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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↗

Atacama Cosmology Telescope DR6 and DESI: Structure growth measurements from the cross-correlation of DESI legacy imaging galaxies and CMB lensing from ACT DR6 and 𝑃⁢𝑙⁢𝑎⁢𝑛⁢𝑐⁢𝑘 PR4

We measure the growth of cosmic density fluctuations on large scales and across the redshift range 0.3 < 𝑧 < 0.8 through galaxy clustering and the cross-correlation of the ACT data release 6 cosmic microwave background (CMB) lensing map and galaxies from the Dark Energy Spectroscopic Instrument Legacy Survey, using three galaxy samples spanning the redshifts of 0.3 ≲ 𝑧 ≲ 0.45, 0.45 ≲ 𝑧 ≲ 0.6, 0.6 ≲ 𝑧 ≲ 0.8. We adopt a scale cut where nonlinear effects are negligible, so that the cosmological constraints are derived from the linear regime. We determine the amplitude of matter fluctuations over all three redshift bins using Atacama Cosmology Telescope (ACT) data alone to be 𝑆 8 ≡ 𝜎 8 ⁢(Ω 𝑚 /0.3) 0.5 =0.772 ± 0.040 in a joint analysis combining the three redshift bins and ACT lensing alone. Using a combination of ACT and Planck data we obtain 𝑆 8 = 0.765 ± 0.032. The lowest redshift bin used is the least constraining and exhibits a ∼2⁢𝜎 tension with the other redshift bins; thus we also report constraints excluding the first redshift bin, giving 𝑆 8 = 0.785 ± 0.033 for the combination of ACT and Planck. This result is in excellent agreement at the 0.3⁢𝜎 level with measurements from galaxy lensing, but is 1.8⁢𝜎 lower than predictions based on Planck primary CMB data. Understanding whether this hint of discrepancy in the growth of structure at low redshifts arises from a fluctuation, from systematics in data, or from new physics is a high priority for forthcoming CMB lensing and galaxy cross-correlation analyses.

cosmic microwave background↗

Atacama Cosmology Telescope DR6 and DESI: Structure growth measurements from the cross-correlation of DESI legacy imaging galaxies and CMB lensing from ACT DR6 and P l a n c k PR4

We measure the growth of cosmic density fluctuations on large scales and across the redshift range 0.3 < z < 0.8 through galaxy clustering and the cross-correlation of the ACT data release 6 cosmic microwave background (CMB) lensing map and galaxies from the Dark Energy Spectroscopic Instrument Legacy Survey, using three galaxy samples spanning the redshifts of 0.3 ≲ z ≲ 0.45 , 0.45 ≲ z ≲ 0.6 , 0.6 ≲ z ≲ 0.8 . We adopt a scale cut where nonlinear effects are negligible, so that the cosmological constraints are derived from the linear regime. We determine the amplitude of matter fluctuations over all three redshift bins using Atacama Cosmology Telescope (ACT) data alone to be S 8 ≡ σ 8 ( Ω m / 0.3 ) 0.5 = 0.772 ± 0.040 in a joint analysis combining the three redshift bins and ACT lensing alone. Using a combination of ACT and Planck data we obtain S 8 = 0.765 ± 0.032 . The lowest redshift bin used is the least constraining and exhibits a ∼ 2 σ tension with the other redshift bins; thus we also report constraints excluding the first redshift bin, giving S 8 = 0.785 ± 0.033 for the combination of ACT and Planck. This result is in excellent agreement at the 0.3 σ level with measurements from galaxy lensing, but is 1.8 σ lower than predictions based on Planck primary CMB data. Understanding whether this hint of discrepancy in the growth of structure at low redshifts arises from a fluctuation, from systematics in data, or from new physics is a high priority for forthcoming CMB lensing and galaxy cross-correlation analyses.

79 ASTRONOMY AND ASTROPHYSICS↗

Fast Solution of Fully Implicit Runge--Kutta and Discontinuous Galerkin in Time for Numerical PDEs, Part I: the Linear Setting

Fully implicit Runge--Kutta (IRK) methods have many desirable properties as time integration schemes in terms of accuracy and stability, but high-order IRK methods are not commonly used in practice with numerical PDEs due to the difficulty of solving the stage equations. This paper introduces a theoretical and algorithmic preconditioning framework for solving the systems of equations that arise from IRK methods applied to linear numerical PDEs (without algebraic constraints). Additionally, this framework also naturally applies to discontinuous Galerkin discretizations in time. Under quite general assumptions on the spatial discretization that yield stable time integration, the preconditioned operator is proven to have condition number bounded by a small, order-one constant, independent of the spatial mesh and time-step size, and with only weak dependence on number of stages/polynomial order; for example, the preconditioned operator for 10th-order Gauss IRK has condition number less than two, independent of the spatial discretization and time step. The new method can be used with arbitrary existing preconditioners for backward Euler-type time-stepping schemes and is amenable to the use of three-term recursion Krylov methods when the underlying spatial discretization is symmetric. The new method is demonstrated to be effective on various high-order finite-difference and finite element discretizations of linear parabolic and hyperbolic problems, demonstrating fast, scalable solution of up to 10th-order accuracy. The new method consistently outperforms existing block preconditioning approaches, and in several cases, the new method can achieve 4th-order accuracy using Gauss integration with roughly half the number of preconditioner applications and wallclock time as required using standard diagonally IRK methods.

97 MATHEMATICS AND COMPUTING↗

Optimization Framework to Assess the Demand Response Capacity of a Water Distribution System

As large electricity consumers, water distribution system (WDS) pumping stations have the potential to become meaningful participants in demand response (DR) programs. The authors propose an optimization framework for assessing the DR capacity of a WDS and identifying the optimal bidding strategy for maximizing WDS revenue in the DR spot market. The proposed mixed integer linear programming (MILP) model overcomes computational constraints of previous DR optimization models by adopting a preprocessing procedure to minimize the number of binary variables and implementing a convex relaxation technique to linearize the hydraulic equations. The proposed MILP model also explicitly accounts for varying levels of risk tolerance of WDS operators by varying the recovery period over which pumping returns to business-as-usual operation. The optimization framework is implemented on a skeletonized 48-node WDS model that includes 7 pumps, 6 tanks, and 39 pipes. Using a simulated DR event and water consumption profile, the authors derive the optimal DR supply curves (i.e., compensation price versus load curtailment quantity) and revenue potential of the WDS under six scenarios for DR participation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

An error-in-constitutive equations strategy for topology optimization for frequency-domain dynamics

This paper presents a topology optimization formulation for frequency-domain dynamics to reduce solution dependence upon initial guess and considered loading conditions. Due to resonance phenomena in undamped steady-state dynamics, objectives measuring dynamic response possess many local minima that may represent poor solutions to a design problem, an issue exacerbated for design with respect to multiple frequencies. In this work, we propose an extension of the modified error-in-constitutive-equations (MECE) method, used previously in material identification inverse problems, as a new approach for frequency-domain dynamics topology optimization to mitigate these issues. The main idea of the proposed framework is to incorporate an additional penalty-like term in the objective function that measures the discrepancy in the constitutive relations between stresses and strains and between inertial forces and displacements. Then, the design problem is cast within a PDE-constrained optimization formulation in which we seek displacements, stresses, inertial forces, and a density-field solution that minimize our new objective subject to conservation of linear momentum plus some additional constraints. We show that this approach yields superior designs to conventional gradient-based optimization approaches that solely use a functional of displacements as the objective, while strictly enforcing the constitutive equations. The MECE strategy integrates into a density-based topology optimization scheme for void–solid or two-phase material structural design. We highlight the merits of our approach in a variety of scenarios for direct frequency response design, considering multiple frequency load cases and structural objectives.

42 ENGINEERING↗

A scalable planning framework of energy storage systems under frequency dynamics constraints

As the penetration of renewables increases in power systems, the declining system inertia can cause frequency stability issues. Battery energy storage systems (BESSs) respond fast and therefore can relieve the low inertia difficulty but need to be appropriately sized considering the associated cost. This paper presents a novel stochastic optimization model for economically planning BESS capacity while considering the spatial–temporal correlation of wind generation and generator outages under frequency stability constraints, which include the rate-of-change of frequency (RoCoF), frequency nadir (FN), and quasi-steady-state (QSS) frequency. A set of new FN constraints that can be easily linearized is developed. To account for renewable uncertainties, a realistic uncertainty modeling approach, Random Field, is adopted to generate wind generation scenarios by considering both spatial and temporal evolutions of wind speed profiles. The ESS sizing is formulated as a mixed-integer linear programming problem and solved by using a scalable decomposition-and-coordination approach, Surrogate Absolute Value Lagrangian Relaxation (SAVLR). To further improve the scalability and reduce computational burdens, a rolling-horizon-based update is developed and incorporated into SAVLR for providing a practical solution to the long-term planning of very large-scale power systems. Finally, a modified IEEE 118-bus system and the Polish system are used to validate the effectiveness and scalability of the model and solution methodology.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Fisher for complements: extracting cosmology and neutrino mass from the counts-in-cells PDF

In this work, we comprehensively analyse the cosmology dependence of counts-in-cells statistics. Furthermore, we focus on the shape of the one-point probability distribution function (PDF) of the matter density field at mildly non-linear scales. Based on large-deviation statistics, we parametrize the cosmology dependence of the matter PDF in terms of the linear power spectrum, the growth factor, the spherical collapse dynamics, and the non-linear variance. We extend our formalism to include massive neutrinos, finding that the total matter PDF is highly sensitive to the total neutrino mass Mν and can disentangle it from the clustering amplitude σ 8 . Additionally, using more than a million PDFs extracted from the Quijote simulations, we determine the response of the matter PDF to changing parameters in the νΛCDM model and successfully cross-validate the theoretical model and the simulation measurements. We present the first νΛCDM Fisher forecast for the matter PDF at multiple scales and redshifts, and its combination with the matter power spectrum. We establish that the matter PDF and the matter power spectrum are highly complementary at mildly non-linear scales. The matter PDF is particularly powerful for constraining the matter density Ωm, clustering amplitude σ 8 and the total neutrino mass Mν. Adding the mildly non-linear matter PDF to the mildly non-linear matter power spectrum improves constraints on Ω m by a factor of 5 and σ 8 by a factor of 2 when considering the three lowest redshifts. In our joint analysis of the matter PDF and matter power spectrum at three redshifts, the total neutrino mass is constrained to better than 0.01 eV with a total volume of 6 (Gpc h -1 ) 3 . We discuss how density-split statistics can be used to translate those encouraging results for the matter PDF into realistic observables in galaxy surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

Modeling Analog Tile-Based Accelerators Using SST

Analog computing has been widely proposed to improve the energy efficiency of multiple important workloads including neural network operations, and other linear algebra kernels. To properly evaluate analog computing and explore more complex workloads such as systems consisting of multiple analog data paths, system level simulations are required. Moreover, prior work on system architectures for analog computing often rely on custom simulators creating signficant additional design effort and complicating comparisons between different systems. To remedy these issues, this report describes the design and implementation of a flexible tile-based analog accelerator element for the Structural Simulation Toolkit (SST). The element focuses on heavily on the tile controller—an often neglected aspect of prior work—that is sufficiently versatile to simulate a wide range of different tile operations including neural network layers, signal processing kernels, and generic linear algebra operations without major constraints. The tile model also interoperates with existing SST memory and network models to reduce the overall development load and enable future simulation of heterogeneous systems with both conventional digital logic and analog compute tiles. Finally, both the tile and array models are designed to easily support future extensions as new analog operations and applications that can benefit from analog computing are developed.

97 MATHEMATICS AND COMPUTING↗

Topological Effects Near Order–Disorder Transitions in Symmetric Diblock Copolymer Melts

The effects of polymer chain topology on the order–disorder transition of symmetric AB diblock copolymer melts are studied using coarse-grained molecular dynamics simulations. Specifically, we compared chain conformations near the lamellar-disordered transition in melts of symmetric (i.e., 50–50) AB diblock copolymers of linear chains, rings, and trefoil knots at the same chain lengths. The order (lamellar)–disorder transition temperature and the domain sizes both shifted to lower values with the introduction of topological constraints, leading to the following sequence: linear chains > rings > trefoil knots. Furthermore, investigation of the polymer chain conformations in terms of their radii of gyration, their writhe values (a measure for the degree of intertwining of a chain around itself), and their Jones polynomials (a method to measure entanglement of curves) showed that linear chains and rings remained stretched, while knots were stretched and tightened in disordered melts close to the lamellar-disorder transition. This work highlights chain topology as an important factor in affecting microphase separation in block copolymers.

36 MATERIALS SCIENCE↗

Artificial intelligence “sees” split electrons

Chemical bonds between atoms are stabilized by the exchange-correlation (xc) energy, a quantum-mechanical effect in which “social distancing” by electrons lowers their electrostatic repulsion energy. Kohn-Sham density functional theory (DFT) states that the electron density determines this xc energy, but the density functional must be approximated. Furthermore, this is usually done by satisfying exact constraints of the exact functional (making the approximation predictive), by fitting to data (making it interpolative), or both. Two exact constraints—the ensemble-based piecewise linear variation of the total energy with respect to fractional electron number and fractional electron z-component of spin —require hard-to-control nonlocality. On page 1385 of this issue, Kirkpatrick et al. have taken a big step toward more accurate predictions for chemistry through the machine learning of molecular data plus the fractional charge and spin constraints, expressed as data that a machine can learn.

74 ATOMIC AND MOLECULAR PHYSICS↗

Microgrid Assisted Design for Remote Areas

In this work, we present a three-stage multiobjective mixed-integer linear programming (MILP) for the optimal expansion planning and operation of isolated multienergy microgrids in remote areas. By selecting the optimal distributed generators (DGs) and energy storage systems (ESSs) mix selection, siting, sizing, and scheduling in the remote microgrid, the proposed model is targeted to minimize the annualized total cost of microgrids while enhancing the performance of the system, i.e., minimizing the voltage deviations and line power loss. To represent the electricity and heat flow between generation resources and various electrical, heating, and cooling loads in the isolated microgrid, linearized power flow, and heat flow constraints are employed in the proposed optimization model. The available capacity of DGs and ESSs are modeled as discrete constants instead of continuous variables for practical purpose. Numerical simulation results on a remote microgrid consisting of DGs, ESSs, and various loads validate the proposed method.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Optimal electric-distribution-grid planning considering the demand-side flexibility of thermal building systems for a test case in Singapore

The planning of district-scale electric grids, i.e., distribution grids, has traditionally relied on finding the most cost-effective design such that they are able to supply the peak loads in a district. With the advent of electric demand side flexibility (DSF), there is the opportunity to reshape peak loads such that the investment cost of the electric grid decreases in exchange for a minor increase in the operation cost. This paper formulates an optimal planning approach for the electric grid at the district scale, which incorporates the DSF from thermal building systems, e.g., heating ventilation and air-conditioning (HVAC) systems. The problem is formulated as a mixed-integer linear program (MILP) and aims at minimizing the investment cost for the grid along with the operation cost of the flexible loads. This is subjected to the fixed electricity demand and thermal comfort constraints of building occupants. To this end, linear models for the thermal comfort in the buildings and the power flow in electric grid are considered. The approach is tested on a district planning test case based in Singapore, where the results show up to 30.9 % reductions in investment cost and up to 3.7 % reduction in total annualized cost. Urban planning authorities, developers and utility companies can all benefit from the presented approach to make optimized investment decisions. For building operators, the results point to the need of adopting their control systems for DSF.

Troitzsch, Sebastian↗

Sizing battery energy storage and PV system in an extreme fast charging station considering uncertainties and battery degradation

In this paper, we present mixed integer linear programming (MILP) formulations to obtain optimal sizing for a battery energy storage system (BESS) and solar generation system in an extreme fast charging station (XFCS) to reduce the annualized total cost. The proposed model characterizes a typical year with eight representative scenarios and obtains the optimal energy management for the station and BESS operation to exploit the energy arbitrage for each scenario. Contrasting extant literature, this paper proposes a constant power constant voltage (CPCV) based improved probabilistic approach to model the XFCS charging demand for weekdays and weekends. This paper also accounts for the monthly and annual demand charges based on realistic utility tariffs. Furthermore, BESS life degradation is considered in the model to ensure no replacement is needed during the considered planning horizon. Different from the literature, this paper offers pragmatic MILP formulations to tally BESS charge/discharge cycles using the cumulative charge/discharge energy concept. McCormick relaxations and the Big-M method are utilized to relax the bi-linear terms in the BESS operational constraints. Finally, a robust optimization-based MILP model is proposed and leveraged to account for uncertainties in electricity price, solar generation, and XFCS demand. Case studies were performed to signify the efficacy of the proposed formulations.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Energy and momentum conservation in spin transfer

We utilize simulations of spin-polarized electron scattering by a chain of localized quantum spins to show that energy and linear momentum conservation laws impose strong constraints on the properties of magnetic excitations induced by spin transfer. In turn, orbital and spin dynamics of conduction electrons depends on the dynamical characteristics of the local spins. Furthermore, our results suggest the possibility to achieve precise control of spin-transfer-driven magnetization dynamics by tailoring the spectral characteristics of the magnetic systems and of the driving electrons.

36 MATERIALS SCIENCE↗

Optimal Heliostat Assignment Strategy for Multiple-Receiver Systems

Next-generation concentrating solar power concepts currently being developed under the U.S. Department of Energy's Gen3 program include several novel heliostat field and receiver arrangements. Among these concepts are solar fields utilizing multiple receivers or several distinct receiver flux control zones, and each of which has particular power or peak flux constraints. In this paper, we present a linear program that identifies optimal heliostat-to-receiver assignment strategies for multi-receiver or multi-zone solar fields based on detailed calculations made by an optics modeling package. Two distinct problems are addressed: namely, (1) a design problem that chooses the optimal set of heliostats to include in a final layout given receiver constraints and performance, and (2) an operations problem that assigns existing heliostats to a receiver, maximizing field power output while maintaining receiver power constraints. The optimization methodology is integrated into the concentrating solar power tower modeling package SolarPILOTTM, and results are presented showing that heliostat assignment strategies can impact both initial heliostat field layout characteristics and the cost of thermal energy produced by the field. The methodology succeeds in maintaining power requirements but at the expense of producing different flux profiles on each receiver surface. Consequently, the paper also discusses additional measures that are applied to ensure that desirable flux distribution properties are maintained, reducing local flux mean-absolute-deviation values from a baseline of 17% or greater to less than 5% compared to a desired reference flux profile.

41 EE - Solar Energy Technologies Office (EE-4S)↗

Microstructural characterization of a star-linear polymer blend under shear flow by using rheo-SANS

We present an investigation into the dynamic relaxation mechanisms of a polybutadiene blend composed of a four-arm star (10 wt. %) and a linear polymer matrix in the presence of an applied shear flow. Our focus was the response of the star polymer, which cannot be unambiguously assessed via linear viscoelastic measurements since the signature of the star polymer can barely be detected due to the dominant contribution of the linear matrix. By utilizing small-angle neutron scattering (SANS) coupled with a Couette shear device and a deuterated matrix polymer, we investigated the dynamics of the minority star component of the blend. Our results confirm that the stars deform anisotropically with increasing shear rate. We have compared the SANS data with predictions from the well-established scattering adaptation of the state-of-the-art tube model for entangled linear polymer melts undergoing shear, i.e., Graham, Likhtman, Milner, and McLeish (GLaMM) approach, appropriately modified following earlier studies in order to apply to the star. This modified model, GLaMM-R, includes the physics necessary to understand stress relaxation in both the linear and nonlinear flow regimes, i.e., contour length fluctuations, constraint release, convective constraint release, and chain retraction. The full scattering signal is due to the minority star component and, although the contribution of the linear chains is hidden from the neutron scattering, they still influence the star polymer molecular dynamics, with the applied shear rate ranging from approximately 8 to 24 s –1 , below the inverse relaxation time of the linear component. This study provides another confirmation that the combination of rheology and neutron scattering is an indispensable tool for investigating the nonlinear dynamics of complex polymeric systems.

36 MATERIALS SCIENCE↗

Improving Resilience of Bus Bunching Holding Strategy through a Rolling Horizon Approach

Providing public transportation with quality service is critical to attracting more passengers to the system. However, high-demand routes are prone to the so-called bus bunching -- a tendency of buses to group as a consequence of variations in travel times and demands. Bus holding is applied to overcome this effect. In this study, we present a novel method for bus holding in which the control law is based only on the buses' position using a computationally efficient rolling horizon approach. The method uses similar inputs as linear control approaches while not increasing significantly the computational time. However, the method overcomes key a weakness of the linear control approach thanks to the explicit constraint handling that always ensures the control action effectiveness. Simulation experiments in a validation case and a model-specific for a bus rapid transit line in Curitiba, Brazil showed a reduced holding time and improved resilience, delivering more than 20% reduction in delay time accounting for the on-board and station delays.

33 ADVANCED PROPULSION SYSTEMS↗