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At least 523 records · Page 29

A solution framework for linear PDE-constrained mixed-integer problems

Abstract We present a general numerical solution method for control problems with state variables defined by a linear PDE over a finite set of binary or continuous control variables. We show empirically that a naive approach that applies a numerical discretization scheme to the PDEs to derive constraints for a mixed-integer linear program (MILP) leads to systems that are too large to be solved with state-of-the-art solvers for MILPs, especially if we desire an accurate approximation of the state variables. Our framework comprises two techniques to mitigate the rise of computation times with increasing discretization level: First, the linear system is solved for a basis of the control space in a preprocessing step. Second, certain constraints are just imposed on demand via the IBM ILOG CPLEX feature of a lazy constraint callback. These techniques are compared with an approach where the relations obtained by the discretization of the continuous constraints are directly included in the MILP. We demonstrate our approach on two examples: modeling of the spread of wildfire and the mitigation of water contamination. In both examples the computational results demonstrate that the solution time is significantly reduced by our methods. In particular, the dependence of the computation time on the size of the spatial discretization of the PDE is significantly reduced.

97 MATHEMATICS AND COMPUTING↗

Crystal structure, energetics, and phase stability of strengthening precipitates in Mg alloys: A first-principles study

Magnesium alloys have attracted increasing interest due to their potential use as light-weight structural materials but their application is limited by their low strength compared to conventional alloys. Age hardening is commonly employed to form strengthening precipitates in such alloys, which impedes the motion of dislocations, and leads to improved strength. However, the exact composition, crystal structure, and energetics of many of these strengthening precipitates are either unknown or not clearly resolved, making the precise engineering and design of such alloys difficult. Toward this end, we use first-principles density functional theory calculations to elucidate the crystal structures and energetics of a very large set of precipitates in magnesium alloys. For cases where the precipitate crystal structure is not known, we comprehensively search over decorations of many prototype structures, including hcp superstructures, and in addition, perform global structural optimization using the Minima Hopping Method to predict suitable crystal structures. For all the strengthening precipitates, we calculate the formation energies, construct the respective zero temperature convex hulls, and analyze their stabilities. Here, we show that the bulk formation energies per solute atom (essentially, the solute chemical potentials) decrease along the observed sequences of precipitation, validating our calculations in Mg-{Nd, Gd, Y, Y-Nd, Nd-Zn, Gd-Zn, Y-Zn, Al, Zn, Sn, Al-Ca, Ca-Zn} alloy systems. In addition, we construct a monolayer model for the Guinier-Preston zones (GP zones) observed in the Mg-Nd-Zn system during early stages of age hardening, and thereby explain the formation of the γ" (Mg 5 (Nd,Zn)) phase from the GP zones, as observed in experiments.

36 MATERIALS SCIENCE↗

A generalized distillation network synthesis model

In this report we propose a generalized superstructure-based distillation network synthesis model with improved modeling capabilities resulting in an extended solution space. The model can assign multiple mixtures to be separated (e.g., reactor network effluents) to different columns of the network while considering the interactions among different separation steps. In terms of outlets, products with general specifications, including pure components and multi-component mixtures, as well as streams without strict specifications (e.g., reactor recycle streams) can be readily handled. Furthermore, stream bypass is considered to avoid unnecessary separations, and thermal coupling is considered to yield novel solutions. The proposed model enables seamless integration with reactor network synthesis models thereby leading to solutions that are superior to the ones obtained by conventional sequential approaches.

42 ENGINEERING↗

Piecewise polyhedral formulations for a multilinear term

Herein, we present a mixed-integer linear programming (MILP) formulation of a piecewise, polyhedral relaxation (PPR) of a multilinear term using its convex-hull representation. Based on the PPR’s solution, we also present a MILP formulation whose solutions are feasible for nonconvex, multilinear equations. We then present computational results showing the effectiveness of proposed formulations on standard benchmark nonlinear programs (NLPs) with multilinear terms and compare with a traditional formulation that is built using recursive bilinear groupings of multilinear terms.

42 ENGINEERING↗

Short-cut Methods versus Rigorous Methods for Performance-evaluation of Distillation Configurations

Here, this study demonstrates the efficacy of a short-cut method such as the Global Minimization Algorithm (GMA), that uses assumptions of ideal mixtures, constant molar overflow (CMO) and pinched columns, in pruning the search-space of distillation column configurations for zeotropic multicomponent separation, to provide a small subset of attractive configurations with low minimum heat duties. The short-cut method, due to its simplifying assumptions, is computationally efficient, yet reliable in identifying the small subset of useful configurations for further detailed process evaluation. This two-tier approach allows expedient search of the configuration space containing hundreds to thousands of candidate configurations for a given application.

42 ENGINEERING↗

Molecular and Dissociative Adsorption of Water on (TiO 2 ) n Clusters, n = 1–4

In the low energy structures of the (TiO 2 ) n (H 2 O) m (n ≤ 4, m ≤ 2n) and (TiO 2 ) 8 (H 2 O) m (m = 3, 7, 8) clusters were predicted using a global geometry optimization approach, with a number of new lowest energy isomers being found. Water can molecularly or dissociatively adsorb on pure and hydrated TiO 2 clusters. Dissociative adsorption is the dominant reaction for the first two H 2 O adsorption reactions for n = 1, 2, and 4, for the first three H 2 O adsorption reactions for n = 3, and for the first four H 2 O adsorption reactions for n = 8. As more H 2 O’s are added to the hydrated (TiO 2 )n cluster, dissociative adsorption becomes less exothermic as all the Ti centers become 4-coordinate. Furthermore two types of bonds can be formed between the molecularly adsorbed water and TiO 2 clusters: a Lewis acid–base Ti–O(H 2 ) bond or an O···H hydrogen bond. The coupled cluster CCSD(T) results show that at 0 K the H 2 O adsorption energy at a 4-coordinate Ti center is ~15 kcal/mol for the Lewis acid–base molecular adsorption and ~7 kcal/mol for the H-bond molecular adsorption, in comparison to that of 8–10 kcal/mol for the dissociative adsorption. The cluster size and geometry independent dehydration reaction energy, ED, for the general reaction 2(-TiOH) → -TiOTi– + H 2 O at 4-coordinate Ti centers was estimated from the aggregation reaction of nTi(OH) 4 to form the monocyclic ring cluster (TiO 3 H 2 ) n + nH 2 O. E D is estimated to be -8 kcal/mol, showing that intramolecular and intermolecular dehydration reactions are intrinsically thermodynamically allowed for the hydrated (TiO 2 ) n clusters with all of the Ti centers 4-coordinate, which can be hindered by cluster geometry changes caused by such processes. Finally by bending force constants for the TiOTi and OTiO bonds are determined to be 7.4 and 56.0 kcal/(mol·rad 2 ). Infrared vibrational spectra were calculated using density functional theory, and the new bands appearing upon water adsorption were assigned.

74 ATOMIC AND MOLECULAR PHYSICS↗

First-Principles Prediction of Thermodynamically Stable Two-Dimensional Electrides

Two-dimensional (2D) electrides, emerging as a new type of layered material whose electrons are confined in interlayer spaces instead of at atomic proximities, are receiving interest for their high performance in various (opto)electronics and catalytic applications. Experimentally, however, 2D electrides have been only found in a couple of layered nitrides and carbides. We report new thermodynamically stable alkaline-earth based 2D electrides by using a first-principles global structure optimization method, phonon spectrum analysis, and molecular dynamics simulation. The method was applied to binary compounds consisting of alkaline-earth elements as cations and group VA, VIA, or VIIA nonmetal elements as anions. We also revealed that the stability of a layered 2D electride structure is closely related to the cation/anion size ratio; stable 2D electrides possess a sufficiently large cation/anion size ratio to minimize electrostatic energy among cations, anions, and anionic electrons. This work demonstrates a new avenue to the discovery of thermodynamically stable 2D electrides beyond experimental material databases and provides new insight into the principles of electride design.

36 MATERIALS SCIENCE↗

Structures and stabilities of alkaline earth metal peroxides XO2 (X=Ca, Be, Mg) studied by a genetic algorithm

The structures and stabilities of alkaline earth metal peroxides XO2 (X = Ca, Be, Mg) were studied using an adaptive genetic algorithm (GA) for global structure optimization in combination with first-principles calculations. From the adaptive GA search, we obtained an orthorhombic structure for CaO2 with 12 atoms in the unit cell, which is energetically more favorable than the previously proposed structures. Reaction energy of the decomposition CaO2 → CaO + 1/2O2 determined by density functional theory (DFT) calculation shows that this orthorhombic calcium peroxide structure is thermodynamically stable. The simulated X-ray diffraction (XRD) pattern using our predicted structure is in excellent agreement with experimental data. We also show that crystal phase BeO2 is unlikely to exist under normal conditions. MgO2 has a cubic pyrite structure, but it is not stable against decomposition: MgO2 → MgO + 1/2O2.

36 MATERIALS SCIENCE↗

Approximate photochemical dynamics of azobenzene with reactive force fields

We have fitted reactive force fields of the ReaxFF type to the ground and first excited electronic states of azobenzene, using global parameter optimization by genetic algorithms. Upon coupling with a simple energy-gap transition probability model, this setup allows for completely force-field-based simulations of photochemical cis→trans- and trans→cis-isomerizations of azobenzene, with qualitatively acceptable quantum yields. This paves the way towards large-scale dynamics simulations of molecular machines, including bond breaking and formation (via the reactive force field) as well as photochemical engines (presented in this work)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Re-appraisal and extension of the Gratton-Vargas two-dimensional analytical snowplow model of plasma focus. II. Looking at the singularity

The Gratton-Vargas snowplow model, recently revisited and expanded [S. K. H. Auluck, Phys. Plasmas 20, 112501 (2013)], has given rise to significant new insights into some aspects of the Dense Plasma Focus (DPF), in spite of being a purely kinematic description having no reference to plasma phenomena. It is able to provide a good fit to the experimental current waveforms in at least 4 large facilities. It has been used for construction of a local curvilinear frame of reference, in which conservation laws for mass, momentum, and energy can be reduced to effectively-one-dimensional hyperbolic conservation law equations. Its utility in global parameter optimization of device parameters has been demonstrated. These features suggest that the Gratton-Vargas model deserves a closer look at its supposed limitations near the singular phase of the DPF. This paper presents a discussion of its development near the device axis, based on the original work of Gratton and Vargas, with some differences. It is shown that the Gratton-Vargas partial differential equation has solutions for times after the current singularity, which exhibit an expanding bounded volume (which can serve as model of an expanding plasma column) and decreasing dynamic inductance of the discharge, in spite of having no built-in hydrodynamics. This enables the model to qualitatively reproduce the characteristic shape of the current derivative in DPF experiments without reference to any plasma phenomena, such as instabilities, anomalous resistance, or reflection of hydrodynamic shock wave from the axis. The axial propagation of the solution exhibits a power-law dependence on the dimensionless time starting from the time of singularity, which is similar to the power-law relations predicted by theory of point explosions in ideal gases and which has also been observed experimentally.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

IMPROVED ALGORITHMS FOR RADAR-BASED RECONSTRUCTION OF ASTEROID SHAPES

We describe our implementation of a global-parameter optimizer and Square Root Information Filter into the asteroid-modeling software shape. We compare the performance of our new optimizer with that of the existing sequential optimizer when operating on various forms of simulated data and actual asteroid radar data. In all cases, the new implementation performs substantially better than its predecessor: it converges faster, produces shape models that are more accurate, and solves for spin axis orientations more reliably. We discuss potential future changes to improve shape's fitting speed and accuracy.

79 ASTRONOMY AND ASTROPHYSICS↗

An overview of recent physics results from NSTX

Currently, the National Spherical Torus Experiment (NSTX) is being upgraded to operate at twice the toroidal field and plasma current (up to 1 T and 2 MA), with a second, more tangentially aimed neutral beam (NB) for current and rotation control, allowing for pulse lengths up to 5 s. Recent NSTX physics analyses have addressed topics that will allow NSTX-Upgrade to achieve the research goals critical to a Fusion Nuclear Science Facility. These include producing stable, 100% non-inductive operation in high-performance plasmas, assessing plasma-material interface (PMI) solutions to handle the high heat loads expected in the next-step devices and exploring the unique spherical torus (ST) parameter regimes to advance predictive capability. Non-inductive operation and current profile control in NSTX-U will be facilitated by co-axial helicity injection (CHI) as well as radio frequency (RF) and NB heating. CHI studies using NIMROD indicate that the reconnection process is consistent with the 2D Sweet-Parker theory. Full-wave AORSA simulations show that RF power losses in the scrape-off layer (SOL) increase significantly for both NSTX and NSTX-U when the launched waves propagate in the SOL. Moreover, Toroidal Alfven eigenmode avalanches and higher frequency Alfven eigenmodes can affect NB-driven current through energy loss and redistribution of fast ions. The inclusion of rotation and kinetic resonances, which depend on collisionality, is necessary for predicting experimental stability thresholds of fast growing ideal wall and resistive wall modes. Neutral beams and neoclassical toroidal viscosity generated from applied 3D fields can be used as actuators to produce rotation profiles optimized for global stability. DEGAS-2 has been used to study the dependence of gas penetration on SOL temperatures and densities for the MGI system being implemented on the Upgrade for disruption mitigation. PMI studies have focused on the effect of ELMs and 3D fields on plasma detachment and heat flux handling. Simulations indicate that snowflake and impurity seeded radiative divertors are candidates for heat flux mitigation in NSTX-U. Studies of lithium evaporation on graphite surfaces indicate that lithium increases oxygen surface concentrations on graphite, and deuterium-oxygen affinity, which increases deuterium pumping and reduces recycling. In situ and test-stand experiments of lithiated graphite and molybdenum indicate temperature-enhanced sputtering, although that test-stand studies also show the potential for heat flux reduction through lithium vapour shielding. Non-linear gyro kinetic simulations have indicated that ion transport can be enhanced by a shear-flow instability, and that non-local effects are necessary to explain the observed rapid changes in plasma turbulence. Predictive simulations have shown agreement between a microtearing-based reduced transport model and the measured electron temperatures in a microtearing unstable regime. Finally, two Alfven eigenmode-driven fast ion transport models have been developed and successfully benchmarked against NSTX data. Upgrade construction is moving on schedule with initial physics research operation of NSTX-U planned for mid-2015.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

SunDial – An Integrated SHINES System to Enable High-penetration Feeder-level PV

The Project Team of Fraunhofer USA, National Grid, and IPKeys developed and conducted a pilot deployment of the SunDial system, a virtual power plant platform that enables high-penetrations of solar PV to be integrated into the distribution grid. The pilot was conducted over a 15-month period from August 2018 through October 2019 on a National Grid distribution feeder in Shirley, MA. A vendor-agnostic control platform (the “Global Scheduler”) optimally shaped the net load for a virtual portfolio of non-co-located DERs based on user-defined policy objectives. The goal of the SunDial project was to simplify and reduce the risk associated with the deployment of solar in high-penetration environments by: (1) Developing an open-source, vendor-agnostic dispatch platform that can be readily adapted to optimize control of DERs over a variety of use cases; (2) Developing auto-calibrating load and solar prediction methodologies that can be readily implemented and scaled to new deployments; (3) Developing a methodology to use demand-side management with traditional electrochemical energy storage to provide “load shaping” services in high solar penetration environments; (4) Using grid-scale storage to minimize short-term intermittency association with PV production; and (5) Deploying on the National Grid distribution system to gain experience on the potential for (and limits of) integrated storage with demand-side management.

14 SOLAR ENERGY↗

LiChenPU/NetID: NetID(v1.1)

A global network optimization approach for untargeted LC-MS metabolomics data annotation and metabolite discovery

Chen, Li↗

Methods Studies on System Identification from Transient Rotor Tests

Some of the more important methods are discussed that have been used or proposed for aircraft parameter identification. The methods are classified into two groups: Equation error or regression estimates and Bayesian estimates and their derivatives that are based on probabilistic concepts. In both of these two groups the cost function can be optimized either globally over the entire time span of the transient, or sequentially, leading to the formulation of optimum filters. Identifiability problems and the validation of the estimates are briefly outlined, and applications to lifting rotors are discussed.

Hohenemser, K. H.↗

Alternatives for Jet Engine Control

Approaches are developed as alternatives to current design methods which rely heavily on linear quadratic and Riccati equation methods. The main alternatives are discussed in two broad categories, local multivariable frequency domain methods and global nonlinear optimal methods.

Leake, R. J.↗