Sequential quadratic programming with indefinite Hessian approximations for nonlinear optimum experimental design for parameter estimation in differential–algebraic equations

In this thesis we develop algorithms for the numerical solution of problems from nonlinear optimum experimental design (OED) for parameter estimation in differential–algebraic equations. These OED problems can be formulated as special types of path- and control- constrained optimal control (OC) problems. The objective is to minimize a functional on the covariance matrix of the model parameters that is given by first-order sensitivities of the model equations. Additionally, the objective is nonlinearly coupled in time, which make OED problems a challenging class of OC problems. For their numerical solution, we propose a direct multiple shooting parameterization to obtain a structured nonlinear programming problem (NLP). An augmented system of nominal and variational states for the model sensitivities is parameterized on multiple shooting intervals and the objective is decoupled by means of additional variables and constraints. In the resulting NLP, we identify several structures that allow to evaluate derivatives at greatly reduced costs compared to a standard OC formulation. For the solution of the block-structured NLPs, we develop a new sequential quadratic programming (SQP) method. Therein, partitioned quasi-Newton updates are used to approximate the block-diagonal Hessian of the Lagrangian. We analyze a model problem with indefinite, block-diagonal Hessian and prove that positive definite approximations of the individual blocks prevent superlinear convergence. For an OED model problem, we show that more and more negative eigenvalues appear in the Hessian as the multiple shooting grid is refined and confirm the detrimental impact of positive definite Hessian approximations. Hence, we propose indefinite SR1 updates to guarantee fast local convergence. We develop a filter line search globalization strategy that accepts indefinite Hessians based on a new criterion derived from the proof of global convergence. BFGS updates with a scaling strategy to prevent large eigenvalues are used as fallback if the SR1 update does not promote convergence. For the solution of the arising sparse and nonconvex quadratic subproblems, a parametric active set method with inertia control within a Schur complement approach is developed. It employs a symmetric, indefinite LBL T -factorization for the large, sparse KKT matrix and maintains and updates QR-factors of a small and dense Schur complement. The new methods are complemented by two C++ implementations: muse transforms an OED or OC problem instance to a structured NLP by means of direct multiple shooting. A special feature is that fully independent grids for controls, states, path constraints, and measurements are maintained. This provides higher flexibility to adapt the NLP formulation to the characteristics of the problem at hand and facilitates comparison of different formulations in the light of the lifted Newton method. The software package blockSQP is an implementation of the new SQP method that uses a newly developed variant of the quadratic programming solver qpOASES. Numerical results are presented for a benchmark collection of OED and OC problems that show how SR1 approximations improve local convergence over BFGS. The new method is then applied to two challenging OED applications from chemical engineering. Its performance compares favorably to an available existing implementation

Managing C-suite conflict:The unique impact of internal and external governance interfaces on top management team reflexivity

The ability of Top Management Teams (TMTs) to reflect critically on their own actions represents an important element of effective TMT decision making and governance effectiveness. This paper therefore examines how the TMT-board interface internal to the organization, as well as the TMT interface with the external supervisory authority, shape TMT reflexivity. Drawing from governance and psychological theories, we posit that cognitive conflict at the TMT-board interface can escalate by increasing levels of affective TMT-board conflict, and hereby, harm TMT reflexivity if not managed well. This proposition was tested in a multisource team-level data set collected in the field among TMTs (N = 111 TMT members) and their supervisory boards (N = 152 board members) of 56 Dutch insurance companies. The findings demonstrate that the link between cognitive and affective TMT-board conflict is mitigated by board membership influx. Yet in cases where conflict escalation does occur, its subsequent impact on TMT reflexivity hinges on the degree to which an external supervisory authority monitored TMT actions. The results illustrate that TMT decision making processes can be effectively influenced by internal and external TMT-governance interfaces, yet at different conflict stages, and through different governance actions

X-ray Absorption in Young Core-Collapse Supernova Remnants

The material expelled by core-collapse supernova (SN) explosions absorbs X-rays from the central regions. We use SN models based on three-dimensional neutrino-driven explosions to estimate optical depths to the center of the explosion, compare different progenitor models, and investigate the effects of explosion asymmetries. The optical depths below 2 keV for progenitors with a remaining hydrogen envelope are expected to be high during the first century after the explosion due to photoabsorption. A typical optical depth is $100 t_4^{-2} E^{-2}$, where $t_4$ is the time since the explosion in units of 10 000 days (${\sim}$27 years) and $E$ the energy in units of keV. Compton scattering dominates above 50 keV, but the scattering depth is lower and reaches unity already at ${\sim}$1000 days at 1 MeV. The optical depths are approximately an order of magnitude lower for hydrogen-stripped progenitors. The metallicity of the SN ejecta is much higher than in the interstellar medium, which enhances photoabsorption and makes absorption edges stronger. These results are applicable to young SN remnants in general, but we explore the effects on observations of SN 1987A and the compact object in Cas A in detail. For SN 1987A, the absorption is high and the X-ray upper limits of ${\sim}$100 Lsun on a compact object are approximately an order of magnitude less constraining than previous estimates using other absorption models. The details are presented in an accompanying paper. For the central compact object in Cas A, we find no significant effects of our more detailed absorption model on the inferred surface temperature.Comment: 21 pages, 7 figures. Accepted for publication in ApJ. Updated to match accepted version; added Section 2.5 on asymmetries and discussion on homologous expansion in preamble of Section

HP-MoO2: A High-Pressure Polymorph of Molybdenum Dioxide

High-pressure molybdenum dioxide (HP-MoO2) was synthesized using a multianvil press at 18 GPa and 1073 K, as motivated by previous first-principles calculations. The crystal structure was determined by single-crystal X-ray diffraction. The new polymorph crystallizes isotypically to HP-WO2 in the orthorhombic crystal system in space group Pnma and was found to be diamagnetic. Theoretical investigations using structure optimization at density-functional theory (DFT) level indicate a transition pressure of 5 GPa at 0 K and identify the new compound as slightly metastable at ambient pressure with respect to the thermodynamically stable monoclinic MoO2 (α-MoO2; ΔEm = 2.2 kJ·mol–1)

High angular resolution ALMA images of dust and molecules in the SN 1987A ejecta

We present high angular resolution (~80 mas) ALMA continuum images of the SN 1987A system, together with CO J = 2 $\to$ 1, J = 6 $\to$ 5, and SiO J = 5 $\to$ 4 to J = 7 $\to$ 6 images, which clearly resolve the ejecta (dust continuum and molecules) and ring (synchrotron continuum) components. Dust in the ejecta is asymmetric and clumpy, and overall the dust fills the spatial void seen in Hα images, filling that region with material from heavier elements. The dust clumps generally fill the space where CO J = 6 $\to$ 5 is fainter, tentatively indicating that these dust clumps and CO are locationally and chemically linked. In these regions, carbonaceous dust grains might have formed after dissociation of CO. The dust grains would have cooled by radiation, and subsequent collisions of grains with gas would also cool the gas, suppressing the CO J = 6 $\to$ 5 intensity. The data show a dust peak spatially coincident with the molecular hole seen in previous ALMA CO J = 2 $\to$ 1 and SiO J = 5 $\to$ 4 images. That dust peak, combined with CO and SiO line spectra, suggests that the dust and gas could be at higher temperatures than the surrounding material, though higher density cannot be totally excluded. One of the possibilities is that a compact source provides additional heat at that location. Fits to the far-infrared–millimeter spectral energy distribution give ejecta dust temperatures of 18–23 K. We revise the ejecta dust mass to M dust = 0.2–0.4 ${M}_{\odot }$ for carbon or silicate grains, or a maximum of <0.7 ${M}_{\odot }$ for a mixture of grain species, using the predicted nucleosynthesis yields as an upper limit

Factors Relating to Managerial Stereotypes: The Role of Gender of the Employee and the Manager and Management Gender Ratio

Several studies have shown that the traditional stereotype of a "good" manager being masculine and male still exists. The recent changes in the proportion of women and female managers in organizations could affect these two managerial stereotypes, leading to a stronger preference for feminine characteristics and female leaders. This study examines if the gender of an employee, the gender of the manager, and the management gender ratio in an organization are related to employees' managerial stereotypes. 3229 respondents working in various organizations completed an electronic questionnaire. The results confirm our hypotheses that, although the general stereotype of a manager is masculine and although most prefer a man as a manager, female employees, employees with a female manager, and employees working in an organization with a high percentage of female managers, have a stronger preference for feminine characteristics of managers and for female managers. Moreover, we find that proximal variables are much stronger predictors of these preferences than more distal variables. Our study suggests that managerial stereotypes could change as a result of personal experiences and changes in the organizational context. The results imply that increasing the proportion of female managers is an effective way to overcome managerial stereotyping. This study examines the influence on managerial stereotypes of various proximal and distal factors derived from theory among a large group of employees (in contrast to students)

Azimuthal anisotropy of charged jet production in root s(NN)=2.76 TeV Pb-Pb collisions

We present measurements of the azimuthal dependence of charged jet production in central and semi-central root s(NN) = 2.76 TeV Pb-Pb collisions with respect to the second harmonic event plane, quantified as nu(ch)(2) (jet). Jet finding is performed employing the anti-k(T) algorithm with a resolution parameter R = 0.2 using charged tracks from the ALICE tracking system. The contribution of the azimuthal anisotropy of the underlying event is taken into account event-by-event. The remaining (statistical) region-to-region fluctuations are removed on an ensemble basis by unfolding the jet spectra for different event plane orientations independently. Significant non-zero nu(ch)(2) (jet) is observed in semi-central collisions (30-50% centrality) for 20 <p(T)(ch) (jet) <90 GeV/c. The azimuthal dependence of the charged jet production is similar to the dependence observed for jets comprising both charged and neutral fragments, and compatible with measurements of the nu(2) of single charged particles at high p(T). Good agreement between the data and predictions from JEWEL, an event generator simulating parton shower evolution in the presence of a dense QCD medium, is found in semi-central collisions. (C) 2015 CERN for the benefit of the ALICE Collaboration. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).Peer reviewe

Production of He-4 and (4) in Pb-Pb collisions at root(NN)-N-S=2.76 TeV at the LHC

Results on the production of He-4 and (4) nuclei in Pb-Pb collisions at root(NN)-N-S = 2.76 TeV in the rapidity range vertical bar y vertical bar <1, using the ALICE detector, are presented in this paper. The rapidity densities corresponding to 0-10% central events are found to be dN/dy4(He) = (0.8 +/- 0.4 (stat) +/- 0.3 (syst)) x 10(-6) and dN/dy4 = (1.1 +/- 0.4 (stat) +/- 0.2 (syst)) x 10(-6), respectively. This is in agreement with the statistical thermal model expectation assuming the same chemical freeze-out temperature (T-chem = 156 MeV) as for light hadrons. The measured ratio of (4)/He-4 is 1.4 +/- 0.8 (stat) +/- 0.5 (syst). (C) 2018 Published by Elsevier B.V.Peer reviewe