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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Throughput Analytics of Cloud Networks

A network of virtual machines at cloud server sites connected over virtual IO connections is a flexible, easily deployable, and cost-effective alternative to a physical network infrastructure with dedicated servers connected over leased fiber lines. We study the throughput performance of such a cloud network by collecting measurements over Google Cloud infrastructure spanning multiple continents. To study its ideal performance and impact of packet losses, we utilize its emulation using dedicated servers and connection hardware emulation devices. We compare the measurements over the cloud network to those over its emulation on a testbed. We examine the throughput profiles of both networks as a function of the round trip time and their utilization-concavity coefficients, estimated using measurements for common TCP versions. The throughput profile's concave-convex shape and its coefficient are critical indicators of the network performance, qualitatively and quantitatively, respectively. The results indicate their overall agreement between the production cloud network and its emulation using dedicated connections, and a near optimal throughput performance of the former except for a few under-performing connections. Also, the number of parallel flows is found to be a dominant factor in optimizing the throughput across various conditions and TCP versions.

Phanekham, Derek↗
DOE OSTI2016

WE-AB-209-10: Optimizing the Delivery of Sequential Fluence Maps for Efficient VMAT Delivery

Purpose: To develop an optimization model and solution approach for computing MLC leaf trajectories and dose rates for high quality matching of a set of optimized fluence maps to be delivered sequentially around a patient in a VMAT treatment. Methods: We formulate the fluence map matching problem as a nonlinear optimization problem where time is discretized but dose rates and leaf positions are continuous variables. For a given allotted time, which is allocated across the fluence maps based on the complexity of each fluence map, the optimization problem searches for the best leaf trajectories and dose rates such that the original fluence maps are closely recreated. Constraints include maximum leaf speed, maximum dose rate, and leaf collision avoidance, as well as the constraint that the ending leaf positions for one map are the starting leaf positions for the next map. The resulting model is non-convex but smooth, and therefore we solve it by local searches from a variety of starting positions. We improve solution time by a custom decomposition approach which allows us to decouple the rows of the fluence maps and solve each leaf pair individually. This decomposition also makes the problem easily parallelized. Results: We demonstrate method on a prostate case and a head-and-neck case and show that one can recreate fluence maps to high degree of fidelity in modest total delivery time (minutes). Conclusion: We present a VMAT sequencing method that reproduces optimal fluence maps by searching over a vast number of possible leaf trajectories. By varying the total allotted time given, this approach is the first of its kind to allow users to produce VMAT solutions that span the range of wide-field coarse VMAT deliveries to narrow-field high-MU sliding window-like approaches.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

An adaptive moments-based interface reconstruction using intersection of the cell with one half-plane, two half-planes and a circle

We present a new adaptive moment-of-fluid (A-MOF) interface reconstruction method. It uses the zeroth, first, and second moments of the fragment of material inside a cell of the mesh to construct a shape that approximates the respective material fragment. The new method requires information about the material moments only for the cell under consideration. The adaptive method chooses between shapes obtained by the intersection of the cell with one half-plane, two half-planes, or a circle. The A-MOF method allows to exactly reproduce several convex shapes: corners, filaments, and their concave cell-complements; as well as pieces of the circles and its cell-compliments. Interface reconstruction is formulated as a local (for each cell), non-linear, equality constrained optimization problem, which does not require additional communication and allows for an efficient parallel implementation. In conclusion, we present an extensive set of test problems, both for interface reconstruction on a single cell, and for reconstruction of a variety of shapes on the entire mesh.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Realizability-preserving DG-IMEX method for the two-moment model of fermion transport

Building on the framework of Zhang & Shu [1], [2], we develop a realizability-preserving method to simulate the transport of particles (fermions) through a background material using a two-moment model that evolves the angular moments of a phase space distribution function f . The two-moment model is closed using algebraic moment closures; e.g., as proposed by Cernohorsky & Bludman [3] and Banach & Larecki [4]. Variations of this model have recently been used to simulate neutrino transport in nuclear astrophysics applications, including core-collapse supernovae and compact binary mergers. We employ the discontinuous Galerkin (DG) method for spatial discretization (in part to capture the asymptotic diffusion limit of the model) combined with implicit-explicit (IMEX) time integration to stably bypass short timescales induced by frequent interactions between particles and the background. Appropriate care is taken to ensure the method preserves strict algebraic bounds on the evolved moments (particle density and flux) as dictated by Pauli's exclusion principle, which demands a bounded distribution function (i.e., f ϵ [0,1]). This realizability-preserving scheme combines a suitable CFL condition, a realizability-enforcing limiter, a closure procedure based on Fermi-Dirac statistics, and an IMEX scheme whose stages can be written as a convex combination of forward Euler steps combined with a backward Euler step. The IMEX scheme is formally only first-order accurate, but works well in the diffusion limit, and — without interactions with the background — reduces to the optimal second-order strong stability-preserving explicit Runge-Kutta scheme of Shu & Osher [5]. Numerical results demonstrate the realizability-preserving properties of the scheme. As a result, we also demonstrate that the use of algebraic moment closures not based on Fermi-Dirac statistics can lead to unphysical moments in the context of fermion transport.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1981

An algorithm for the rapid location of an extreme of a function subject only to geometric restrictions

The requirements of symmetry and convexity in the application of algorithms for the minimization or maximization of a function are discussed. It is argued that if a function of a single variable is convex and symmetric in a neighborhood of an extremum, the extremum may be approximated to the precision that increases by at least a power of two per functional evaluation. The procedure may be used to drive a complex optimization procedure in the multivariate area estimation problem encountered in remote sensing.

Terrell, G. R.↗
DOE OSTI2025

Optimizing the design and operation of water networks: Two decomposition approaches

We consider the design and operation of water networks simultaneously. Water network problems can be divided into two categories: the design problem and the operation problem. The design problem involves determining the appropriate pipe sizing and placements of pump stations, while the operation problem involves scheduling pump stations over multiple time periods to account for changes in supply and demand. Our focus is on networks that involve water co-produced with oil and gas. While solving the optimization formulation for such networks, we found that obtaining a primal (feasible) solution is more challenging than obtaining dual bounds using off-the-shelf mixed-integer nonlinear programming solvers. Therefore, we propose two methods to obtain good primal solutions. One method involves a decomposition framework that utilizes a convex reformulation, while the other is based on time decomposition. To test our proposed methods, we conduct computational experiments on a network derived from the PARETO case study.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Multi-variance replica exchange SGMCMC for inverse and forward problems via Bayesian PINN

Physics-informed neural network (PINN) has been successfully applied in solving a variety of nonlinear non-convex forward and inverse problems. However, the training is challenging because of the non-convex loss functions and the multiple optima in the Bayesian inverse problem. In this work, we propose a multi-variance replica exchange stochastic gradient Langevin dynamics method to tackle the challenge of the multiple local optima in the optimization and the challenge of the multiple modal posterior distribution in the inverse problem. Replica exchange methods are capable of escaping from the local traps and accelerating the convergence; two chains with different temperatures are designed where the low temperature chain aims for the local convergence, and the target of the high temperature chain is to travel globally and explore the whole loss function entropy landscape. However, it may not be efficient to solve mathematical inversion problems by using the vanilla replica method directly since the method doubles the computational cost in evaluating the forward solvers (likelihood functions) in the two chains. To address this issue, we propose to make different assumptions on the energy function estimation and this facilities one to use solvers of different fidelities in the likelihood function evaluation. More precisely, one can use a solver with low fidelity in the high temperature chain while using a solver with high fidelity in the low temperature chain. Our proposed method significantly lowers the computational cost in the high temperature chain, meanwhile preserving the accuracy and converging very fast. Here we give an unbiased estimate of the swapping rate and give an estimation of the discretization error of the scheme. To verify our idea, we design and solve four inverse problems which have multiple modes. The proposed method is also employed to train the Bayesian PINN to solve the forward and inverse problems; faster and more accurate convergence has been observed when compared to the stochastic gradient Langevin dynamics (SGLD) method and vanilla replica exchange methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

The Early Exercise Premium Representation for American Options on Multiply Assets

In the paper we consider the problem of valuation of American options written on dividend-paying assets whose price dynamics follow the classical multidimensional Black and Scholes model. We provide a general early exercise premium representation formula for options with payoff functions which are convex or satisfy mild regularity assumptions. Examples include index options, spread options, call on max options, put on min options, multiply strike options and power-product options. In the proof of the formula we exploit close connections between the optimal stopping problems associated with valuation of American options, obstacle problems and reflected backward stochastic differential equations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

gLaSDI: Parametric physics-informed greedy latent space dynamics identification

A parametric adaptive physics-informed greedy Latent Space Dynamics Identification (gLaSDI) method is proposed for accurate, efficient, and robust data-driven reduced-order modeling of high-dimensional nonlinear dynamical systems. In the proposed gLaSDI framework, an autoencoder discovers intrinsic nonlinear latent representations of high-dimensional data, while dynamics identification (DI) models capture local latent-space dynamics. Here, an interactive training algorithm is adopted for the autoencoder and local DI models, which enables identification of simple latent-space dynamics and enhances accuracy and efficiency of data-driven reduced-order modeling. To maximize and accelerate the exploration of the parameter space for the optimal model performance, an adaptive greedy sampling algorithm integrated with a physics-informed residual-based error indicator and random-subset evaluation is introduced to search for the optimal training samples on the fly. Further, to exploit local latent-space dynamics captured by the local DI models for an improved modeling accuracy with a minimum number of local DI models in the parameter space, a -nearest neighbor convex interpolation scheme is employed. The effectiveness of the proposed framework is demonstrated by modeling various nonlinear dynamical problems, including Burgers equations, nonlinear heat conduction, and radial advection. The proposed adaptive greedy sampling outperforms the conventional predefined uniform sampling in terms of accuracy. Compared with the high-fidelity models, gLaSDI achieves 17 to 2,658× speed-up with 1 to 5% relative errors.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Roles of Chemical Functionality and Pore Curvature in the Design of Nanoporous Proton Conductors

Nanoporous proton-transporting media are critical components in fuel cells and other electrochemical devices, yet general molecular design criteria for new materials with enhanced performance remain obscure. Aqueous lyotropic liquid crystals (LLCs) comprise a platform for detailed studies of the molecular-level features governing proton transport in monodisperse, water-filled nanopores lined with well-defined chemical functionalities. Here, we report new alkylsulfonic acid LLCs that exhibit H+ conductivities as high as σ = 380 mS/cm at 80°C, which rival those of more acidic, perfluorinated polymers, thus demonstrating that the acidity of the pore functionality is not the sole determinant of proton transport. Direct experimental comparisons of LLCs with convex and concave nanopores of similar dimensions indicate that H+ conductivities therein sensitively depend on the hydration state of the acid functionalities and the pore curvature. These experiments suggest that judicious manipulation of pore curvature provides a new means for optimizing the activities of proton-exchange membranes and nanoporous solid acid catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hierarchical Distributed Optimal Power Flow of HV and MV Distribution Networks With Continuous and Discrete Devices

With large-scale distributed photovoltaics (PVs) being integrated into distribution networks (DNs), coordinated optimal power flow (OPF) of high voltage (HV) and medium voltage (MV) DNs should be investigated to optimally dispatch the distributed PVs and other network devices. Here, this paper presents a hierarchical distributed OPF method for HV and MV DNs with on-load tap changers, reactive power compensators, feeder switches and distributed PVs. A hierarchical master-slave control architecture is applied to implement coordinated OPF of two-layer DNs. The HV master problem and MV subproblems are transformed into mixed-integer convex problems respectively with second order cone programming and LinDistFlow approximation. Since there is no efficient distributed algorithm to solve such OPF models with integer subproblems, a novel distributed algorithm is proposed in this paper to efficiently solve the hierarchical coordinated OPF model with integer subproblems in a distributed manner. In the proposed algorithm, the coordinated OPF model is solved in a branch-and-bound framework, where in each branch node generalized Benders decomposition (GBD) algorithm is applied to decompose the coordinated OPF model into a master problem and relaxed subproblems and solves them iteratively to get optimal solution. The GBD optimal and feasible cutting planes generated in a branch node are proved to be valid for its descendants. Moreover, three acceleration techniques are introduced into the proposed algorithm to improve computational efficiency. Finally, the effectiveness and accuracy of the proposed method are verified via simulation tests in Jinzhai DNs of China.

42 ENGINEERING↗
DOE OSTI2022

Natural gas maximal load delivery for multi-contingency analysis

An increasing dependence on natural gas has amplified existing vulnerabilities to the power grid, including disruptions to gas transmission networks from natural and man-made disasters. To address the operational challenges arising from these disruptions, we, in this study, consider the problem of estimating the steady-state operating capacity of a damaged gas pipeline network while ensuring the maximal delivery of load. Specifically, we formulate the mixed-integer nonconvex maximal load delivery (MLD) problem, which proves difficult to solve on large-scale networks. To address this challenge, we present a relaxation of the MLD problem and use it to determine bounds on the transport capacity of a gas pipeline system. A rigorous computational evaluation over network models ranging in size from 11 to 4,197 junctions shows that the relaxation-based method is suitable for analyzing the impacts of multi-contingency network disruptions, often converging to the optimal solution of the relaxation in less than ten seconds.

03 NATURAL GAS↗
NASA NTRS1997

Dynamic Flow Management Problems in Air Transportation

In 1995, over six hundred thousand licensed pilots flew nearly thirty-five million flights into over eighteen thousand U.S. airports, logging more than 519 billion passenger miles. Since demand for air travel has increased by more than 50% in the last decade while capacity has stagnated, congestion is a problem of undeniable practical significance. In this thesis, we will develop optimization techniques that reduce the impact of congestion on the national airspace. We start by determining the optimal release times for flights into the airspace and the optimal speed adjustment while airborne taking into account the capacitated airspace. This is called the Air Traffic Flow Management Problem (TFMP). We address the complexity, showing that it is NP-hard. We build an integer programming formulation that is quite strong as some of the proposed inequalities are facet defining for the convex hull of solutions. For practical problems, the solutions of the LP relaxation of the TFMP are very often integral. In essence, we reduce the problem to efficiently solving large scale linear programming problems. Thus, the computation times are reasonably small for large scale, practical problems involving thousands of flights. Next, we address the problem of determining how to reroute aircraft in the airspace system when faced with dynamically changing weather conditions. This is called the Air Traffic Flow Management Rerouting Problem (TFMRP) We present an integrated mathematical programming approach for the TFMRP, which utilizes several methodologies, in order to minimize delay costs. In order to address the high dimensionality, we present an aggregate model, in which we formulate the TFMRP as a multicommodity, integer, dynamic network flow problem with certain side constraints. Using Lagrangian relaxation, we generate aggregate flows that are decomposed into a collection of flight paths using a randomized rounding heuristic. This collection of paths is used in a packing integer programming formulation, the solution of which generates feasible and near-optimal routes for individual flights. The algorithm, termed the Lagrangian Generation Algorithm, is used to solve practical problems in the southwestern portion of United States in which the solutions are within 1% of the corresponding lower bounds.

Patterson, Sarah Stock↗
DOE OSTI2019

Extended virtual element method for the Laplace problem with singularities and discontinuities

In this paper, we propose the extended virtual element method (X-VEM) to treat singularities and crack discontinuities that arise in the Laplace problem. The virtual element method (VEM) is a stabilized Galerkin formulation on arbitrary polytopal meshes, wherein the basis functions are implicit (virtual)—they are not known explicitly nor do they need to be computed within the problem domain. In this work, suitable projection operators are used to decompose the bilinear form on each element into two parts: a consistent term that reproduces the first-order polynomial space and a correction term that ensures stability. A similar approach is pursued in the X-VEM with a few notable extensions. To capture singularities and discontinuities in the discrete space, we augment the standard virtual element space with an additional contribution that consists of the product of virtual nodal basis (partition-of-unity) functions with enrichment functions. For discontinuities, basis functions are discontinuous across the crack and for singularities a weakly singular enrichment function that satisfies the Laplace equation is chosen. For the Laplace problem with a singularity, we devise an extended projector that maps functions that lie in the extended virtual element space onto linear polynomials and the enrichment function, whereas for the discontinuous problem, the consistent element stiffness matrix has a block-structure that is readily computed. An adaptive homogeneous numerical integration method is used to accurately and efficiently (no element-partitioning is required) compute integrals with integrands that are weakly singular. Once the element projection matrix is computed, the same steps as in the standard VEM are followed to compute the element stabilization matrix. Numerical experiments are performed on quadrilateral and polygonal (convex and nonconvex elements) meshes for the problem of an $\textit{L}$-shaped domain with a corner singularity and the problem of a cracked membrane under mode III loading, and results are presented that affirm the sound accuracy and demonstrate the optimal rates of convergence in the $\textit{L}^2$ norm and energy of the proposed method.

42 ENGINEERING↗
DOE OSTI2026

A variational framework for residual-based adaptivity in neural PDE solvers and operator learning

Residual-based adaptive strategies are widely used in scientific machine learning yet remain largely heuristic. We introduce a variational framework that formalizes these methods through convex transformations of the residual, where different transformations correspond to distinct objective functionals. For instance, exponential weights target uniform error minimization, while linear weights recover quadratic error minimization. This perspective reveals adaptive weighting as a means of selecting sampling distributions that optimize a primal objective, directly linking discretization choices to error metrics. This principled approach yields three key benefits: it enables systematic design of adaptive schemes, reduces discretization error by lowering estimator variance, and enhances learning dynamics by improving gradient signal-to-noise ratio. Extending the framework to operator learning, we demonstrate substantial performance gains across diverse optimizers and architectures. Our results provide a theoretical perspective for residual-based adaptivity and establish a foundation for principled discretization and training.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2003

Imparting Desired Attributes by Optimization in Structural Design

Commonly available optimization methods typically produce a single optimal design as a Constrained minimum of a particular objective function. However, in engineering design practice it is quite often important to explore as much of the design space as possible with respect to many attributes to find out what behaviors are possible and not possible within the initially adopted design concept. The paper shows that the very simple method of the sum of objectives is useful for such exploration. By geometrical argument it is demonstrated that if every weighting coefficient is allowed to change its magnitude and its sign then the method returns a set of designs that are all feasible, diverse in their attributes, and include the Pareto and non-Pareto solutions, at least for convex cases. Numerical examples in the paper include a case of an aircraft wing structural box with thousands of degrees of freedom and constraints, and over 100 design variables, whose attributes are structural mass, volume, displacement, and frequency. The method is inherently suitable for parallel, coarse-grained implementation that enables exploration of the design space in the elapsed time of a single structural optimization.

Sobieszczanski-Sobieski, Jaroslaw↗
DOE OSTI2020

Exponential Decay in the Sensitivity Analysis of Nonlinear Dynamic Programming

In this report, we study the sensitivity of discrete-time dynamic programs with nonlinear dynamics and objective to perturbations in the initial conditions and reference parameters. Under uniform controllability and boundedness assumptions for the problem data, we prove that the directional derivative of the optimal state and control at time $k$, $x^*_k$, and $u^*_k$, with respect to the reference signal at time $i$, $d_i$, will have exponential decay in terms of $|k-i|$ with a decay rate $\rho$ independent of the temporal horizon length. The key technical step is to prove that a version of the convexification approach proposed by Verschueren et al. can be applied to the KKT conditions and results in a convex quadratic program with uniformly bounded data. In turn, Riccati techniques can be further employed to obtain the sensitivity result, borne from the observation that the directional derivatives are solutions of quadratic programs with structure similar to the KKT conditions themselves. We validate our findings with numerical experiments on a small nonlinear, nonconvex, dynamic program.

97 MATHEMATICS AND COMPUTING↗