state (μe) dipole moments depending on dielectric constant and refractive index functions. It is observed that fluorescence spectra show positive solvatochromism whereas absorption spectra do not indicates sensitive behavior to solvent polarity. Excited state dipole moment is found as higher than those of ground state for all of the used methods and it is attributed to more polar excited state of ORO. Theoretical μg has been determined by quantum chemical calculations using DFT and semi empirical methods. HOMO, LUMO, molecular electrostatic potential (MEP) and solvent accessible surface of ORO are calculated by using DFT-B3LYP method.

  15. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States.

    PubMed

    Tuna, Deniz; Lu, You; Koslowski, Axel; Thiel, Walter

    2016-09-13

    The semiempirical orthogonalization-corrected OMx methods have recently been shown to perform well in extensive ground-state benchmarks. They can also be applied to the computation of electronically excited states when combined with a suitable multireference configuration interaction (MRCI) treatment. We report on a comprehensive evaluation of the performance of the OMx/MRCI methods for electronically excited states. The present benchmarks cover vertical excitation energies, excited-state equilibrium geometries (including an analysis of significant changes between ground- and excited-state geometries), minimum-energy conical intersections, ground- and excited-state zero-point vibrational energies, and 0-0 transition energies for a total of 520 molecular structures and 412 excited states. For comparison, we evaluate the TDDFT/B3LYP method for all benchmark sets, and the CC2, MRCISD, and CASPT2 methods for some of them. We find that the current OMx/MRCI methods perform reasonably well for many of the excited-state properties. However, in comparison to the first-principles methods, there are also a number of shortcomings that should be addressed in future developments. PMID:27380455

  16. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States.

    PubMed

    Tuna, Deniz; Lu, You; Koslowski, Axel; Thiel, Walter

    2016-09-13

    The semiempirical orthogonalization-corrected OMx methods have recently been shown to perform well in extensive ground-state benchmarks. They can also be applied to the computation of electronically excited states when combined with a suitable multireference configuration interaction (MRCI) treatment. We report on a comprehensive evaluation of the performance of the OMx/MRCI methods for electronically excited states. The present benchmarks cover vertical excitation energies, excited-state equilibrium geometries (including an analysis of significant changes between ground- and excited-state geometries), minimum-energy conical intersections, ground- and excited-state zero-point vibrational energies, and 0-0 transition energies for a total of 520 molecular structures and 412 excited states. For comparison, we evaluate the TDDFT/B3LYP method for all benchmark sets, and the CC2, MRCISD, and CASPT2 methods for some of them. We find that the current OMx/MRCI methods perform reasonably well for many of the excited-state properties. However, in comparison to the first-principles methods, there are also a number of shortcomings that should be addressed in future developments.

  17. Methods and systems for thermodynamic evaluation of battery state of health

    SciTech Connect

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

    2014-12-02

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

  18. Adjoint-Based, Three-Dimensional Error Prediction and Grid Adaptation

    NASA Technical Reports Server (NTRS)

    Park, Michael A.

    2002-01-01

    Engineering computational fluid dynamics (CFD) analysis and design applications focus on output functions (e.g., lift, drag). Errors in these output functions are generally unknown and conservatively accurate solutions may be computed. Computable error estimates can offer the possibility to minimize computational work for a prescribed error tolerance. Such an estimate can be computed by solving the flow equations and the linear adjoint problem for the functional of interest. The computational mesh can be modified to minimize the uncertainty of a computed error estimate. This robust mesh-adaptation procedure automatically terminates when the simulation is within a user specified error tolerance. This procedure for estimating and adapting to error in a functional is demonstrated for three-dimensional Euler problems. An adaptive mesh procedure that links to a Computer Aided Design (CAD) surface representation is demonstrated for wing, wing-body, and extruded high lift airfoil configurations. The error estimation and adaptation procedure yielded corrected functions that are as accurate as functions calculated on uniformly refined grids with ten times as many grid points.

  19. Improving NO(x) cap-and-trade system with adjoint-based emission exchange rates.

    PubMed

    Mesbah, S Morteza; Hakami, Amir; Schott, Stephan

    2012-11-01

    Cap-and-trade programs have proven to be effective instruments for achieving environmental goals while incurring minimum cost. The nature of the pollutant, however, affects the design of these programs. NO(x), an ozone precursor, is a nonuniformly mixed pollutant with a short atmospheric lifetime. NO(x) cap-and-trade programs in the U.S. are successful in reducing total NO(x) emissions but may result in suboptimal environmental performance because location-specific ozone formation potentials are neglected. In this paper, the current NO(x) cap-and-trade system is contrasted to a hypothetical NO(x) trading policy with sensitivity-based exchange rates. Location-specific exchange rates, calculated through adjoint sensitivity analysis, are combined with constrained optimization for prediction of NO(x) emissions trading behavior and post-trade ozone concentrations. The current and proposed policies are examined in a case study for 218 coal-fired power plants that participated in the NO(x) Budget Trading Program in 2007. We find that better environmental performance at negligibly higher system-wide abatement cost can be achieved through inclusion of emission exchange rates. Exposure-based exchange rates result in better environmental performance than those based on concentrations. PMID:23050674

  20. Focus point gauge mediation with incomplete adjoint messengers and gauge coupling unification

    NASA Astrophysics Data System (ADS)

    Bhattacharyya, Gautam; Yanagida, Tsutomu T.; Yokozaki, Norimi

    2015-10-01

    As the mass limits on supersymmetric particles are gradually pushed to higher values due to their continuing non-observation at the CERN LHC, looking for focus point regions in the supersymmetric parameter space, which shows considerably reduced fine-tuning, is increasingly more important than ever. We explore this in the context of gauge mediated supersymmetry breaking with messengers transforming in the adjoint representation of the gauge group, namely, octet of color SU(3) and triplet of weak SU(2). A distinctive feature of this scenario is that the focus point is achieved by fixing a single combination of parameters in the messenger sector, which is invariant under the renormalization group evolution. Because of this invariance, the focus point behavior is well under control once the relevant parameters are fixed by a more fundamental theory. The observed Higgs boson mass is explained with a relatively mild fine-tuning Δ = 60- 150. Interestingly, even in the presence of incomplete messenger multiplets of the SU(5) GUT group, the gauge couplings still unify perfectly, but at a scale which is one or two orders of magnitude above the conventional GUT scale. Because of this larger unification scale, the colored Higgs multiplets become too heavy to trigger proton decay at a rate larger than the experimentally allowed limit.

  1. Adjoint-based optimization for the understanding of the aerodynamics of a flapping plate

    NASA Astrophysics Data System (ADS)

    Wei, Mingjun; Xu, Min

    2015-11-01

    An adjoint-based optimization is applied on a rigid flapping plate and a flexible flapping plate for drag reduction and for propulsive efficiency. Non-cylindrical calculus is introduced to handle the moving boundary. The rigid plate has a combined plunging and pitching motion with incoming flow, the control parameter is the phase delay which is considered first as a constant then as an arbitrary time-varying function. The optimal controls with different cost functions provide different strategies to reach maximum drag reduction or propulsive efficiency. The flexible plate has plunging, pitching, and deformation which is defined by the first two natural modes. With the same optimization goals, the control is instead the amplitude and phase delay of the pitching, the first eigen mode, and the second eigen mode. Similar analyses are taken to understand the conditions for drag reduction and propulsive efficiency when flexibility is involved. It is also shown that the flexibility plays a more important role at lower Reynolds number. Supported by AFOSR.

  2. Discrete SLn-connections and self-adjoint difference operators on 2-dimensional manifolds

    NASA Astrophysics Data System (ADS)

    Grinevich, P. G.; Novikov, S. P.

    2013-10-01

    The programme of discretization of famous completely integrable systems and associated linear operators was launched in the 1990s. In particular, the properties of second-order difference operators on triangulated manifolds and equilateral triangular lattices have been studied by Novikov and Dynnikov since 1996. This study included Laplace transformations, new discretizations of complex analysis, and new discretizations of GLn-connections on triangulated n-dimensional manifolds. A general theory of discrete GLn-connections 'of rank one' has been developed (see the Introduction for definitions). The problem of distinguishing the subclass of SLn-connections (and unimodular SLn+/- -connections, which satisfy detA = +/-1) has not been solved. In the present paper it is shown that these connections play an important role (which is similar to the role of magnetic fields in the continuous case) in the theory of self-adjoint Schrödinger difference operators on equilateral triangular lattices in ℝ2. In Appendix 1 a complete characterization is given of unimodular SLn+/- -connections of rank 1 for all n > 1, thus correcting a mistake (it was wrongly claimed that they reduce to a canonical connection for n > 2). With the help of a communication from Korepanov, a complete clarification is provided of how the classical theory of electrical circuits and star-triangle transformations is connected with the discrete Laplace transformations on triangular lattices. Bibliography: 29 titles.

  3. Differential Evolution Based Intelligent System State Search Method for Composite Power System Reliability Evaluation

    NASA Astrophysics Data System (ADS)

    Bakkiyaraj, Ashok; Kumarappan, N.

    2015-09-01

    This paper presents a new approach for evaluating the reliability indices of a composite power system that adopts binary differential evolution (BDE) algorithm in the search mechanism to select the system states. These states also called dominant states, have large state probability and higher loss of load curtailment necessary to maintain real power balance. A chromosome of a BDE algorithm represents the system state. BDE is not applied for its traditional application of optimizing a non-linear objective function, but used as tool for exploring more number of dominant states by producing new chromosomes, mutant vectors and trail vectors based on the fitness function. The searched system states are used to evaluate annualized system and load point reliability indices. The proposed search methodology is applied to RBTS and IEEE-RTS test systems and results are compared with other approaches. This approach evaluates the indices similar to existing methods while analyzing less number of system states.

  4. Joint state and parameter estimation of the hemodynamic model by particle smoother expectation maximization method

    NASA Astrophysics Data System (ADS)

    Aslan, Serdar; Taylan Cemgil, Ali; Akın, Ata

    2016-08-01

    Objective. In this paper, we aimed for the robust estimation of the parameters and states of the hemodynamic model by using blood oxygen level dependent signal. Approach. In the fMRI literature, there are only a few successful methods that are able to make a joint estimation of the states and parameters of the hemodynamic model. In this paper, we implemented a maximum likelihood based method called the particle smoother expectation maximization (PSEM) algorithm for the joint state and parameter estimation. Main results. Former sequential Monte Carlo methods were only reliable in the hemodynamic state estimates. They were claimed to outperform the local linearization (LL) filter and the extended Kalman filter (EKF). The PSEM algorithm is compared with the most successful method called square-root cubature Kalman smoother (SCKS) for both state and parameter estimation. SCKS was found to be better than the dynamic expectation maximization (DEM) algorithm, which was shown to be a better estimator than EKF, LL and particle filters. Significance. PSEM was more accurate than SCKS for both the state and the parameter estimation. Hence, PSEM seems to be the most accurate method for the system identification and state estimation for the hemodynamic model inversion literature. This paper do not compare its results with Tikhonov-regularized Newton—CKF (TNF-CKF), a recent robust method which works in filtering sense.

  5. Load Modeling and State Estimation Methods for Power Distribution Systems: Final Report

    SciTech Connect

    Tom McDermott

    2010-05-07

    The project objective was to provide robust state estimation for distribution systems, comparable to what has been available on transmission systems for decades. This project used an algorithm called Branch Current State Estimation (BCSE), which is more effective than classical methods because it decouples the three phases of a distribution system, and uses branch current instead of node voltage as a state variable, which is a better match to current measurement.

  6. Electronic interconnects and devices with topological surface states and methods for fabricating same

    DOEpatents

    Yazdani, Ali; Ong, N. Phuan; Cava, Robert J.

    2016-05-03

    An interconnect is disclosed with enhanced immunity of electrical conductivity to defects. The interconnect includes a material with charge carriers having topological surface states. Also disclosed is a method for fabricating such interconnects. Also disclosed is an integrated circuit including such interconnects. Also disclosed is a gated electronic device including a material with charge carriers having topological surface states.

  7. Scalable method for demonstrating the Deutsch-Jozsa and Bernstein-Vazirani algorithms using cluster states

    SciTech Connect

    Tame, M. S.; Kim, M. S.

    2010-09-15

    We show that fundamental versions of the Deutsch-Jozsa and Bernstein-Vazirani quantum algorithms can be performed using a small entangled cluster state resource of only six qubits. We then investigate the minimal resource states needed to demonstrate general n-qubit versions and a scalable method to produce them. For this purpose, we propose a versatile photonic on-chip setup.

  8. 45 CFR 235.50 - State plan requirements for methods of personnel administration.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... ASSISTANCE (ASSISTANCE PROGRAMS), ADMINISTRATION FOR CHILDREN AND FAMILIES, DEPARTMENT OF HEALTH AND HUMAN SERVICES ADMINISTRATION OF FINANCIAL ASSISTANCE PROGRAMS § 235.50 State plan requirements for methods of personnel administration. (a) A State plan for financial assistance programs under title I, IV-A, X, XIV,...

  9. 7 CFR 761.204 - Methods of allocating funds to State Offices.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ..., DEPARTMENT OF AGRICULTURE SPECIAL PROGRAMS GENERAL PROGRAM ADMINISTRATION Allocation of Farm Loan Programs... allocated to State Offices using one or more of the following allocation methods: (a) Formula allocation, if data, as specified in § 761.205, is available to use the formula for the State. (b)...

  10. Solution to Shape Identification of Steady-state Viscous Flow Fields to Prescribe Flow Velocity Distribution

    NASA Astrophysics Data System (ADS)

    Katamine, Eiji; Kanai, Ryoma

    2015-11-01

    This paper presents a numerical solution to shape identification problem of steady-state viscous flow fields. In this study, a shape identification problem is formulated for flow velocity distribution prescribed problem, while the total dissipated energy is constrained to less than a desired value, in the viscous flow field. The square error integral between the actual flow velocity distributions and the prescribed flow velocity distributions in the prescribed sub-domains is used as the objective functional. Shape gradient of the shape identification problem is derived theoretically using the Lagrange multiplier method, adjoint variable method, and the formulae of the material derivative. Reshaping is carried out by the traction method proposed as an approach to solving shape optimization problems. The validity of proposed method is confirmed by results of 2D numerical analysis.

  11. Aerosol Health Impact Source Attribution Studies with the CMAQ Adjoint Air Quality Model

    NASA Astrophysics Data System (ADS)

    Turner, M. D.

    Fine particulate matter (PM2.5) is an air pollutant consisting of a mixture of solid and liquid particles suspended in the atmosphere. Knowledge of the sources and distributions of PM2.5 is important for many reasons, two of which are that PM2.5 has an adverse effect on human health and also an effect on climate change. Recent studies have suggested that health benefits resulting from a unit decrease in black carbon (BC) are four to nine times larger than benefits resulting from an equivalent change in PM2.5 mass. The goal of this thesis is to quantify the role of emissions from different sectors and different locations in governing the total health impacts, risk, and maximum individual risk of exposure to BC both nationally and regionally in the US. We develop and use the CMAQ adjoint model to quantify the role of emissions from all modeled sectors, times, and locations on premature deaths attributed to exposure to BC. From a national analysis, we find that damages resulting from anthropogenic emissions of BC are strongly correlated with population and premature death. However, we find little correlation between damages and emission magnitude, suggesting that controls on the largest emissions may not be the most efficient means of reducing damages resulting from BC emissions. Rather, the best proxy for locations with damaging BC emissions is locations where premature deaths occur. Onroad diesel and nonroad vehicle emissions are the largest contributors to premature deaths attributed to exposure to BC, while onroad gasoline emissions cause the highest deaths per amount emitted. Additionally, emissions in fall and winter contribute to more premature deaths (and more per amount emitted) than emissions in spring and summer. From a regional analysis, we find that emissions from outside each of six urban areas account for 7% to 27% of the premature deaths attributed to exposure to BC within the region. Within the region encompassing New York City and Philadelphia

  12. A projection gradient method for computing ground state of spin-2 Bose–Einstein condensates

    SciTech Connect

    Wang, Hanquan

    2014-10-01

    In this paper, a projection gradient method is presented for computing ground state of spin-2 Bose–Einstein condensates (BEC). We first propose the general projection gradient method for solving energy functional minimization problem under multiple constraints, in which the energy functional takes real functions as independent variables. We next extend the method to solve a similar problem, where the energy functional now takes complex functions as independent variables. We finally employ the method into finding the ground state of spin-2 BEC. The key of our method is: by constructing continuous gradient flows (CGFs), the ground state of spin-2 BEC can be computed as the steady state solution of such CGFs. We discretized the CGFs by a conservative finite difference method along with a proper way to deal with the nonlinear terms. We show that the numerical discretization is normalization and magnetization conservative and energy diminishing. Numerical results of the ground state and their energy of spin-2 BEC are reported to demonstrate the effectiveness of the numerical method.

  13. Gradient-based methods for full waveform inversion

    NASA Astrophysics Data System (ADS)

    Métivier, L.; Brossier, R.; Operto, S.; Virieux, J.

    2012-12-01

    The minimization of the distance between recorded and synthetic seismograms (namely misfit function) for the reconstruction of subsurface velocity models leads to large-scale non-linear inverse problems. These problems are generally solved using gradient-based methods, such as the (preconditioned) steepest-descent method or the (preconditioned) non-linear conjugate gradient method, Gauss-Newton approach and more recently the l-BFGS quasi-Newton method. Except the Gauss-Newton approach, these methods only require the capability of computing (and storing) the gradient of the misfit function, efficiently performed through the adjoint state method, leading to the resolution of one forward problem and one adjoint problem per source. However, the inverse Hessian operator could be considered for compensating from target illumination variations coming from acquisition geometry and medium velocity variations. This operator acts as a filter in the model space when velocity is updated. For example, the l-BFGS method estimates an approximation of the inverse of the Hessian from gradients of previous iterations without no significant extra computational costs. Gauss-Newton approximation of the Hessian not only adds an extra computational cost but also neglects multi-scattering effects. Exact Newton methods will consider multi-scattering effects and may be more accurate than the l-BFGS approximation. For such investigation, we shall introduce the second-order adjoint formulation for the efficient estimation of the product of the Hessian operator and any vector in the model space. Using this product, we may update the velocity model through the resolution of the linear system associated with the computation of the Newton descent direction using a "matrix free" iterative linear solver such as the conjugate gradient method. This implementation could be performed for Newton approaches (and also the Gauss-Newton approximation) and requires an additional state and adjoint-state

  14. A novel method for the injection and manipulation of magnetic charge states in nanostructures.

    PubMed

    Gartside, J C; Burn, D M; Cohen, L F; Branford, W R

    2016-01-01

    Realising the promise of next-generation magnetic nanotechnologies is contingent on the development of novel methods for controlling magnetic states at the nanoscale. There is currently demand for simple and flexible techniques to access exotic magnetisation states without convoluted fabrication and application processes. 360° domain walls (metastable twists in magnetisation separating two domains with parallel magnetisation) are one such state, which is currently of great interest in data storage and magnonics. Here, we demonstrate a straightforward and powerful process whereby a moving magnetic charge, provided experimentally by a magnetic force microscope tip, can write and manipulate magnetic charge states in ferromagnetic nanowires. The method is applicable to a wide range of nanowire architectures with considerable benefits over existing techniques. We confirm the method's efficacy via the injection and spatial manipulation of 360° domain walls in Py and Co nanowires. Experimental results are supported by micromagnetic simulations of the tip-nanowire interaction. PMID:27615372

  15. State of charge monitoring methods for vanadium redox flow battery control

    NASA Astrophysics Data System (ADS)

    Skyllas-Kazacos, Maria; Kazacos, Michael

    2011-10-01

    During operation of redox flow batteries, differential transfer of ions and electrolyte across the membrane and gassing side reactions during charging, can lead to an imbalance between the two half-cells that results in loss of capacity. This capacity loss can be corrected by either simple remixing of the two solutions, or by chemical or electrochemical rebalancing. In order to develop automated electrolyte management systems therefore, the state-of-charge of each half-cell electrolyte needs to be known. In this study, two state-of-charge monitoring methods are investigated for use in the vanadium redox flow battery. The first method utilizes conductivity measurements to independently measure the state-of-charge of each half-cell electrolyte. The second method is based on spectrophotometric principles and uses the different colours of the charged and discharged anolyte and catholyte to monitor system balance and state-of charge of each half-cell of the VRB during operation.

  16. Systems and Methods for Automated Vessel Navigation Using Sea State Prediction

    NASA Technical Reports Server (NTRS)

    Huntsberger, Terrance L. (Inventor); Rankin, Arturo (Inventor); Aghazarian, Hrand (Inventor); Howard, Andrew B. (Inventor); Reinhart, Rene Felix (Inventor)

    2015-01-01

    Systems and methods for sea state prediction and autonomous navigation in accordance with embodiments of the invention are disclosed. One embodiment of the invention includes a method of predicting a future sea state including generating a sequence of at least two 3D images of a sea surface using at least two image sensors, detecting peaks and troughs in the 3D images using a processor, identifying at least one wavefront in each 3D image based upon the detected peaks and troughs using the processor, characterizing at least one propagating wave based upon the propagation of wavefronts detected in the sequence of 3D images using the processor, and predicting a future sea state using at least one propagating wave characterizing the propagation of wavefronts in the sequence of 3D images using the processor. Another embodiment includes a method of autonomous vessel navigation based upon a predicted sea state and target location.

  17. Two-state model based on the block-localized wave function method

    NASA Astrophysics Data System (ADS)

    Mo, Yirong

    2007-06-01

    The block-localized wave function (BLW) method is a variant of ab initio valence bond method but retains the efficiency of molecular orbital methods. It can derive the wave function for a diabatic (resonance) state self-consistently and is available at the Hartree-Fock (HF) and density functional theory (DFT) levels. In this work we present a two-state model based on the BLW method. Although numerous empirical and semiempirical two-state models, such as the Marcus-Hush two-state model, have been proposed to describe a chemical reaction process, the advantage of this BLW-based two-state model is that no empirical parameter is required. Important quantities such as the electronic coupling energy, structural weights of two diabatic states, and excitation energy can be uniquely derived from the energies of two diabatic states and the adiabatic state at the same HF or DFT level. Two simple examples of formamide and thioformamide in the gas phase and aqueous solution were presented and discussed. The solvation of formamide and thioformamide was studied with the combined ab initio quantum mechanical and molecular mechanical Monte Carlo simulations, together with the BLW-DFT calculations and analyses. Due to the favorable solute-solvent electrostatic interaction, the contribution of the ionic resonance structure to the ground state of formamide and thioformamide significantly increases, and for thioformamide the ionic form is even more stable than the covalent form. Thus, thioformamide in aqueous solution is essentially ionic rather than covalent. Although our two-state model in general underestimates the electronic excitation energies, it can predict relative solvatochromic shifts well. For instance, the intense π →π* transition for formamide upon solvation undergoes a redshift of 0.3eV, compared with the experimental data (0.40-0.5eV).

  18. Method and System for Controlling a Dexterous Robot Execution Sequence Using State Classification

    NASA Technical Reports Server (NTRS)

    Sanders, Adam M. (Inventor); Platt, Robert J., Jr. (Inventor); Quillin, Nathaniel (Inventor); Permenter, Frank Noble (Inventor); Pfeiffer, Joseph (Inventor)

    2014-01-01

    A robotic system includes a dexterous robot and a controller. The robot includes a plurality of robotic joints, actuators for moving the joints, and sensors for measuring a characteristic of the joints, and for transmitting the characteristics as sensor signals. The controller receives the sensor signals, and is configured for executing instructions from memory, classifying the sensor signals into distinct classes via the state classification module, monitoring a system state of the robot using the classes, and controlling the robot in the execution of alternative work tasks based on the system state. A method for controlling the robot in the above system includes receiving the signals via the controller, classifying the signals using the state classification module, monitoring the present system state of the robot using the classes, and controlling the robot in the execution of alternative work tasks based on the present system state.

  19. Method for Synthesizing Metal Nanowires in Anodic Alumina Membranes Using Solid State Reduction

    NASA Technical Reports Server (NTRS)

    Martinez-Inesta, Maria M (Inventor); Feliciano, Jennie (Inventor); Quinones-Fontalvo, Leonel (Inventor)

    2016-01-01

    The invention proposes a novel method for the fabrication of regular arrays of MNWs using solid-state reduction (SSR). Using this method copper (Cu), silver (Ag), and palladium (Pd) nanowire (NWs) arrays were synthesized using anodic alumina membranes (AAMs) as templates. Depending on the metal loading used the NWs reached different diameters.

  20. Solid-state dimer method for calculating solid-solid phase transitions

    SciTech Connect

    Xiao, Penghao; Henkelman, Graeme; Sheppard, Daniel; Rogal, Jutta

    2014-05-07

    The dimer method is a minimum mode following algorithm for finding saddle points on a potential energy surface of atomic systems. Here, the dimer method is extended to include the cell degrees of freedom for periodic solid-state systems. Using this method, reaction pathways of solid-solid phase transitions can be determined without having to specify the final state structure or reaction mechanism. Example calculations include concerted phase transitions between CdSe polymorphs and a nucleation and growth mechanism for the A15 to BCC transition in Mo.

  1. A user`s manual for MASH 1.0: A Monte Carlo Adjoint Shielding Code System

    SciTech Connect

    Johnson, J.O.

    1992-03-01

    The Monte Carlo Adjoint Shielding Code System, MASH, calculates neutron and gamma-ray environments and radiation protection factors for armored military vehicles, structures, trenches, and other shielding configurations by coupling a forward discrete ordinates air-over-ground transport calculation with an adjoint Monte Carlo treatment of the shielding geometry. Efficiency and optimum use of computer time are emphasized. The code system include the GRTUNCL and DORT codes for air-over-ground transport calculations, the MORSE code with the GIFT5 combinatorial geometry package for adjoint shielding calculations, and several peripheral codes that perform the required data preparations, transformations, and coupling functions. MASH is the successor to the Vehicle Code System (VCS) initially developed at Oak Ridge National Laboratory (ORNL). The discrete ordinates calculation determines the fluence on a coupling surface surrounding the shielding geometry due to an external neutron/gamma-ray source. The Monte Carlo calculation determines the effectiveness of the fluence at that surface in causing a response in a detector within the shielding geometry, i.e., the ``dose importance`` of the coupling surface fluence. A coupling code folds the fluence together with the dose importance, giving the desired dose response. The coupling code can determine the dose response a a function of the shielding geometry orientation relative to the source, distance from the source, and energy response of the detector. This user`s manual includes a short description of each code, the input required to execute the code along with some helpful input data notes, and a representative sample problem (input data and selected output edits) for each code.

  2. An Efficient Steady-State Analysis Method for Large Boolean Networks with High Maximum Node Connectivity

    PubMed Central

    Hong, Changki; Hwang, Jeewon; Cho, Kwang-Hyun; Shin, Insik

    2015-01-01

    Boolean networks have been widely used to model biological processes lacking detailed kinetic information. Despite their simplicity, Boolean network dynamics can still capture some important features of biological systems such as stable cell phenotypes represented by steady states. For small models, steady states can be determined through exhaustive enumeration of all state transitions. As the number of nodes increases, however, the state space grows exponentially thus making it difficult to find steady states. Over the last several decades, many studies have addressed how to handle such a state space explosion. Recently, increasing attention has been paid to a satisfiability solving algorithm due to its potential scalability to handle large networks. Meanwhile, there still lies a problem in the case of large models with high maximum node connectivity where the satisfiability solving algorithm is known to be computationally intractable. To address the problem, this paper presents a new partitioning-based method that breaks down a given network into smaller subnetworks. Steady states of each subnetworks are identified by independently applying the satisfiability solving algorithm. Then, they are combined to construct the steady states of the overall network. To efficiently apply the satisfiability solving algorithm to each subnetwork, it is crucial to find the best partition of the network. In this paper, we propose a method that divides each subnetwork to be smallest in size and lowest in maximum node connectivity. This minimizes the total cost of finding all steady states in entire subnetworks. The proposed algorithm is compared with others for steady states identification through a number of simulations on both published small models and randomly generated large models with differing maximum node connectivities. The simulation results show that our method can scale up to several hundreds of nodes even for Boolean networks with high maximum node connectivity. The

  3. An Efficient Steady-State Analysis Method for Large Boolean Networks with High Maximum Node Connectivity.

    PubMed

    Hong, Changki; Hwang, Jeewon; Cho, Kwang-Hyun; Shin, Insik

    2015-01-01

    Boolean networks have been widely used to model biological processes lacking detailed kinetic information. Despite their simplicity, Boolean network dynamics can still capture some important features of biological systems such as stable cell phenotypes represented by steady states. For small models, steady states can be determined through exhaustive enumeration of all state transitions. As the number of nodes increases, however, the state space grows exponentially thus making it difficult to find steady states. Over the last several decades, many studies have addressed how to handle such a state space explosion. Recently, increasing attention has been paid to a satisfiability solving algorithm due to its potential scalability to handle large networks. Meanwhile, there still lies a problem in the case of large models with high maximum node connectivity where the satisfiability solving algorithm is known to be computationally intractable. To address the problem, this paper presents a new partitioning-based method that breaks down a given network into smaller subnetworks. Steady states of each subnetworks are identified by independently applying the satisfiability solving algorithm. Then, they are combined to construct the steady states of the overall network. To efficiently apply the satisfiability solving algorithm to each subnetwork, it is crucial to find the best partition of the network. In this paper, we propose a method that divides each subnetwork to be smallest in size and lowest in maximum node connectivity. This minimizes the total cost of finding all steady states in entire subnetworks. The proposed algorithm is compared with others for steady states identification through a number of simulations on both published small models and randomly generated large models with differing maximum node connectivities. The simulation results show that our method can scale up to several hundreds of nodes even for Boolean networks with high maximum node connectivity. The

  4. A weighted adjoint-source for weight-window generation by means of a linear tally combination

    SciTech Connect

    Sood, Avneet; Booth, Thomas E; Solomon, Clell J

    2009-01-01

    A new importance estimation technique has been developed that allows weight-window optimization for a linear combination of tallies. This technique has been implemented in a local version of MCNP and effectively weights the adjoint source term for each tally in the combination. Optimizing weight window parameters for the linear tally combination allows the user to optimize weight windows for multiple regions at once. In this work, we present our results of solutions to an analytic three-tally-region test problem and a flux calculation on a 100,000 voxel oil-well logging tool problem.

  5. Nonlinear Acceleration of a Continuous Finite Element Discretization of the Self-Adjoint Angular Flux Form of the Transport Equation

    SciTech Connect

    Richard Sanchez; Cristian Rabiti; Yaqi Wang

    2013-11-01

    Nonlinear acceleration of a continuous finite element (CFE) discretization of the transport equation requires a modification of the transport solution in order to achieve local conservation, a condition used in nonlinear acceleration to define the stopping criterion. In this work we implement a coarse-mesh finite difference acceleration for a CFE discretization of the second-order self-adjoint angular flux (SAAF) form of the transport equation and use a postprocessing to enforce local conservation. Numerical results are given for one-group source calculations of one-dimensional slabs. We also give a novel formal derivation of the boundary conditions for the SAAF.

  6. Self-adjoint extensions of the Dirac Hamiltonian in the magnetic-solenoid field and related exact solutions

    SciTech Connect

    Gavrilov, S.P.; Gitman, D.M.; Smirnov, A.A.

    2003-02-01

    We study solutions of Dirac equation in the field of Aharonov-Bohm solenoid and a collinear uniform magnetic field. On this base we construct self-adjoint extensions of the Dirac Hamiltonian using von Neumann's theory of deficiency indices. We reduce (3+1)-dimensional problem to (2+1)-dimensional one by a proper choice of spin operator. Then we study the problem doing a finite radius regularization of the solenoid field. We exploit solutions of the latter problem to specify boundary conditions in the singular case.

  7. A fully implicit method for 3D quasi-steady state magnetic advection-diffusion.

    SciTech Connect

    Siefert, Christopher; Robinson, Allen Conrad

    2009-09-01

    We describe the implementation of a prototype fully implicit method for solving three-dimensional quasi-steady state magnetic advection-diffusion problems. This method allows us to solve the magnetic advection diffusion equations in an Eulerian frame with a fixed, user-prescribed velocity field. We have verified the correctness of method and implementation on two standard verification problems, the Solberg-White magnetic shear problem and the Perry-Jones-White rotating cylinder problem.

  8. A novel method for the injection and manipulation of magnetic charge states in nanostructures

    NASA Astrophysics Data System (ADS)

    Gartside, J. C.; Burn, D. M.; Cohen, L. F.; Branford, W. R.

    2016-09-01

    Realising the promise of next-generation magnetic nanotechnologies is contingent on the development of novel methods for controlling magnetic states at the nanoscale. There is currently demand for simple and flexible techniques to access exotic magnetisation states without convoluted fabrication and application processes. 360° domain walls (metastable twists in magnetisation separating two domains with parallel magnetisation) are one such state, which is currently of great interest in data storage and magnonics. Here, we demonstrate a straightforward and powerful process whereby a moving magnetic charge, provided experimentally by a magnetic force microscope tip, can write and manipulate magnetic charge states in ferromagnetic nanowires. The method is applicable to a wide range of nanowire architectures with considerable benefits over existing techniques. We confirm the method’s efficacy via the injection and spatial manipulation of 360° domain walls in Py and Co nanowires. Experimental results are supported by micromagnetic simulations of the tip-nanowire interaction.

  9. Transition-state searches in metal clusters by first-principle methods.

    PubMed

    Cruz-Olvera, Domingo; Vasquez, Alejandra de la Trinidad; Geudtner, Gerald; Vásquez-Pérez, José Manuel; Calaminici, Patrizia; Köster, Andreas M

    2015-03-01

    Elucidation of the chemical reactivity of metal clusters is often cumbersome due to the nonintuitive structures of the corresponding transition states. In this work, a hierarchical transition-state algorithm as implemented in the deMon2k code has been applied to locate transition states of small sodium clusters with 6-10 atoms. This algorithm combines the so-called double-ended interpolation method with the uphill trust region method. The minimum structures needed as input were obtained from Born-Oppenheimer molecular dynamics simulations. To connect the found transition states with the corresponding minimum structures, the intrinsic reaction coordinates were calculated. This work demonstrates how nonintuitive rearrangement mechanisms can be studied in metal clusters. PMID:25072358

  10. A novel method for the injection and manipulation of magnetic charge states in nanostructures

    PubMed Central

    Gartside, J. C.; Burn, D. M.; Cohen, L. F.; Branford, W. R.

    2016-01-01

    Realising the promise of next-generation magnetic nanotechnologies is contingent on the development of novel methods for controlling magnetic states at the nanoscale. There is currently demand for simple and flexible techniques to access exotic magnetisation states without convoluted fabrication and application processes. 360° domain walls (metastable twists in magnetisation separating two domains with parallel magnetisation) are one such state, which is currently of great interest in data storage and magnonics. Here, we demonstrate a straightforward and powerful process whereby a moving magnetic charge, provided experimentally by a magnetic force microscope tip, can write and manipulate magnetic charge states in ferromagnetic nanowires. The method is applicable to a wide range of nanowire architectures with considerable benefits over existing techniques. We confirm the method’s efficacy via the injection and spatial manipulation of 360° domain walls in Py and Co nanowires. Experimental results are supported by micromagnetic simulations of the tip-nanowire interaction. PMID:27615372

  11. Piezoelectrically forced vibrations of electroded doubly rotated quartz plates by state space method

    NASA Technical Reports Server (NTRS)

    Chander, R.

    1990-01-01

    The purpose of this investigation is to develop an analytical method to study the vibration characteristics of piezoelectrically forced quartz plates. The procedure can be summarized as follows. The three dimensional governing equations of piezoelectricity, the constitutive equations and the strain-displacement relationships are used in deriving the final equations. For this purpose, a state vector consisting of stresses and displacements are chosen and the above equations are manipulated to obtain the projection of the derivative of the state vector with respect to the thickness coordinate on to the state vector itself. The solution to the state vector at any plane is then easily obtained in a closed form in terms of the state vector quantities at a reference plane. To simplify the analysis, simple thickness mode and plane strain approximations are used.

  12. Global Modeling and Data Assimilation. Volume 11; Documentation of the Tangent Linear and Adjoint Models of the Relaxed Arakawa-Schubert Moisture Parameterization of the NASA GEOS-1 GCM; 5.2

    NASA Technical Reports Server (NTRS)

    Suarez, Max J. (Editor); Yang, Wei-Yu; Todling, Ricardo; Navon, I. Michael

    1997-01-01

    A detailed description of the development of the tangent linear model (TLM) and its adjoint model of the Relaxed Arakawa-Schubert moisture parameterization package used in the NASA GEOS-1 C-Grid GCM (Version 5.2) is presented. The notational conventions used in the TLM and its adjoint codes are described in detail.

  13. A new method of imaging particle tracks in solid state nuclear track detectors.

    PubMed

    Wertheim, D; Gillmore, G; Brown, L; Petford, N

    2010-01-01

    Solid state nuclear track detectors are used to determine the concentration of alpha particles in the environment. The standard method for assessing exposed detectors involves 2D image analysis. However 3D imaging has the potential to provide additional information relating to angle as well as to differentiate clustered hit sequences and possibly energy of alpha particles but this could be time consuming. Here we describe a new method for rapid high-resolution 3D imaging of solid state nuclear track detectors. A 'LEXT' OLS3100 confocal laser scanning microscope (Olympus Corporation, Tokyo, Japan) was used in confocal mode to successfully obtain 3D image data on four CR-39 plastic detectors. Three-dimensional visualization and image analysis enabled characterization of track features. This method may provide a means of rapid and detailed 3D analysis of solid state nuclear track detectors.

  14. A high-order harmonic balance method for systems with distinct states

    NASA Astrophysics Data System (ADS)

    Krack, Malte; Panning-von Scheidt, Lars; Wallaschek, Jörg

    2013-10-01

    A pure frequency domain method for the computation of periodic solutions of nonlinear ordinary differential equations (ODEs) is proposed in this study. The method is particularly suitable for the analysis of systems that feature distinct states, i.e. where the ODEs involve piecewise defined functions. An event-driven scheme is used which is based on the direct calculation of the state transition time instants between these states. An analytical formulation of the governing nonlinear algebraic system of equations is developed for the case of piecewise polynomial systems. Moreover, it is shown that derivatives of the solution of up to second order can be calculated analytically, making the method especially attractive for design studies. The methodology is applied to several structural dynamical systems with conservative and dissipative nonlinearities in externally excited and autonomous configurations. Great performance and robustness of the proposed procedure was ascertained.

  15. Efficient method for computing the maximum-likelihood quantum state from measurements with additive Gaussian noise.

    PubMed

    Smolin, John A; Gambetta, Jay M; Smith, Graeme

    2012-02-17

    We provide an efficient method for computing the maximum-likelihood mixed quantum state (with density matrix ρ) given a set of measurement outcomes in a complete orthonormal operator basis subject to Gaussian noise. Our method works by first changing basis yielding a candidate density matrix μ which may have nonphysical (negative) eigenvalues, and then finding the nearest physical state under the 2-norm. Our algorithm takes at worst O(d(4)) for the basis change plus O(d(3)) for finding ρ where d is the dimension of the quantum state. In the special case where the measurement basis is strings of Pauli operators, the basis change takes only O(d(3)) as well. The workhorse of the algorithm is a new linear-time method for finding the closest probability distribution (in Euclidean distance) to a set of real numbers summing to one.

  16. Density-of-states based Monte Carlo methods for simulation of biological systems

    NASA Astrophysics Data System (ADS)

    Rathore, Nitin; Knotts, Thomas A.; de Pablo, Juan J.

    2004-03-01

    We have developed density-of-states [1] based Monte Carlo techniques for simulation of biological molecules. Two such methods are discussed. The first, Configurational Temperature Density of States (CTDOS) [2], relies on computing the density of states of a peptide system from knowledge of its configurational temperature. The reciprocal of this intrinsic temperature, computed from instantaneous configurational information of the system, is integrated to arrive at the density of states. The method shows improved efficiency and accuracy over techniques that are based on histograms of random visits to distinct energy states. The second approach, Expanded Ensemble Density of States (EXEDOS), incorporates elements from both the random walk method and the expanded ensemble formalism. It is used in this work to study mechanical deformation of model peptides. Results are presented in the form of force-extension curves and the corresponding potentials of mean force. The application of this proposed technique is further generalized to other biological systems; results will be presented for ion transport through protein channels, base stacking in nucleic acids and hybridization of DNA strands. [1]. F. Wang and D. P. Landau, Phys. Rev. Lett., 86, 2050 (2001). [2]. N. Rathore, T. A. Knotts IV and J. J. de Pablo, Biophys. J., Dec. (2003).

  17. A Review on the Computational Methods for Emotional State Estimation from the Human EEG

    PubMed Central

    Kim, Min-Ki; Kim, Miyoung; Oh, Eunmi

    2013-01-01

    A growing number of affective computing researches recently developed a computer system that can recognize an emotional state of the human user to establish affective human-computer interactions. Various measures have been used to estimate emotional states, including self-report, startle response, behavioral response, autonomic measurement, and neurophysiologic measurement. Among them, inferring emotional states from electroencephalography (EEG) has received considerable attention as EEG could directly reflect emotional states with relatively low costs and simplicity. Yet, EEG-based emotional state estimation requires well-designed computational methods to extract information from complex and noisy multichannel EEG data. In this paper, we review the computational methods that have been developed to deduct EEG indices of emotion, to extract emotion-related features, or to classify EEG signals into one of many emotional states. We also propose using sequential Bayesian inference to estimate the continuous emotional state in real time. We present current challenges for building an EEG-based emotion recognition system and suggest some future directions.   PMID:23634176

  18. Variational Methods in Design Optimization and Sensitivity Analysis for Two-Dimensional Euler Equations

    NASA Technical Reports Server (NTRS)

    Ibrahim, A. H.; Tiwari, S. N.; Smith, R. E.

    1997-01-01

    Variational methods (VM) sensitivity analysis employed to derive the costate (adjoint) equations, the transversality conditions, and the functional sensitivity derivatives. In the derivation of the sensitivity equations, the variational methods use the generalized calculus of variations, in which the variable boundary is considered as the design function. The converged solution of the state equations together with the converged solution of the costate equations are integrated along the domain boundary to uniquely determine the functional sensitivity derivatives with respect to the design function. The application of the variational methods to aerodynamic shape optimization problems is demonstrated for internal flow problems at supersonic Mach number range. The study shows, that while maintaining the accuracy of the functional sensitivity derivatives within the reasonable range for engineering prediction purposes, the variational methods show a substantial gain in computational efficiency, i.e., computer time and memory, when compared with the finite difference sensitivity analysis.

  19. Quantum wave packet method for state-to-state reactive scattering calculations on AB + CD --> ABC + D reactions.

    PubMed

    Cvitas, Marko T; Althorpe, Stuart C

    2009-04-23

    We describe a quantum wave packet method for computing the state-to-state quantum dynamics of 4-atom AB + CD --> ABC + D reactions. The approach is an extension to 4-atom reactions of a version of the reactant-product decoupling (RPD) approach, applied previously to 3-atom reactions ( J. Chem. Phys. 2001, 114 , 1601 ). The approach partitions the coordinate space of the reaction into separate reagent, strong-interaction, and product regions, using a system of artificial absorbing and reflecting potentials. It employs a partitioned version of the split-operator propagator, which is more efficient than partitioning the (exact) time-dependent Schrodinger equation. The wave packet bounces off a reflecting potential in the entrance channel, which generates a source term; this is transformed efficiently from reagent to product Jacobi coordinates by exploiting some simple angular momentum properties. The efficiency and accuracy of the method is demonstrated by numerical tests on the benchmark OH + H(2) --> H(2)O + H reaction.

  20. Iterative methods for the WLS state estimation on RISC, vector, and parallel computers

    SciTech Connect

    Nieplocha, J.; Carroll, C.C.

    1993-10-01

    We investigate the suitability and effectiveness of iterative methods for solving the weighted-least-square (WLS) state estimation problem on RISC, vector, and parallel processors. Several of the most popular iterative methods are tested and evaluated. The best performing preconditioned conjugate gradient (PCG) is very well suited for vector and parallel processing as is demonstrated for the WLS state estimation of the IEEE standard test systems. A new sparse matrix format for the gain matrix improves vector performance of the PCG algorithm and makes it competitive to the direct solver. Internal parallelism in RISC processors, used in current multiprocessor systems, can be taken advantage of in an implementation of this algorithm.

  1. Double-Ended Surface Walking Method for Pathway Building and Transition State Location of Complex Reactions.

    PubMed

    Zhang, Xiao-Jie; Shang, Cheng; Liu, Zhi-Pan

    2013-12-10

    Toward the activity prediction with large-scale computations, here a double-ended surface walking (DESW) method is developed for connecting two minima on a potential energy surface (PES) and locating the associated transition state (TS) using only the first derivatives. The method operates two images starting from the initial and the final states, respectively, to walk in a stepwise manner toward each other. The surface walking involves repeated bias potential addition and local relaxation with the constrained Broyden dimer method to correct the walking direction. We apply the method to a model PES, a large set of gas phase Baker reactions, and complex surface catalytic reactions, which demonstrates that the DESW method can establish a low energy pathway linking two minima even without iterative optimization of the pathway, from which the TS can be located readily. By comparing the efficiency of the new method with the existing methods, we show that the DESW method is much less computationally demanding and is applicable for reactions with complex PESs. We hope that the DESW method may be integrated with the PES sampling methods for automated reaction prediction.

  2. A simple method to determine bond lengths and excited state surfaces from electronic-vibrational spectra

    NASA Astrophysics Data System (ADS)

    Lee, Soo-Y.; Lai, Choy-Heng

    1990-03-01

    A fast and efficient method using the spectral moments of an electronic—vibrational spectrum is described to determine the harmonic and Morse potential fits to the excited state potential in the Franck—Condon region. Some of the drawbacks of the Franck—Condon least-squares fitting procedure are overcome by the moment method. The method is applied to some diatomics of current interest, spanning a wide range of bond length change in the electronic transition. The accuracy of the results suggests that the spectral moment method can be a replacement for the traditional and still popular Franck—Condon analysis.

  3. A Robust and Efficient Method for Steady State Patterns in Reaction-Diffusion Systems

    PubMed Central

    Lo, Wing-Cheong; Chen, Long; Wang, Ming; Nie, Qing

    2012-01-01

    An inhomogeneous steady state pattern of nonlinear reaction-diffusion equations with no-flux boundary conditions is usually computed by solving the corresponding time-dependent reaction-diffusion equations using temporal schemes. Nonlinear solvers (e.g., Newton’s method) take less CPU time in direct computation for the steady state; however, their convergence is sensitive to the initial guess, often leading to divergence or convergence to spatially homogeneous solution. Systematically numerical exploration of spatial patterns of reaction-diffusion equations under different parameter regimes requires that the numerical method be efficient and robust to initial condition or initial guess, with better likelihood of convergence to an inhomogeneous pattern. Here, a new approach that combines the advantages of temporal schemes in robustness and Newton’s method in fast convergence in solving steady states of reaction-diffusion equations is proposed. In particular, an adaptive implicit Euler with inexact solver (AIIE) method is found to be much more efficient than temporal schemes and more robust in convergence than typical nonlinear solvers (e.g., Newton’s method) in finding the inhomogeneous pattern. Application of this new approach to two reaction-diffusion equations in one, two, and three spatial dimensions, along with direct comparisons to several other existing methods, demonstrates that AIIE is a more desirable method for searching inhomogeneous spatial patterns of reaction-diffusion equations in a large parameter space. PMID:22773849

  4. A chain-of-states acceleration method for the efficient location of minimum energy paths

    SciTech Connect

    Hernández, E. R. Herrero, C. P.; Soler, J. M.

    2015-11-14

    We describe a robust and efficient chain-of-states method for computing Minimum Energy Paths (MEPs) associated to barrier-crossing events in poly-atomic systems, which we call the acceleration method. The path is parametrized in terms of a continuous variable t ∈ [0, 1] that plays the role of time. In contrast to previous chain-of-states algorithms such as the nudged elastic band or string methods, where the positions of the states in the chain are taken as variational parameters in the search for the MEP, our strategy is to formulate the problem in terms of the second derivatives of the coordinates with respect to t, i.e., the state accelerations. We show this to result in a very simple and efficient method for determining the MEP. We describe the application of the method to a series of test cases, including two low-dimensional problems and the Stone-Wales transformation in C{sub 60}.

  5. Modified Inverse First Order Reliability Method (I-FORM) for Predicting Extreme Sea States.

    SciTech Connect

    Eckert-Gallup, Aubrey Celia; Sallaberry, Cedric Jean-Marie; Dallman, Ann Renee; Neary, Vincent Sinclair

    2014-09-01

    Environmental contours describing extreme sea states are generated as the input for numerical or physical model simulation s as a part of the stand ard current practice for designing marine structure s to survive extreme sea states. Such environmental contours are characterized by combinations of significant wave height ( ) and energy period ( ) values calculated for a given recurrence interval using a set of data based on hindcast simulations or buoy observations over a sufficient period of record. The use of the inverse first - order reliability method (IFORM) i s standard design practice for generating environmental contours. In this paper, the traditional appli cation of the IFORM to generating environmental contours representing extreme sea states is described in detail and its merits and drawbacks are assessed. The application of additional methods for analyzing sea state data including the use of principal component analysis (PCA) to create an uncorrelated representation of the data under consideration is proposed. A reexamination of the components of the IFORM application to the problem at hand including the use of new distribution fitting techniques are shown to contribute to the development of more accurate a nd reasonable representations of extreme sea states for use in survivability analysis for marine struc tures. Keywords: In verse FORM, Principal Component Analysis , Environmental Contours, Extreme Sea State Characteri zation, Wave Energy Converters

  6. New Methods for Applying Statistical State Dynamics to Problems in Atmospheric Turbulence

    NASA Astrophysics Data System (ADS)

    Farrell, B.; Ioannou, P. J.

    2015-12-01

    Adopting the perspective of statistical state dynamics (SSD) has led to a number of recent advances inunderstanding and simulating atmospheric turbulence at both boundary layer and planetary scale. Traditionally, realizations have been used to study turbulence and if a statistical quantity was needed it was obtained by averaging. However, it is now becomimg more widely appreciated that there are important advantages to studying the statistical state dynamics (SSD) directly. In turbulent systems statistical quantities are often the most useful and the advantage of obtaining these quantities directly as state variables is obvious. Moreover, quantities such as the probability density function (pdf) are often difficult to obtain accurately by sampling state trajectories. In the event that the pdf is itself time dependent or even chaotic, as is the case in the turbulence of the planetary boundary layer, the pdf can only be obtained as a state variable. However, perhaps the greatest advantage of the SSD approach is that it reveals directly the essential cooperative mechanisms of interaction among spatial and temporal scales that underly the turbulent state. In order to exploit these advantages of the SSD approach to geophysical turbulence, new analytical and computational methods are being developed. Example problems in atmospheric turbulence will be presented in which these new SSD analysis and computational methods are used.

  7. State-To Spectroscopy and Dynamics of Ions and Neutrals by Photoionization and Photoelectron Methods

    NASA Astrophysics Data System (ADS)

    Ng, Cheuk-Yiu

    2014-06-01

    Recent advances in high-resolution photoionization, photoelectron, and photodissociation studies based on single-photon vacuum ultraviolet (VUV) and two-color infrared (IR)-VUV, visible (VIS)-ultraviolet (UV), and VUV-VUV laser excitations are illustrated with selected examples. We show that VUV laser photoionization coupled with velocity-map-imaging (VMI)-threshold photoelectron (VMI-TPE) detection can achieve comparable energy resolutions, but higher detection sensitivities than those observed in VUV laser pulsed field ionization-photoelectron (PFI-PE) measurements. For molecules with known intermediate states, IR-VUV and VIS-UV excitation schemes are highly sensitive for rovibronically selected and resolved PFI-PE studies. The successful applications of the VUV-PFI-PE, VUV-VMI-TPE and VIS-UV-PFI-PE methods to state-resolved and state-to-state photoelectron studies of transient radicals and transitional metal-containing molecules are highlighted. The most recently established VUV-VUV pump-probe time-slice VMI-photoion method is shown to be promising for state-to-state photodissociation studies of small molecules relevant to planetary atmospheres and for the fundamental understanding of photodissociation dynamics.

  8. First through Eighth Grade Retention Rates for All 50 States: A New Method and Initial Results

    PubMed Central

    Warren, John Robert; Saliba, Jim

    2013-01-01

    How many students repeat a grade each year? How do retention rates vary across states and over time? Despite extensive research on the predictors and consequences of grade retention, there is no systematic way to quantify state-level retention rates; even national estimates rely on imperfect proxy measures. We present a conceptually simple method—based on publicly available data that are routinely collected each year—that describes retention rates at the state and national levels. After describing and validating this method, we employ it to report first through eighth grade public school retention rates for 2002–003 through 2008–09 for the entire country and for each state. PMID:23794747

  9. Teaching Methods, the Herbartian Revolution and Douglas Clay Ridgley at Illinois State Normal University

    ERIC Educational Resources Information Center

    Miller, E. Joan

    2003-01-01

    Teaching methods in the 1880s and 1890s were influenced by the energies and publications of the Herbartians from Illinois State Normal University. Memorization was replaced by inductive questioning, field trips and the use of visual aids. Four men and one woman were followed by Douglas Clay Ridgley who built up the geography major and made tools…

  10. 46 CFR 356.7 - Methods of establishing ownership by United States Citizens.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 46 Shipping 8 2011-10-01 2011-10-01 false Methods of establishing ownership by United States Citizens. 356.7 Section 356.7 Shipping MARITIME ADMINISTRATION, DEPARTMENT OF TRANSPORTATION MISCELLANEOUS REQUIREMENTS FOR VESSELS OF 100 FEET OR GREATER IN REGISTERED LENGTH TO OBTAIN A FISHERY ENDORSEMENT TO...

  11. 46 CFR 356.7 - Methods of establishing ownership by United States Citizens.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 46 Shipping 8 2013-10-01 2013-10-01 false Methods of establishing ownership by United States Citizens. 356.7 Section 356.7 Shipping MARITIME ADMINISTRATION, DEPARTMENT OF TRANSPORTATION MISCELLANEOUS REQUIREMENTS FOR VESSELS OF 100 FEET OR GREATER IN REGISTERED LENGTH TO OBTAIN A FISHERY ENDORSEMENT TO...

  12. 46 CFR 356.7 - Methods of establishing ownership by United States Citizens.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 46 Shipping 8 2010-10-01 2010-10-01 false Methods of establishing ownership by United States Citizens. 356.7 Section 356.7 Shipping MARITIME ADMINISTRATION, DEPARTMENT OF TRANSPORTATION MISCELLANEOUS REQUIREMENTS FOR VESSELS OF 100 FEET OR GREATER IN REGISTERED LENGTH TO OBTAIN A FISHERY ENDORSEMENT TO...

  13. 46 CFR 356.7 - Methods of establishing ownership by United States Citizens.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 46 Shipping 8 2012-10-01 2012-10-01 false Methods of establishing ownership by United States Citizens. 356.7 Section 356.7 Shipping MARITIME ADMINISTRATION, DEPARTMENT OF TRANSPORTATION MISCELLANEOUS REQUIREMENTS FOR VESSELS OF 100 FEET OR GREATER IN REGISTERED LENGTH TO OBTAIN A FISHERY ENDORSEMENT TO...

  14. 46 CFR 356.7 - Methods of establishing ownership by United States Citizens.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 46 Shipping 8 2014-10-01 2014-10-01 false Methods of establishing ownership by United States Citizens. 356.7 Section 356.7 Shipping MARITIME ADMINISTRATION, DEPARTMENT OF TRANSPORTATION MISCELLANEOUS REQUIREMENTS FOR VESSELS OF 100 FEET OR GREATER IN REGISTERED LENGTH TO OBTAIN A FISHERY ENDORSEMENT TO...

  15. Generalization of the cavity method for adiabatic evolution of Gibbs states

    NASA Astrophysics Data System (ADS)

    Zdeborová, Lenka; Krzakala, Florent

    2010-06-01

    Mean-field glassy systems have a complicated energy landscape and an enormous number of different Gibbs states. In this paper, we introduce a generalization of the cavity method in order to describe the adiabatic evolution of these glassy Gibbs states as an external parameter, such as the temperature, is tuned. We give a general derivation of the method and describe in details the solution of the resulting equations for the fully connected p -spin model, the XOR-satisfiability (SAT) problem and the antiferromagnetic Potts glass (coloring problem). As direct results of the states following method we present a study of very slow Monte Carlo annealings, the demonstration of the presence of temperature chaos in these systems and the identification of an easy/hard transition for simulated annealing in constraint optimization problems. We also discuss the relation between our approach and the Franz-Parisi potential, as well as with the reconstruction problem on trees in computer science. A mapping between the states following method and the physics on the Nishimori line is also presented.

  16. Teaching the Properties of Chromium's Oxidation States with a Case Study Method

    ERIC Educational Resources Information Center

    Ozdilek, Zehra

    2015-01-01

    The purpose of this study was to investigate how a mixed-method case study affects pre-service science teachers' awareness of hexavalent chromium pollution and content knowledge about the properties of chromium's different oxidation states. The study was conducted in Turkey with 55 sophomores during the fall semester of 2013-2014. The…

  17. A two-layer approach to the coupled coherent states method

    NASA Astrophysics Data System (ADS)

    Green, James A.; Grigolo, Adriano; Ronto, Miklos; Shalashilin, Dmitrii V.

    2016-01-01

    In this paper, a two-layer scheme is outlined for the coupled coherent states (CCS) method, dubbed two-layer CCS (2L-CCS). The theoretical framework is motivated by that of the multiconfigurational Ehrenfest method, where different dynamical descriptions are used for different subsystems of a quantum mechanical system. This leads to a flexible representation of the wavefunction, making the method particularly suited to the study of composite systems. It was tested on a 20-dimensional asymmetric system-bath tunnelling problem, with results compared to a benchmark calculation, as well as existing CCS, matching-pursuit/split-operator Fourier transform, and configuration interaction expansion methods. The two-layer method was found to lead to improved short and long term propagation over standard CCS, alongside improved numerical efficiency and parallel scalability. These promising results provide impetus for future development of the method for on-the-fly direct dynamics calculations.

  18. A new method for deriving steady-state rate equations suitable for manual or computer use.

    PubMed Central

    Indge, K J; Childs, R E

    1976-01-01

    A schematic method for the derivation of steady-state enzyme rate equations by using the Wang algebra is described. The method is simple, easy to learn and offers a substantial decrease in analytical effort over previously published algorithms. Being essentially an algebraic procedure the method can be readily computerized. Computer programs in BASIC and ALGOL languages have been deposited as Supplementary Publication SUP 50065 (19 pages) at the British Library (Lending Division), Boston Spa, Wetherby, W. Yorkshire LS23 7BQ, U.K., from whom copies can be obtained on the terms indicated in Biochem. J. (1976). 153, 5. PMID:949319

  19. Dry fracture method for simultaneous measurement of in-situ stress state and material properties

    SciTech Connect

    Serata, S.; Oka, S.; Kikuchi, S.

    1996-04-01

    Based on the dry fracture principle, a computerized borehole probe has been developed to measure stress state and material properties, simultaneously. The probe is designed to obtain a series of measurements in a continuing sequence along a borehole length, without any interruptive measures, such as resetting packers, taking indentation of borehole wall, overcoming, etc. The new dry fracture probe for the single fracture method is designed to overcome the difficulties posed by its ancestor which was based on the double fracture method. The accuracy of the single fracture method is confirmed by a close agreement with the theory, FE modeling and laboratory testing.

  20. Understanding the finite state projection and related methods for solving the chemical master equation.

    PubMed

    Dinh, Khanh N; Sidje, Roger B

    2016-01-01

    The finite state projection (FSP) method has enabled us to solve the chemical master equation of some biological models that were considered out of reach not long ago. Since the original FSP method, much effort has gone into transforming it into an adaptive time-stepping algorithm as well as studying its accuracy. Some of the improvements include the multiple time interval FSP, the sliding windows, and most notably the Krylov-FSP approach. Our goal in this tutorial is to give the reader an overview of the current methods that build on the FSP. PMID:27176781

  1. ON THE PIECEWISE PARABOLIC METHOD FOR COMPRESSIBLE FLOW WITH STELLAR EQUATIONS OF STATE

    SciTech Connect

    Zingale, Michael; Katz, Max P.

    2015-02-01

    The piecewise parabolic method and related schemes are widely used to model stellar flows. Several different methods for extending the validity of these methods to a general equation of state (EOS) have been proposed over time, but direct comparisons among one-another and exact solutions with stellar EOSs are not widely available. We introduce some simple test problems with exact solutions run with a popular stellar EOS and test how two existing codes with different approaches to incorporating general gases perform. The source code for generating the exact solutions is made available.

  2. Understanding the finite state projection and related methods for solving the chemical master equation

    NASA Astrophysics Data System (ADS)

    Dinh, Khanh N.; Sidje, Roger B.

    2016-06-01

    The finite state projection (FSP) method has enabled us to solve the chemical master equation of some biological models that were considered out of reach not long ago. Since the original FSP method, much effort has gone into transforming it into an adaptive time-stepping algorithm as well as studying its accuracy. Some of the improvements include the multiple time interval FSP, the sliding windows, and most notably the Krylov-FSP approach. Our goal in this tutorial is to give the reader an overview of the current methods that build on the FSP.

  3. Understanding the finite state projection and related methods for solving the chemical master equation.

    PubMed

    Dinh, Khanh N; Sidje, Roger B

    2016-05-13

    The finite state projection (FSP) method has enabled us to solve the chemical master equation of some biological models that were considered out of reach not long ago. Since the original FSP method, much effort has gone into transforming it into an adaptive time-stepping algorithm as well as studying its accuracy. Some of the improvements include the multiple time interval FSP, the sliding windows, and most notably the Krylov-FSP approach. Our goal in this tutorial is to give the reader an overview of the current methods that build on the FSP.

  4. Data Processing And Machine Learning Methods For Multi-Modal Operator State Classification Systems

    NASA Technical Reports Server (NTRS)

    Hearn, Tristan A.

    2015-01-01

    This document is intended as an introduction to a set of common signal processing learning methods that may be used in the software portion of a functional crew state monitoring system. This includes overviews of both the theory of the methods involved, as well as examples of implementation. Practical considerations are discussed for implementing modular, flexible, and scalable processing and classification software for a multi-modal, multi-channel monitoring system. Example source code is also given for all of the discussed processing and classification methods.

  5. Analysis of the Trajectory Surface Hopping Method from the Markov State Model Perspective

    NASA Astrophysics Data System (ADS)

    Akimov, Alexey V.; Trivedi, Dhara; Wang, Linjun; Prezhdo, Oleg V.

    2015-09-01

    We analyze the applicability of the seminal fewest switches surface hopping (FSSH) method of Tully to modeling quantum transitions between electronic states that are not coupled directly, in the processes such as Auger recombination. We address the known deficiency of the method to describe such transitions by introducing an alternative definition for the surface hopping probabilities, as derived from the Markov state model perspective. We show that the resulting transition probabilities simplify to the quantum state populations derived from the time-dependent Schrödinger equation, reducing to the rapidly switching surface hopping approach of Tully and Preston. The resulting surface hopping scheme is simple and appeals to the fundamentals of quantum mechanics. The computational approach is similar to the FSSH method of Tully, yet it leads to a notably different performance. We demonstrate that the method is particularly accurate when applied to superexchange modeling. We further show improved accuracy of the method, when applied to one of the standard test problems. Finally, we adapt the derived scheme to atomistic simulation, combine it with the time-domain density functional theory, and show that it provides the Auger energy transfer timescales which are in good agreement with experiment, significantly improving upon other considered techniques.

  6. State-space-split method for some generalized Fokker-Planck-Kolmogorov equations in high dimensions.

    PubMed

    Er, Guo-Kang; Iu, Vai Pan

    2012-06-01

    The state-space-split method for solving the Fokker-Planck-Kolmogorov equations in high dimensions is extended to solving the generalized Fokker-Planck-Kolmogorov equations in high dimensions for stochastic dynamical systems with a polynomial type of nonlinearity and excited by Poissonian white noise. The probabilistic solution of the motion of the stretched Euler-Bernoulli beam with cubic nonlinearity and excited by uniformly distributed Poissonian white noise is analyzed with the presented solution procedure. The numerical analysis shows that the results obtained with the state-space-split method together with the exponential polynomial closure method are close to those obtained with the Monte Carlo simulation when the relative value of the basic system relaxation time and the mean arrival time of the Poissonian impulse is in some limited range.

  7. A novel state of health estimation method of Li-ion battery using group method of data handling

    NASA Astrophysics Data System (ADS)

    Wu, Ji; Wang, Yujie; Zhang, Xu; Chen, Zonghai

    2016-09-01

    In this paper, the control theory is applied to assist the estimation of state of health (SoH) which is a key parameter to battery management. Battery can be treated as a system, and the internal state, e.g. SoH, can be observed through certain system output data. Based on the philosophy of human health and athletic ability estimation, variables from a specific process, which is a constant current charge subprocess, are obtained to depict battery SoH. These variables are selected according to the differential geometric analysis of battery terminal voltage curves. Moreover, the relationship between the differential geometric properties and battery SoH is modelled by the group method of data handling (GMDH) polynomial neural network. Thus, battery SoH can be estimated by GMDH with inputs of voltage curve properties. Experiments have been conducted on different types of Li-ion battery, and the results show that the proposed method is valid for SoH estimation.

  8. [Comparative evaluation of different methods for normalizing heat state of persons exposed to cold water].

    PubMed

    Losik, T K; Afanas'eva, R F

    2004-01-01

    Decrease of deep body temperature in humans due to exposure to cold water continues after the exposure ends and carries major danger for human health and life. The article covers data characterizing human heat state parameters after rejection of cold (10 +/- 1 degree C) water environment. This rejection was proved to take place in more severely decreased "core" and "capsule" temperature vs that in air environment. Studies of heat state in 38 volunteers practicing winter swimming demonstrated comparative evaluation of various heating methods among which the most effective are immersion into warm (38 degrees C) water with simultaneous hydromassage and being in sauna at air temperature of 65 +/- 5 degrees C.

  9. Orthoclinostatic test as one of the methods for evaluating the human functional state

    NASA Technical Reports Server (NTRS)

    Doskin, V. A.; Gissen, L. D.; Bomshteyn, O. Z.; Merkin, E. N.; Sarychev, S. B.

    1980-01-01

    The possible use of different methods to evaluate the autonomic regulation in hygienic studies were examined. The simplest and most objective tests were selected. It is shown that the use of the optimized standards not only makes it possible to detect earlier unfavorables shifts, but also permits a quantitative characterization of the degree of impairment in the state of the organism. Precise interpretation of the observed shifts is possible. Results indicate that the standards can serve as one of the criteria for evaluating the state and can be widely used in hygienic practice.

  10. Low-lying electronic states of CuN calculated by MRCI method

    NASA Astrophysics Data System (ADS)

    Zhang, Shu-Dong; Liu, Chao

    2016-10-01

    The high accuracy ab initio calculation method of multi-reference configuration interaction (MRCI) is used to compute the low-lying eight electronic states of CuN. The potential energy curves (PECs) of the X3Σ-, 13Π, 23Σ-, 13Δ, 11Δ, 11Σ-, 11Π, and 5Σ- in a range of R = 0.1 nm-0.5 nm are obtained and they are goodly asymptotes to the Cu(2Sg) + N(4Su) and Cu(2Sg) + N(2Du) dissociation limits. All the possible vibrational levels, rotational constants, and spectral constants for the six bound states of X3Σ-, 13Π, 23Σ-, 11Δ, 11Σ-, and 11Π are obtained by solving the radial Schrödinger equation of nuclear motion with the Le Roy provided Level8.0 program. Also the transition dipole moments from the ground state X3Σ- to the excited states 13Π and 23Σ- are calculated and the result indicates that the 23Σ--X3Σ- transition has a much higher transition dipole moment than the 13Π-X3Σ- transition even though the 13Π state is much lower in energy than the 23Σ- state.

  11. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties

    PubMed Central

    2016-01-01

    The semiempirical orthogonalization-corrected OMx methods (OM1, OM2, and OM3) go beyond the standard MNDO model by including additional interactions in the electronic structure calculation. When augmented with empirical dispersion corrections, the resulting OMx-Dn approaches offer a fast and robust treatment of noncovalent interactions. Here we evaluate the performance of the OMx and OMx-Dn methods for a variety of ground-state properties using a large and diverse collection of benchmark sets from the literature, with a total of 13035 original and derived reference data. Extensive comparisons are made with the results from established semiempirical methods (MNDO, AM1, PM3, PM6, and PM7) that also use the NDDO (neglect of diatomic differential overlap) integral approximation. Statistical evaluations show that the OMx and OMx-Dn methods outperform the other methods for most of the benchmark sets. PMID:26771261

  12. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties.

    PubMed

    Dral, Pavlo O; Wu, Xin; Spörkel, Lasse; Koslowski, Axel; Thiel, Walter

    2016-03-01

    The semiempirical orthogonalization-corrected OMx methods (OM1, OM2, and OM3) go beyond the standard MNDO model by including additional interactions in the electronic structure calculation. When augmented with empirical dispersion corrections, the resulting OMx-Dn approaches offer a fast and robust treatment of noncovalent interactions. Here we evaluate the performance of the OMx and OMx-Dn methods for a variety of ground-state properties using a large and diverse collection of benchmark sets from the literature, with a total of 13035 original and derived reference data. Extensive comparisons are made with the results from established semiempirical methods (MNDO, AM1, PM3, PM6, and PM7) that also use the NDDO (neglect of diatomic differential overlap) integral approximation. Statistical evaluations show that the OMx and OMx-Dn methods outperform the other methods for most of the benchmark sets. PMID:26771261

  13. Tree Tensor Network State with Variable Tensor Order: An Efficient Multireference Method for Strongly Correlated Systems.

    PubMed

    Murg, V; Verstraete, F; Schneider, R; Nagy, P R; Legeza, Ö

    2015-03-10

    We study the tree-tensor-network-state (TTNS) method with variable tensor orders for quantum chemistry. TTNS is a variational method to efficiently approximate complete active space (CAS) configuration interaction (CI) wave functions in a tensor product form. TTNS can be considered as a higher order generalization of the matrix product state (MPS) method. The MPS wave function is formulated as products of matrices in a multiparticle basis spanning a truncated Hilbert space of the original CAS-CI problem. These matrices belong to active orbitals organized in a one-dimensional array, while tensors in TTNS are defined upon a tree-like arrangement of the same orbitals. The tree-structure is advantageous since the distance between two arbitrary orbitals in the tree scales only logarithmically with the number of orbitals N, whereas the scaling is linear in the MPS array. It is found to be beneficial from the computational costs point of view to keep strongly correlated orbitals in close vicinity in both arrangements; therefore, the TTNS ansatz is better suited for multireference problems with numerous highly correlated orbitals. To exploit the advantages of TTNS a novel algorithm is designed to optimize the tree tensor network topology based on quantum information theory and entanglement. The superior performance of the TTNS method is illustrated on the ionic-neutral avoided crossing of LiF. It is also shown that the avoided crossing of LiF can be localized using only ground state properties, namely one-orbital entanglement.

  14. A new method of modeling and state of charge estimation of the battery

    NASA Astrophysics Data System (ADS)

    Liu, Congzhi; Liu, Weiqun; Wang, Lingyan; Hu, Guangdi; Ma, Luping; Ren, Bingyu

    2016-07-01

    Accurately estimating the State of Charge (SOC) of the battery is the basis of Battery Management System (BMS). This paper has introduced a new modeling and state estimation method for the lithium battery system, which utilizes the fractional order theories. Firstly, a fractional order model based on the PNGV (Partnership for a New Generation of Vehicle) model is proposed after analyzing the impedance characteristics of the lithium battery and compared with the integer order model. With the observability of the discrete non-linear model of the battery confirmed, the method of the state observer based on the extended fractional Kalman filter (EFKF) and the least square identification method of battery parameters are studied. Then, it has been applied successfully to estimate the battery SOC using the measured battery current and voltage. Finally, a standard HPPC (Hybrid Pulse Power Characteristic) test is used for parameter identification and several experimental validations are investigated on a ternary manganese-nickel-cobalt lithium battery pack with a nominal capacity of 24 Ah which consists of ten Sony commercial cells (US18650GR G7) in parallels. The results demonstrate the effectiveness of the fractional order model and the estimation method.

  15. Comparison of radon diffusion coefficients measured by transient-diffusion and steady-state laboratory methods

    SciTech Connect

    Kalwarf, D.R.; Nielson, K.K.; Rich, D.C.; Rogers, V.C.

    1982-11-01

    A method was developed and used to determine radon diffusion coefficients in compacted soils by transient-diffusion measurements. A relative standard deviation of 12% was observed in repeated measurements with a dry soil by the transient-diffusion method, and a 40% uncertainty was determined for moistures exceeding 50% of saturation. Excellent agreement was also obtained between values of the diffusion coefficient for radon in air, as measured by the transient-diffusion method, and those in the published literature. Good agreement was also obtained with diffusion coefficients measured by a steady-state method on the same soils. The agreement was best at low moistures, averaging less than ten percent difference, but differences of up to a factor of two were observed at high moistures. The comparison of the transient-diffusion and steady-state methods at low moistures provides an excellent verification of the theoretical validity and technical accuracy of these approaches, which are based on completely independent experimental conditions, measurement methods and mathematical interpretations.

  16. Polarization state demodulation of channeled imaging spectropolarimeter by phase rearrangement calibration method

    NASA Astrophysics Data System (ADS)

    Li, Qiwei; Zhang, Chunmin; Yan, Tingyu; Wei, Yutong

    2016-11-01

    The basic principle of channeled Fourier-transform imaging spectropolarimeter (CFTISP) is outlined. The two mainstream techniques existing for performing polarization state demodulation are analyzed, which show uncertainty that may not be suitable for CFTISP based on lateral shear interferometer. A modified demodulation method for Stokes parameters is described. The method separate the phase of the sign and the high-order retarders' retardations from the total phase acquired from the fast Fourier transform of the interferogram, which will not cause the amplitude error from the reference beam. Furthermore, the retardations and the residual phase error in each band introduced by instrument can be seen directly in this method. The effectiveness of this method is experimentally demonstrated with four known input states of polarization, and the results are satisfactory. The RMS error of each Stokes parameters is also presented, which demonstrates that the low spectral signal-to-noise ratio can increase the RMS error by nearly a factor of 2-5 for the individual Stokes parameters. The comparison of reconstructed results by four methods further demonstrates the effectiveness of the proposed method.

  17. Final state interactions and the transverse structure of the pion using non-perturbative eikonal methods

    SciTech Connect

    Gamberg, Leonard; Schlegel, Marc

    2010-01-18

    In the factorized picture of semi-inclusive hadronic processes the naive time reversal-odd parton distributions exist by virtue of the gauge link which renders it color gauge invariant. The link characterizes the dynamical effect of initial/final-state interactions of the active parton due soft gluon exchanges with the target remnant. Though these interactions are non-perturbative, studies of final-state interaction have been approximated by perturbative one-gluon approximation in Abelian models. We include higher-order contributions by applying non-perturbative eikonal methods incorporating color degrees of freedom in a calculation of the Boer-Mulders function of the pion. Lastly, using this framework we explore under what conditions the Boer Mulders function can be described in terms of factorization of final state interactions and a spatial distribution in impact parameter space.

  18. Lifetime measurement of 2+- state in 74Zn by recoil-distance Doppler-shift method

    NASA Astrophysics Data System (ADS)

    Niikura, M.; Mouginot, B.; Azaiez, F.; Franchoo, S.; Matea, I.; Stefan, I.; Verney, D.; Assie, M.; Bednarczyk, P.; Borcea, C.; Burger, A.; Burgunder, G.; Buta, A.; Cáceres, L.; Cléement, E.; Coquard, L.; de Angelis, G.; de France, G.; de Oliveira Santos, F.; Dewald, A.; Dijon, A.; Dombradi, Z.; Fiori, E.; Fransen, C.; Friessner, G.; Gaudefroy, L.; Georgiev, G.; Grévy, S.; Hackstein, M.; Harakeh, M. N.; Ibrahim, F.; Kamalou, O.; Kmiecik, M.; Lozeva, R.; Maj, A.; Mihai, C.; Möller, O.; Myalski, S.; Negoita, F.; Pantelica, D.; Perrot, L.; Pissulla, Th.; Rotaru, F.; Rother, W.; Scarpaci, J. A.; Stodel, C.; Thomas, J. C.; Ujic, P.

    2013-09-01

    We have performed the first direct lifetime measurement of the 2+- state in 74Zn. The neutron-rich 74Zn beam was produced by in-flight fragmentation of 76Ge at the Grand Accélérateur National d'Ions Lourds and separated with the LISE spectrometer. The lifetime of the 2+- state was measured by the recoil-distance Doppler-shift method with the Cologne plunger device combined with the EXOGAM detectors. The lifetime of the 2+- state in 74Zn was determined to be 27.0(24) ps, which corresponds to a reduced transition probability B(E2; 2+- -> 0+) = 370(33) e2fm4.

  19. New method for studying steady states in quantum impurity problems: the interacting resonant level model.

    PubMed

    Doyon, Benjamin

    2007-08-17

    We develop a new perturbative method for studying any steady states of quantum impurities, in or out of equilibrium. We show that steady-state averages are completely fixed by basic properties of the steady-state (Hershfield's) density matrix along with dynamical "impurity conditions." This gives the full perturbative expansion without Feynman diagrams (matrix products instead are used), and "resums" into an equilibrium average that may lend itself to numerical procedures. We calculate the universal current in the interacting resonant level model (IRLM) at finite bias V to first order in Coulomb repulsion U for all V and temperatures. We find that the bias, like the temperature, cuts off low-energy processes. In the IRLM, this implies a power-law decay of the current at large V (also recently observed by Boulat and Saleur at some finite value of U).

  20. Method of Enhancing On-Board State Estimation Using Communication Signals

    NASA Technical Reports Server (NTRS)

    Anzalone, Evan J. (Inventor); Chuang, Jason C. H. (Inventor)

    2015-01-01

    A method of enhancing on-board state estimation for a spacecraft utilizes a network of assets to include planetary-based assets and space-based assets. Communication signals transmitted from each of the assets into space are defined by a common protocol. Data is embedded in each communication signal transmitted by the assets. The data includes a time-of-transmission for a corresponding one of the communication signals and a position of a corresponding one of the assets at the time-of-transmission. A spacecraft is equipped to receive the communication signals, has a clock synchronized to the space-wide time reference frame, and has a processor programmed to generate state estimates of the spacecraft. Using its processor, the spacecraft determines a one-dimensional range from itself to at least one of the assets and then updates its state estimates using each one-dimensional range.

  1. Modelling SF-6D health state preference data using a nonparametric Bayesian method.

    PubMed

    Kharroubi, Samer A; Brazier, John E; Roberts, Jennifer; O'Hagan, Anthony

    2007-05-01

    This paper reports on the findings from applying a new approach to modelling health state valuation data. The approach applies a nonparametric model to estimate SF-6D health state utility values using Bayesian methods. The data set is the UK SF-6D valuation study where a sample of 249 states defined by the SF-6D (a derivative of the SF-36) was valued by a representative sample of the UK general population using standard gamble. The paper presents the results from applying the nonparametric model and comparing it to the original model estimated using a conventional parametric random effects model. The two models are compared theoretically and in terms of empirical performance. The paper discusses the implications of these results for future applications of the SF-6D and further work in this field. PMID:17069909

  2. Final state interactions and the transverse structure of the pion using non-perturbative eikonal methods

    DOE PAGES

    Gamberg, Leonard; Schlegel, Marc

    2010-01-18

    In the factorized picture of semi-inclusive hadronic processes the naive time reversal-odd parton distributions exist by virtue of the gauge link which renders it color gauge invariant. The link characterizes the dynamical effect of initial/final-state interactions of the active parton due soft gluon exchanges with the target remnant. Though these interactions are non-perturbative, studies of final-state interaction have been approximated by perturbative one-gluon approximation in Abelian models. We include higher-order contributions by applying non-perturbative eikonal methods incorporating color degrees of freedom in a calculation of the Boer-Mulders function of the pion. Lastly, using this framework we explore under what conditionsmore » the Boer Mulders function can be described in terms of factorization of final state interactions and a spatial distribution in impact parameter space.« less

  3. Recommended methods for range-wide monitoring of prairie dogs in the United States

    USGS Publications Warehouse

    McDonald, Lyman L.; Stanley, Thomas R.; Otis, David L.; Biggins, Dean E.; Stevens, Patricia D.; Koprowski, John L.; Ballard, Warren

    2011-01-01

    One of the greatest challenges for conserving grassland, prairie scrub, and shrub-steppe ecosystems is maintaining prairie dog populations across the landscape. Of the four species of prairie dogs found in the United States, the Utah prairie dog (Cynomys parvidens) is listed under the Endangered Species Act (ESA) as threatened, the Gunnison's prairie dog (C. gunnisoni) is a candidate for listing in a portion of its range, and the black-tailed prairie dog (C. ludovicianus) and white-tailed prairie dog (C. leucurus) have each been petitioned for listing at least once in recent history. Although the U.S. Fish and Wildlife Service (USFWS) determined listing is not warranted for either the black-tailed prairie dog or white-tailed prairie dog, the petitions and associated reviews demonstrated the need for the States to monitor and manage for self-sustaining populations. In response to these findings, a multi-State conservation effort was initiated for the nonlisted species which included the following proposed actions: (1) completing an assessment of each prairie dog species in each State, (2) developing a range-wide monitoring protocol for each species using a statistically valid sampling procedure that would allow comparable analyses across States, and (3) monitoring prairie dog status every 3-5 years depending upon the species. To date, each State has completed an assessment and currently is monitoring prairie dog status; however, for some species, the inconsistency in survey methodology has made it difficult to compare data year-to-year or State-to-State. At the Prairie Dog Conservation Team meeting held in November 2008, there was discussion regarding the use of different methods to survey prairie dogs. A recommendation from this meeting was to convene a panel in a workshop-type forum and have the panel review the different methods being used and provide recommendations for range-wide monitoring protocols for each species of prairie dog. Consequently, the Western

  4. Decoherence suppression for three-qubit W-like state using weak measurement and iteration method

    NASA Astrophysics Data System (ADS)

    Yang, Guang; Lian, Bao-Wang; Nie, Min

    2016-08-01

    Multi-qubit entanglement states are the key resources for various multipartite quantum communication tasks. For a class of generalized three-qubit quantum entanglement, W-like state, we demonstrate that the weak measurement and the reversal measurement are capable of suppressing the amplitude damping decoherence by reducing the initial damping factor into a smaller equivalent damping factor. Furthermore, we propose an iteration method in the weak measurement and the reversal measurement to enhance the success probability of the total measurements. Finally, we discuss how the number of the iterations influences the overall effect of decoherence suppression, and find that the “half iteration” method is a better option that has more practical value. Project supported by the National Natural Science Foundation of China (Grant No. 61172071), the International Scientific Cooperation Program of Shaanxi Province, China (Grant No. 2015KW-013), and the Scientific Research Program Funded by Shaanxi Provincial Education Department, China (Grant No. 16JK1711).

  5. The bridge permeameter; An alternative method for single-phase, steady-state permeability measurements

    SciTech Connect

    Graf, D.C.; Warpinski, N.R.

    1994-03-01

    Laboratory measurements of single-phase, steady-state permeability of porous rock are important for a number of different applications. The oil and gas industry uses permeability data as a key indicator of the producability of a hydrocarbon reservoir; effective containment of large volumes of oil in underground salt caverns is directly dependent upon the permeability of the adjacent cavern walls; and safe, long term underground isolation of radioactive and hazardous waste is contingent upon the flow and transport characteristics of the surrounding geologic formations. An alternative method for measuring single-phase, steady-state permeability of porous rock is presented. The use of troublesome and expensive mass flow meters is eliminated and replaced with a bridge configuration of flow resistors. Permeability values can be determined directly from differential pressures across the bridge network, resulting in potentially significant cost savings and simplification for conducting these types of measurements. Results from the bridge permeameter are compared with results obtained using conventional methods.

  6. Enhancing adaptive sparse grid approximations and improving refinement strategies using adjoint-based a posteriori error estimates

    SciTech Connect

    Jakeman, J.D. Wildey, T.

    2015-01-01

    In this paper we present an algorithm for adaptive sparse grid approximations of quantities of interest computed from discretized partial differential equations. We use adjoint-based a posteriori error estimates of the physical discretization error and the interpolation error in the sparse grid to enhance the sparse grid approximation and to drive adaptivity of the sparse grid. Utilizing these error estimates provides significantly more accurate functional values for random samples of the sparse grid approximation. We also demonstrate that alternative refinement strategies based upon a posteriori error estimates can lead to further increases in accuracy in the approximation over traditional hierarchical surplus based strategies. Throughout this paper we also provide and test a framework for balancing the physical discretization error with the stochastic interpolation error of the enhanced sparse grid approximation.

  7. Enhancing adaptive sparse grid approximations and improving refinement strategies using adjoint-based a posteriori error estimates

    DOE PAGES

    Jakeman, J. D.; Wildey, T.

    2015-01-01

    In this paper we present an algorithm for adaptive sparse grid approximations of quantities of interest computed from discretized partial differential equations. We use adjoint-based a posteriori error estimates of the interpolation error in the sparse grid to enhance the sparse grid approximation and to drive adaptivity. We show that utilizing these error estimates provides significantly more accurate functional values for random samples of the sparse grid approximation. We also demonstrate that alternative refinement strategies based upon a posteriori error estimates can lead to further increases in accuracy in the approximation over traditional hierarchical surplus based strategies. Throughout this papermore » we also provide and test a framework for balancing the physical discretization error with the stochastic interpolation error of the enhanced sparse grid approximation.« less

  8. Enhancing adaptive sparse grid approximations and improving refinement strategies using adjoint-based a posteriori error estimates

    SciTech Connect

    Jakeman, J. D.; Wildey, T.

    2015-01-01

    In this paper we present an algorithm for adaptive sparse grid approximations of quantities of interest computed from discretized partial differential equations. We use adjoint-based a posteriori error estimates of the interpolation error in the sparse grid to enhance the sparse grid approximation and to drive adaptivity. We show that utilizing these error estimates provides significantly more accurate functional values for random samples of the sparse grid approximation. We also demonstrate that alternative refinement strategies based upon a posteriori error estimates can lead to further increases in accuracy in the approximation over traditional hierarchical surplus based strategies. Throughout this paper we also provide and test a framework for balancing the physical discretization error with the stochastic interpolation error of the enhanced sparse grid approximation.

  9. Device and Method for Continuously Equalizing the Charge State of Lithium Ion Battery Cells

    NASA Technical Reports Server (NTRS)

    Schwartz, Paul D. (Inventor); Martin, Mark N. (Inventor); Roufberg, Lewis M. (Inventor)

    2015-01-01

    A method of equalizing charge states of individual cells in a battery includes measuring a previous cell voltage for each cell, measuring a previous shunt current for each cell, calculating, based on the previous cell voltage and the previous shunt current, an adjusted cell voltage for each cell, determining a lowest adjusted cell voltage from among the calculated adjusted cell voltages, and calculating a new shunt current for each cell.

  10. Application of Non-destructive Methods of Stress-strain State at Hazardous Production Facilities

    NASA Astrophysics Data System (ADS)

    Shram, V.; Kravtsova, Ye; Selsky, A.; Bezborodov, Yu; Lysyannikova, N.; Lysyannikov, A.

    2016-06-01

    The paper deals with the sources of accidents in distillation columns, on the basis of which the most dangerous defects are detected. The analysis of the currently existing methods of non-destructive testing of the stress-strain state is performed. It is proposed to apply strain and acoustic emission techniques to continuously monitor dangerous objects, which helps prevent the possibility of accidents, as well as reduce the work.

  11. Removing External Degrees of Freedom from Transition-State Search Methods using Quaternions.

    PubMed

    Melander, Marko; Laasonen, Kari; Jónsson, Hannes

    2015-03-10

    In finite systems, such as nanoparticles and gas-phase molecules, calculations of minimum energy paths (MEPs) connecting initial and final states of transitions as well as searches for saddle points are complicated by the presence of external degrees of freedom, such as overall translation and rotation. A method based on quaternion algebra for removing the external degrees of freedom is described here and applied in calculations using two commonly used methods: the nudged elastic band (NEB) method for MEPs and the DIMER method for finding the minimum mode in minimum mode following searches of first-order saddle points. With the quaternion approach, fewer images in the NEB are needed to represent MEPs accurately. In both NEB and DIMER calculations of finite systems, the number of iterations required to reach convergence is significantly reduced. The algorithms have been implemented in the Atomic Simulation Environment (ASE) open source software. PMID:26579757

  12. Qualitative methods to solve qualitative problems in power system state estimation

    SciTech Connect

    Costa, A.S.; Pizza, T.S. ); Mandel, A. )

    1990-08-01

    A combinatorial approach to deal with qualitative problems related to power system state estimation is proposed. The discussed techniques share the same theoretical background which also underlies a previously proposed method for observability analysis. The combinatorial framework is presented and further exploited to devise a fast method for identification of single critical measurements. This method is then extended to allow the determination of critical measurement sets. The interest in investigating these questions lies in the fact that, when contaminated by gross errors, critical measurements are undetectable, whereas measurements in critical sets are unidentifiable. The performance of the proposed combinatorial methods is appraised by means of several tests, using the IEEE-14 and 30 bus systems and two realistic systems of Brazilian utilities.

  13. Method for estimating pesticide use for county areas of the conterminous United States

    USGS Publications Warehouse

    Thelin, Gail P.; Gianessi, Leonard P.

    2000-01-01

    Information on the amount and distribution of pesticide compounds used throughout the United States is essential to evaluate the relation between water quality and pesticide use. This information is the basis of the U.S. Geological Survey?s National Water-Quality Assessment (NAWQA) Program studies of the effects of pesticides on water quality in 57 major hydrologic systems, or study units, located throughout the conterminous United States. To support these studies, a method was devised to estimate county pesticide use for the conterminous United States by combining (1) state-level information on pesticide use rates available from the National Center for Food and Agricultural Policy, and (2) county-level information on harvested crop acreage from the Census of Agriculture. The average annual pesticide use, the total amount of pesticides applied (in pounds), and the corresponding area treated (in acres) were compiled for the 208 pesticide compounds that are applied to crops in the conterminous United States. Pesticide use was ranked by compound and crop on the basis of the amount of each compound applied to 86 selected crops. Tabular summaries of pesticide use for NAWQA study units and for the Nation were prepared, along with maps that show the distribution of selected pesticides to agricultural land.

  14. Experimental methods to validate measures of emotional state and readiness for duty in critical operations.

    SciTech Connect

    Weston, Louise Marie

    2007-09-01

    A recent report on criticality accidents in nuclear facilities indicates that human error played a major role in a significant number of incidents with serious consequences and that some of these human errors may be related to the emotional state of the individual. A pre-shift test to detect a deleterious emotional state could reduce the occurrence of such errors in critical operations. The effectiveness of pre-shift testing is a challenge because of the need to gather predictive data in a relatively short test period and the potential occurrence of learning effects due to a requirement for frequent testing. This report reviews the different types of reliability and validity methods and testing and statistical analysis procedures to validate measures of emotional state. The ultimate value of a validation study depends upon the percentage of human errors in critical operations that are due to the emotional state of the individual. A review of the literature to identify the most promising predictors of emotional state for this application is highly recommended.

  15. Preparation of circular Rydberg states in helium using the crossed-fields method

    NASA Astrophysics Data System (ADS)

    Zhelyazkova, V.; Hogan, S. D.

    2016-08-01

    Helium atoms have been prepared in the circular |n =55 ,ℓ =54 , mℓ=+54 > Rydberg state using the crossed electric and magnetic fields method. The atoms, initially traveling in pulsed supersonic beams, were photoexcited from the metastable 1 s 2 s S31 level to the outermost, mℓ=0 Rydberg-Stark state with n =55 in the presence of a strong electric field and weak perpendicular magnetic field. Following excitation, the electric field was adiabatically switched off causing the atoms to evolve into the circular state with mℓ=+54 defined with respect to the magnetic-field quantization axis. The circular states were detected by ramped electric-field ionization along the magnetic-field axis. The dependence of the circular state production efficiency on the strength of the excitation electric field, and the electric-field switch-off time was studied, and microwave spectroscopy of the circular-to-circular |55 ,54 ,+54 >→|56 ,55 ,+55 > transition at ˜38.5 GHz was performed.

  16. A Comparison of Four Approaches to Account for Method Effects in Latent State-Trait Analyses

    PubMed Central

    Geiser, Christian; Lockhart, Ginger

    2012-01-01

    Latent state-trait (LST) analysis is frequently applied in psychological research to determine the degree to which observed scores reflect stable person-specific effects, effects of situations and/or person-situation interactions, and random measurement error. Most LST applications use multiple repeatedly measured observed variables as indicators of latent trait and latent state residual factors. In practice, such indicators often show shared indicator-specific (or methods) variance over time. In this article, the authors compare four approaches to account for such method effects in LST models and discuss the strengths and weaknesses of each approach based on theoretical considerations, simulations, and applications to actual data sets. The simulation study revealed that the LST model with indicator-specific traits (Eid, 1996) and the LST model with M − 1 correlated method factors (Eid, Schneider, & Schwenkmezger, 1999) performed well, whereas the model with M orthogonal method factors used in the early work of Steyer, Ferring, and Schmitt (1992) and the correlated uniqueness approach (Kenny, 1976) showed limitations under conditions of either low or high method-specificity. Recommendations for the choice of an appropriate model are provided. PMID:22309958

  17. New method for identifying abnormal milling states of an otological drill

    PubMed Central

    Li, Yunqing; Li, Xisheng; Feng, Guodong; Gao, Zhiqiang; Shen, Peng

    2015-01-01

    Surgeons are continuing to strive toward achieving higher quality minimally invasive surgery. With the growth of modern technology, intelligent medical devices are being used to improve the safety of surgery. Milling beyond the bone tissue wall is a common abnormal milling state in ear surgery, as well as entanglement of the drill bit with the cotton swab, which will do harm to the patient’s encephalic tissues. Various methods have been investigated by engineers and surgeons in an effort to avoid this type of abnormal milling state during surgery. This paper outlines a new method for identifying these two types of abnormal milling states. Five surgeons were invited to perform experiments on calvarial bones. The average recognition rate for otological drill milling through a bone tissue wall was 93%, with only 2% of normal millings being incorrectly identified as milling faults. The average recognition rate for entanglement of the drill bit with a cotton swab was 92%, with only 2% of normal millings being identified as milling faults. The method presented here can be adapted to the needs of the individual surgeon and reliably identify milling faults. PMID:26097383

  18. New method for identifying abnormal milling states of an otological drill.

    PubMed

    Li, Yunqing; Li, Xisheng; Feng, Guodong; Gao, Zhiqiang; Shen, Peng

    2015-01-01

    Surgeons are continuing to strive toward achieving higher quality minimally invasive surgery. With the growth of modern technology, intelligent medical devices are being used to improve the safety of surgery. Milling beyond the bone tissue wall is a common abnormal milling state in ear surgery, as well as entanglement of the drill bit with the cotton swab, which will do harm to the patient's encephalic tissues. Various methods have been investigated by engineers and surgeons in an effort to avoid this type of abnormal milling state during surgery. This paper outlines a new method for identifying these two types of abnormal milling states. Five surgeons were invited to perform experiments on calvarial bones. The average recognition rate for otological drill milling through a bone tissue wall was 93%, with only 2% of normal millings being incorrectly identified as milling faults. The average recognition rate for entanglement of the drill bit with a cotton swab was 92%, with only 2% of normal millings being identified as milling faults. The method presented here can be adapted to the needs of the individual surgeon and reliably identify milling faults.

  19. Average-State Jacobians and Implicit Methods for Compressible Viscous and Turbulent Flows

    NASA Astrophysics Data System (ADS)

    Batten, P.; Leschziner, M. A.; Goldberg, U. C.

    1997-10-01

    Several new implicit schemes for the solution of the compressible Navier-Stokes equations are presented. These methods are derived from a hierarchy of average-state approximate solutions to the Riemann problem, ranging from the Lax-Friedrichs flux to the exact Riemann-solver flux. In contrast to linearised approximations, these methods will (with certain provisos on the signal velocities) enforce the entropy condition and preserve positivity without the need for additional corrections. The hierarchy also encompasses and explains the origin of many other upwind and centred methods, including the space-time scheme (due to Chang) and the more recent FORCE scheme (due to Toro). Based on an analysis of the above hierarchy, attention is focussed on the development of a new implicit scheme using a positivity-preserving version of Toro et al.'s HLLC scheme, which is the simplest average-state solver capable of exactly preserving isolated shock, contact, and shear waves. Solutions obtained with this method are essentially indistinguishable from those produced with an exact Riemann solver, whilst convergence to the steady state is the most rapid of all the implicit average-stage schemes considered and directly comparable to that of the unmodified Roe scheme. A new two-step implicit method is applied to various test cases, including turbulent flow with shock/boundary-layer interaction. The new time-stepping scheme is composed of two backward Euler steps, but has twice the convergence rate of the backward Euler scheme and alleviates the convergence problems that are often experienced when employing compressive limiter functions.

  20. Methods for Estimating Water Withdrawals for Aquaculture in the United States, 2005

    USGS Publications Warehouse

    Lovelace, John K.

    2009-01-01

    Aquaculture water use is associated with raising organisms that live in water - such as finfish and shellfish - for food, restoration, conservation, or sport. Aquaculture production occurs under controlled feeding, sanitation, and harvesting procedures primarily in ponds, flow-through raceways, and, to a lesser extent, cages, net pens, and tanks. Aquaculture ponds, raceways, and tanks usually require the withdrawal or diversion of water from a ground or surface source. Most water withdrawn or diverted for aquaculture production is used to maintain pond levels and/or water quality. Water typically is added for maintenance of levels, oxygenation, temperature control, and flushing of wastes. This report documents methods used to estimate withdrawals of fresh ground water and surface water for aqua-culture in 2005 for each county and county-equivalent in the United States, Puerto Rico, and the U.S. Virgin Islands by using aquaculture statistics and estimated water-use coefficients and water-replacement rates. County-level data for commercial and noncommercial operations compiled for the 2005 Census of Aquaculture were obtained from the National Agricultural Statistics Service. Withdrawals of water used at commercial and noncommercial operations for aquaculture ponds, raceways, tanks, egg incubators, and pens and cages for alligators were estimated and totaled by ground-water or surface-water source for each county and county equivalent. Use of the methods described in this report, when measured or reported data are unavailable, could result in more consistent water-withdrawal estimates for aquaculture that can be used by water managers and planners to determine water needs and trends across the United States. The results of this study were distributed to U.S. Geological Survey water-use personnel in each State during 2007. Water-use personnel are required to submit estimated withdrawals for all categories of use in their State to the U.S. Geological Survey National

  1. A numerical method to determine the steady state distribution of passive contaminant in generic ventilation systems.

    PubMed

    Li, Xianting; Shao, Xiaoliang; Ma, Xiaojun; Zhang, Yuanhui; Cai, Hao

    2011-08-15

    Ventilation system with air recirculation is designed to conserve energy, yet at the same time may result in transporting hazardous substance among different rooms in the same building, which is a concern in indoor air quality control. There is a lack of effective methods to predict indoor contaminant distribution primarily because of uncertainty of the contaminant concentration in supply air which in turn due to the mixing ratio of fresh and recirculation air. In this paper, a versatile numerical method to determine the pollutant distribution of ventilation system with recirculation at steady state is proposed based on typical ventilation systems with accessibility of supply air (ASA) and accessibility of contaminant source (ACS). The relationship is established between contaminant concentrations of supply air and return air in a ventilated room or zone. The concentrations of supply air and contaminant distribution in each room can be determined using such parameters as ASA and ACS. The proposed method is validated by both experimental data and numerical simulation result. The computing speed of the proposed method is compared with the iteration method. The comparisons between the proposed method and the lumped parameter model are also conducted. The advantages of the proposed method in terms of accuracy, speed and versatility make it advantageous to be applied in air quality control of complex ventilation systems with recirculation.

  2. Methods for estimating the amount of vernal pool habitat in the northeastern United States

    USGS Publications Warehouse

    Van Meter, R.; Bailey, L.L.; Grant, E.H.C.

    2008-01-01

    The loss of small, seasonal wetlands is a major concern for a variety of state, local, and federal organizations in the northeastern U.S. Identifying and estimating the number of vernal pools within a given region is critical to developing long-term conservation and management strategies for these unique habitats and their faunal communities. We use three probabilistic sampling methods (simple random sampling, adaptive cluster sampling, and the dual frame method) to estimate the number of vernal pools on protected, forested lands. Overall, these methods yielded similar values of vernal pool abundance for each study area, and suggest that photographic interpretation alone may grossly underestimate the number of vernal pools in forested habitats. We compare the relative efficiency of each method and discuss ways of improving precision. Acknowledging that the objectives of a study or monitoring program ultimately determine which sampling designs are most appropriate, we recommend that some type of probabilistic sampling method be applied. We view the dual-frame method as an especially useful way of combining incomplete remote sensing methods, such as aerial photograph interpretation, with a probabilistic sample of the entire area of interest to provide more robust estimates of the number of vernal pools and a more representative sample of existing vernal pool habitats.

  3. Methods for Estimating Water Withdrawals for Mining in the United States, 2005

    USGS Publications Warehouse

    Lovelace, John K.

    2009-01-01

    The mining water-use category includes groundwater and surface water that is withdrawn and used for nonfuels and fuels mining. Nonfuels mining includes the extraction of ores, stone, sand, and gravel. Fuels mining includes the extraction of coal, petroleum, and natural gas. Water is used for mineral extraction, quarrying, milling, and other operations directly associated with mining activities. For petroleum and natural gas extraction, water often is injected for secondary oil or gas recovery. Estimates of water withdrawals for mining are needed for water planning and management. This report documents methods used to estimate withdrawals of fresh and saline groundwater and surface water for mining during 2005 for each county and county equivalent in the United States, Puerto Rico, and the U.S. Virgin Islands. Fresh and saline groundwater and surface-water withdrawals during 2005 for nonfuels- and coal-mining operations in each county or county equivalent in the United States, Puerto Rico, and the U.S. Virgin Islands were estimated. Fresh and saline groundwater withdrawals for oil and gas operations in counties of six states also were estimated. Water withdrawals for nonfuels and coal mining were estimated by using mine-production data and water-use coefficients. Production data for nonfuels mining included the mine location and weight (in metric tons) of crude ore, rock, or mineral produced at each mine in the United States, Puerto Rico, and the U.S. Virgin Islands during 2004. Production data for coal mining included the weight, in metric tons, of coal produced in each county or county equivalent during 2004. Water-use coefficients for mined commodities were compiled from various sources including published reports and written communications from U.S. Geological Survey National Water-use Information Program (NWUIP) personnel in several states. Water withdrawals for oil and gas extraction were estimated for six States including California, Colorado, Louisiana, New

  4. Method of producing ceramic distribution members for solid state electrolyte cells

    NASA Technical Reports Server (NTRS)

    Clark, Douglas J. (Inventor); Galica, Leo M. (Inventor); Losey, Robert W. (Inventor); Suitor, Jerry W. (Inventor)

    1995-01-01

    A solid state electrolyte cells apparatus and method of producing is disclosed. The apparatus can be used for separating oxygen from an oxygen-containing feedstock or as a fuel cell for reacting fluids. Cells can be stacked so that fluids can be introduced and removed from the apparatus through ceramic distribution members having ports designed for distributing the fluids in parallel flow to and from each cell. The distribution members can also serve as electrodes to membranes or as membrane members between electrodes, The distribution member design does not contain any horizontal internal ports which allows the member to be thin. A method of tape casting in combination with an embossing method allows intricate radial ribs and bosses to be formed on each distribution member. The bosses serve as seals for the ports and allow the distribution members to be made without any horizontal internal ports.

  5. Ceramic distribution members for solid state electrolyte cells and method of producing

    NASA Technical Reports Server (NTRS)

    Clark, Douglas J. (Inventor); Galica, Leo M. (Inventor); Losey, Robert W. (Inventor); Suitor, Jerry W. (Inventor)

    1993-01-01

    A solid state electrolyte cells apparatus and method of producing is disclosed. The apparatus can be used for separating oxygen from an oxygen-containing feedstock or as a fuel cell for reacting fluids. Cells can be stacked so that fluids can be introduced and removed from the apparatus through ceramic distribution members having ports designed for distributing the fluids in parallel flow to and from each cell. The distribution members can also serve as electrodes to membranes or as membrane members between electrodes. The distribution member design does not contain any horizontal internal ports which allows the member to be thin. A method of tape casting in combination with an embossing method allows intricate radial ribs and bosses to be formed on each distribution member. The bosses serve as seals for the ports and allow the distribution members to be made without any horizontal internal ports.

  6. Methods for analysis of photosynthetic pigments and steady-state levels of intermediates of tetrapyrrole biosynthesis.

    PubMed

    Czarnecki, Olaf; Peter, Enrico; Grimm, Bernhard

    2011-01-01

    Tetrapyrroles and carotenoids are required for many indispensable functions in photosynthesis. Tetrapyrroles are essential metabolites for photosynthesis, redox reaction, and detoxification of reactive oxygen species and xenobiotics, while carotenoids function as accessory pigments, in photoprotection and in attraction to animals. Their branched metabolic pathways of synthesis and degradation are tightly controlled to provide adequate amounts of each metabolite (carotenoids/tetrapyrroles) and to prevent accumulation of photoreactive intermediates (tetrapyrroles). Many Arabidopsis mutants and transgenic plants have been reported to show variations in steady-state levels of tetrapyrrole intermediates and contents of different carotenoid species. It is a challenging task to determine the minute amounts of these metabolites to assess the metabolic flow and the activities of both pigment-synthesising and degrading pathways, to unravel limiting enzymatic steps of these biosynthetic pathways, and to characterise mutants with accumulating intermediates. In this chapter, we present a series of methods to qualify and quantify anabolic and catabolic intermediates of Arabidopsis tetrapyrrole metabolism, and describe a common method for quantification of different plant carotenoid species. Additionally, we introduce two methods for quantification of non-covalently bound haem. The approach of analysing steady-state levels of tetrapyrrole intermediates in plants, when applied in combination with analyses of transcripts, proteins, and enzyme activities, enables the biochemical and genetic elucidation of the tetrapyrrole pathway in wild-type plants, varieties, and mutants. Steady-state levels of tetrapyrrole intermediates are only up to 1/1,000 of the amounts of the accumulating end-products, chlorophyll, and haem. Although present in very low amounts, the accumulation and availability of tetrapyrrole intermediates have major consequences on the physiology and activity of

  7. Advanced development of the boundary element method for steady-state heat conduction

    NASA Technical Reports Server (NTRS)

    Dargush, G. F.; Banerjee, Prasanta K.

    1989-01-01

    Considerable progress has been made in recent years toward advancing the state-of-the-art in solid mechanics boundary element technology. In the present work, much of this new technology is applied in the development of a general-purpose boundary element method (BEM) for steady-state heat conduction. In particular, the BEM implementation involves the use of higher-order conforming elements, self-adaptive integration and multi-region capability. Two- and three-dimensional, as well as axisymmetric analysis, are incorporated within a unified framework. In addition, techniques are introduced for the calculation of boundary flux, and for the inclusion of thermal resistance across interfaces. As a final extension, an efficient formulation is developed for the analysis of solid three-dimensional bodies with embedded holes. For this last class of problems, the new BEM formulation is particularly attractive, since use of the alternatives (i.e. finite element or finite difference methods) is not practical. A number of detailed examples illustrate the suitability and robustness of the present approach for steady-state heat conduction.

  8. A hybrid method for classifying cognitive states from fMRI data.

    PubMed

    Parida, S; Dehuri, S; Cho, S-B; Cacha, L A; Poznanski, R R

    2015-09-01

    Functional magnetic resonance imaging (fMRI) makes it possible to detect brain activities in order to elucidate cognitive-states. The complex nature of fMRI data requires under-standing of the analyses applied to produce possible avenues for developing models of cognitive state classification and improving brain activity prediction. While many models of classification task of fMRI data analysis have been developed, in this paper, we present a novel hybrid technique through combining the best attributes of genetic algorithms (GAs) and ensemble decision tree technique that consistently outperforms all other methods which are being used for cognitive-state classification. Specifically, this paper illustrates the combined effort of decision-trees ensemble and GAs for feature selection through an extensive simulation study and discusses the classification performance with respect to fMRI data. We have shown that our proposed method exhibits significant reduction of the number of features with clear edge classification accuracy over ensemble of decision-trees.

  9. A hybrid method for classifying cognitive states from fMRI data.

    PubMed

    Parida, S; Dehuri, S; Cho, S-B; Cacha, L A; Poznanski, R R

    2015-09-01

    Functional magnetic resonance imaging (fMRI) makes it possible to detect brain activities in order to elucidate cognitive-states. The complex nature of fMRI data requires under-standing of the analyses applied to produce possible avenues for developing models of cognitive state classification and improving brain activity prediction. While many models of classification task of fMRI data analysis have been developed, in this paper, we present a novel hybrid technique through combining the best attributes of genetic algorithms (GAs) and ensemble decision tree technique that consistently outperforms all other methods which are being used for cognitive-state classification. Specifically, this paper illustrates the combined effort of decision-trees ensemble and GAs for feature selection through an extensive simulation study and discusses the classification performance with respect to fMRI data. We have shown that our proposed method exhibits significant reduction of the number of features with clear edge classification accuracy over ensemble of decision-trees. PMID:26455882

  10. An all-solid-state lithium ion battery electrolyte membrane fabricated by hot-pressing method

    NASA Astrophysics Data System (ADS)

    Han, Pengfei; Zhu, Yuewu; Liu, Jin

    2015-06-01

    A cross-linked polymer electrolyte membrane (SPE) was fabricated by a solvent-free hot-pressing method for all-solid-state lithium ion battery. The ionic conductivity of the electrolyte is 1.34 × 10-3 S cm-1 and the decomposition potential is 4.87 V at the ethylene oxide (EO):LiN(SO2CF3)2 (LiTFSI) molar ratio of 20:1 and 120 °C. TG-DSC results show that the SPE is thermally stable up to 230 °C in argon atmosphere. The assembled LiFePO4/SPE/Li all-solid-state battery can stably work in the temperature range of 80-140 °C. At 120 °C, the initial discharge capacity of the battery is 156.7 mAh g-1 at 1C which is close to the theoretical capacity of the cathode material, showing that the solvent-free filming method is low-cost and environment-friendly for solid polymer electrolyte and all-solid-state lithium ion battery.

  11. A state interaction spin-orbit coupling density matrix renormalization group method.

    PubMed

    Sayfutyarova, Elvira R; Chan, Garnet Kin-Lic

    2016-06-21

    We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4](3-), determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter. PMID:27334156

  12. A state interaction spin-orbit coupling density matrix renormalization group method

    NASA Astrophysics Data System (ADS)

    Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

    2016-06-01

    We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4]3-, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.

  13. A state interaction spin-orbit coupling density matrix renormalization group method.

    PubMed

    Sayfutyarova, Elvira R; Chan, Garnet Kin-Lic

    2016-06-21

    We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4](3-), determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.

  14. Single-ended transition state finding with the growing string method.

    PubMed

    Zimmerman, Paul M

    2015-04-01

    Reaction path finding and transition state (TS) searching are important tasks in computational chemistry. Methods that seek to optimize an evenly distributed set of structures to represent a chemical reaction path are known as double-ended string methods. Such methods can be highly reliable because the endpoints of the string are fixed, which effectively lowers the dimensionality of the reaction path search. String methods, however, require that the reactant and product structures are known beforehand, which limits their ability for systematic exploration of reactive steps. In this article, a single-ended growing string method (GSM) is introduced which allows for reaction path searches starting from a single structure. The method works by sequentially adding nodes along coordinates that drive bonds, angles, and/or torsions to a desired reactive outcome. After the string is grown and an approximate reaction path through the TS is found, string optimization commences and the exact TS is located along with the reaction path. Fast convergence of the string is achieved through use of internal coordinates and eigenvector optimization schemes combined with Hessian estimates. Comparison to the double-ended GSM shows that single-ended method can be even more computationally efficient than the already rapid double-ended method. Examples, including transition metal reactivity and a systematic, automated search for unknown reactivity, demonstrate the efficacy of the new method. This automated reaction search is able to find 165 reaction paths from 333 searches for the reaction of NH3 BH3 and (LiH)4 , all without guidance from user intuition.

  15. A comparison of methods to predict historical daily streamflow time series in the southeastern United States

    USGS Publications Warehouse

    Farmer, William H.; Archfield, Stacey A.; Over, Thomas M.; Hay, Lauren E.; LaFontaine, Jacob H.; Kiang, Julie E.

    2015-01-01

    Effective and responsible management of water resources relies on a thorough understanding of the quantity and quality of available water. Streamgages cannot be installed at every location where streamflow information is needed. As part of its National Water Census, the U.S. Geological Survey is planning to provide streamflow predictions for ungaged locations. In order to predict streamflow at a useful spatial and temporal resolution throughout the Nation, efficient methods need to be selected. This report examines several methods used for streamflow prediction in ungaged basins to determine the best methods for regional and national implementation. A pilot area in the southeastern United States was selected to apply 19 different streamflow prediction methods and evaluate each method by a wide set of performance metrics. Through these comparisons, two methods emerged as the most generally accurate streamflow prediction methods: the nearest-neighbor implementations of nonlinear spatial interpolation using flow duration curves (NN-QPPQ) and standardizing logarithms of streamflow by monthly means and standard deviations (NN-SMS12L). It was nearly impossible to distinguish between these two methods in terms of performance. Furthermore, neither of these methods requires significantly more parameterization in order to be applied: NN-SMS12L requires 24 regional regressions—12 for monthly means and 12 for monthly standard deviations. NN-QPPQ, in the application described in this study, required 27 regressions of particular quantiles along the flow duration curve. Despite this finding, the results suggest that an optimal streamflow prediction method depends on the intended application. Some methods are stronger overall, while some methods may be better at predicting particular statistics. The methods of analysis presented here reflect a possible framework for continued analysis and comprehensive multiple comparisons of methods of prediction in ungaged basins (PUB

  16. Electron density of states of Fe-based superconductors: Quantum trajectory Monte Carlo method

    NASA Astrophysics Data System (ADS)

    Kashurnikov, V. A.; Krasavin, A. V.; Zhumagulov, Ya. V.

    2016-03-01

    The spectral and total electron densities of states in two-dimensional FeAs clusters, which simulate iron-based superconductors, have been calculated using the generalized quantum Monte Carlo algorithm within the full two-orbital model. Spectra have been reconstructed by solving the integral equation relating the Matsubara Green's function and spectral density by the method combining the gradient descent and Monte Carlo algorithms. The calculations have been performed for clusters with dimensions up to 10 × 10 FeAs cells. The profiles of the Fermi surface for the entire Brillouin zone have been presented in the quasiparticle approximation. Data for the total density of states near the Fermi level have been obtained. The effect of the interaction parameter, size of the cluster, and temperature on the spectrum of excitations has been studied.

  17. Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes

    DOE PAGES

    Zarkevich, Nikolai A.; Johnson, Duane D.

    2015-01-09

    The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with a serpentine minimal energy path (MEP). If a single climbing image (C1-NEB) successfully finds the TS, then C2-NEB finds it too. Improved stability of C2-NEB makes it suitable for more complex cases, where C1-NEB misses the TS because the MEP and NEB directions near the saddle point are different. Generally, C2-NEB not only finds the TS, but guarantees, by construction, that the climbing images approach it from the opposite sides along the MEP.more » In addition, C2-NEB provides an accuracy estimate from the three images: the highest-energy one and its climbing neighbors. C2-NEB is suitable for fixed-cell NEB and the generalized solid-state NEB.« less

  18. Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes

    SciTech Connect

    Zarkevich, Nikolai A.; Johnson, Duane D.

    2015-01-09

    The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with a serpentine minimal energy path (MEP). If a single climbing image (C1-NEB) successfully finds the TS, then C2-NEB finds it too. Improved stability of C2-NEB makes it suitable for more complex cases, where C1-NEB misses the TS because the MEP and NEB directions near the saddle point are different. Generally, C2-NEB not only finds the TS, but guarantees, by construction, that the climbing images approach it from the opposite sides along the MEP. In addition, C2-NEB provides an accuracy estimate from the three images: the highest-energy one and its climbing neighbors. C2-NEB is suitable for fixed-cell NEB and the generalized solid-state NEB.

  19. Weather data for simplified energy calculation methods. Volume I. Eastern United States: TRY data

    SciTech Connect

    Olsen, A.R.; Moreno, S.; Deringer, J.; Watson, C.R.

    1984-08-01

    The objective of this report is to provide a source of weather data for direct use with a number of simplified energy calculation methods available today. Complete weather data for a number of cities in the United States are provided for use in the following methods: degree hour, modified degree hour, bin, modified bin, and variable degree day. This report contains sets of weather data for 23 cities in the continental United States using Test Reference Year (TRY) source weather data. The weather data at each city has been summarized in a number of ways to provide differing levels of detail necessary for alternative simplified energy calculation methods. Weather variables summarized include dry bulb and wet bulb temperature, percent relative humidity, humidity ratio, wind speed, percent possible sunshine, percent diffuse solar radiation, total solar radiation on horizontal and vertical surfaces, and solar heat gain through standard DSA glass. Monthly and annual summaries, in some cases by time of day, are available. These summaries are produced in a series of nine computer generated tables.

  20. Weather data for simplified energy calculation methods. Volume II. Middle United States: TRY data

    SciTech Connect

    Olsen, A.R.; Moreno, S.; Deringer, J.; Watson, C.R.

    1984-08-01

    The objective of this report is to provide a source of weather data for direct use with a number of simplified energy calculation methods available today. Complete weather data for a number of cities in the United States are provided for use in the following methods: degree hour, modified degree hour, bin, modified bin, and variable degree day. This report contains sets of weather data for 22 cities in the continental United States using Test Reference Year (TRY) source weather data. The weather data at each city has been summarized in a number of ways to provide differing levels of detail necessary for alternative simplified energy calculation methods. Weather variables summarized include dry bulb and wet bulb temperature, percent relative humidity, humidity ratio, wind speed, percent possible sunshine, percent diffuse solar radiation, total solar radiation on horizontal and vertical surfaces, and solar heat gain through standard DSA glass. Monthly and annual summaries, in some cases by time of day, are available. These summaries are produced in a series of nine computer generated tables.