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DOE OSTI2024

Differentiable Multiphysics Codes: A Breakthrough Technology for Simulation and Computing

This document summarizes the findings of a strategic planning exercise commissioned by the Weapons Simulation and Computing, Computational Physics (WSC/CP) program at the Lawrence Livermore National Laboratory (LLNL) in FY24. During the year, the committee met with multiple stakeholder communities to gather input, opinions, suggestions and concerns which have been incorporated throughout this document. The key findings from this exercise are summarized: • The development of multiphysics modelling and simulation (mod/sim) codes and software technologies, their deployment on exascale compute platforms, and their broad adoption across the NNSA is a major success of the Advanced Simulation and Computing (ASC) program and the Exascale Computing Project (ECP). Sustained investment in these core technologies is essential. • Today’s state of the art involves running ensembles of O(100K) simulations to perform uncertainty quantification (UQ) and design studies using multiple statistical methods such as Bayesian optimization to understand sensitivities of our models and explore parameterized design spaces. Even with exascale computing, we are practically limited to O(10) parameters in these studies since the number of simulations required to sample the space scales exponentially with the number of design parameters. • The data from these simulation ensembles is increasingly being used to train machine learned (ML) surrogates (or reduced order models, ROMs) which can then be used for optimization or real time design exploration. However, the trained surrogates are still limited in the number of parameters they can represent due to the sampling limitations previously noted. • Augmenting our suite of integrated multiphysics simulation codes, both current and emerging, with the ability to compute gradients (solution derivatives) of arbitrary simulation outputs with respect to (some or all) simulation inputs would be a breakthrough technology, opening the door to a new era of efficient and automated inverse design based on verified and validated mod/sim capabilities. • This capability, which we refer to as differentiable multiphysics codes (DMCs), would revolutionize both UQ and optimization studies by breaking the curse of dimensionality that presently limits our “gradient-free” ensemble based computing approach. A similar breakthrough occurred in the AI/ML community once the ability to compute gradients of arbitrary loss functions using back-propagation became commonplace. Gradient information from the multiphysics codes can also be used to dramatically improve the efficiency and scale of training of ML/ROM surrogates for rapid assessments. • Achieving this in our suite of codes will be a grand challenge, similar to the amount of effort that was required to transition from CPU to GPU computing. It will require buy-in from the entire WSC/CP program and beyond, including all integrated codes, physics and engineering models, third-party library dependencies and performance portability abstractions. It will also require investment in research and development of numerical methods for computing adjoints of coupled physics across multiple adaptively refined moving meshes and of stochastic (Monte Carlo) and mesh free (SPH) methods. • New software and numerical techniques, largely pioneered by the AI/ML community, make this feasible. Chief among these is automatic differentiation (AD), the ability to employ AD at point-wise locations in a physics calculation (instead of traditional black-box approaches) and the ability to perform “back-propagation in time” (or reverse mode AD) for non-linear partial differential equations (PDEs). Fundamentally, the conclusion of this strategic planning exercise is that the time is right to undertake a large scale effort in WSC, centered on the existing integrated codes, to continue the natural evolution of mod/sim in the age of AI/ML. Instead of attempting to replace mod/sim with purely data driven AI/ML models, we believe the key to success is to integrate AI/ML by building on top of the decades of hard-won knowledge and the verified/validated multiphysics modelling capability that is the hallmark of the ASC program.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2013

Colloid Transport in Saturated Porous Media: Elimination of Attachment Efficiency in a New Colloid Transport Model

A new colloid transport model is introduced that is conceptually simple but captures the essential features of complicated attachment and detachment behavior of colloids when conditions of secondary minimum attachment exist. This model eliminates the empirical concept of collision efficiency; the attachment rate is computed directly from colloid filtration theory. Also, a new paradigm for colloid detachment based on colloid population heterogeneity is introduced. Assuming the dispersion coefficient can be estimated from tracer behavior, this model has only two fitting parameters: (1) the fraction of colloids that attach irreversibly and (2) the rate at which reversibly attached colloids leave the surface. These two parameters were correlated to physical parameters that control colloid transport such as the depth of the secondary minimum and pore water velocity. Given this correlation, the model serves as a heuristic tool for exploring the influence of physical parameters such as surface potential and fluid velocity on colloid transport. This model can be extended to heterogeneous systems characterized by both primary and secondary minimum deposition by simply increasing the fraction of colloids that attach irreversibly.

Landkamer, Lee L.↗

DOE OSTI2018

Bis-(2-Hydroxybenzylidene)-1H-Pyrazole 3,5-Dicarbohydrazide as a Novel Chemosensor for the Detection of Endogenous Zinc: A Fluorometric Study

The study reports synthesis and photophysical studies of a new zinc sensing pyrazole scaffold structurally characterized to be bis(2-hydroxybenzylidene)-1H-pyrazole-3,5-dicarbohydrazide (PHSA). Excitation of the probe at 330 nm results in an emission band at 417 nm which ratiometrically red shifts to 466 nm upon Zn{sup 2+} addition in an unprecedented way. The photo induced electron transfer (PET) coupled intramolecular charge transfer (ICT) working for a dual-channel fluorescence emission pathway is observed and studies were supported with density functional theory and NMR titration experiments. The probe exhibited dissociation constant of 1.2156 and detection limit as low as 992 nM. The cytotoxic effects of the probe on 60 tumour cell lines were tested. The intracellular zinc sensing with reversible binding potential is verified with fluorescence microscopy experiment.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

A Two-Stage Approach for PV Inverter Engagement in Power Factor Correction and Voltage Regulation

The rapid integration of distributed energy resources, like solar photovoltaics (PVs), can lead to overvolt-age challenges due to reverse power flow and a noticeable decrease in power factor at the substation interface. While existing literature extensively explores utilizing smart inverter capabilities for reactive power flexibility using a volt-var curve (VVC), obtaining time-varying operating points of such curves in real-time is challenging due to computational demands and communication requirements. Similarly, employing optimization-based approaches for reactive power control and active voltage regulation in large-scale distribution feeders is difficult due to the complexity of the problem and the challenges in effectively engaging customer-owned resources. This paper proposes a two-stage strategy to harness smart inverters for reactive power support. The first stage formulates short-term planning by optimally designing VVCs (on a daily or hourly basis) for large-scale solar PVs based on projected system needs and communicating optimal curves to smart inverters in advance. Subsequently, the second stage employs a transactive-based method to involve customer-owned PVs for reactive power support, effectively enhancing overall system performance and addressing real-time demands. In conclusion, the efficacy of this approach will be demonstrated using real-world distribution circuits provided by Vermont Electric Power Company (VELCO) and Vermont Electric Cooperative (VEC).

Poudel, Shiva [Pacific Northwest National Laborato↗

DOE OSTI2022

Self-assembly of nanocrystals into strongly electronically coupled all-inorganic supercrystals

Colloidal nanocrystals of metals, semiconductors, and other functional materials can self-assemble into long-range ordered crystalline and quasicrystalline phases, but insulating organic surface ligands prevent the development of collective electronic states in ordered nanocrystal assemblies. We reversibly self-assembled colloidal nanocrystals of gold, platinum, nickel, lead sulfide, and lead selenide with conductive inorganic ligands into supercrystals exhibiting optical and electronic properties consistent with strong electronic coupling between the constituent nanocrystals. The phase behavior of charge-stabilized nanocrystals can be rationalized and navigated with phase diagrams computed for particles interacting through short-range attractive potentials. By finely tuning interparticle interactions, the assembly was directed either through one-step nucleation or nonclassical two-step nucleation pathways. In the latter case, the nucleation was preceded by the formation of two metastable colloidal fluids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Dimensionality Reduction Library v 0.2

Dimensionality Reduction Library is a C++ library for dimensionality reduction. In the context of this library, dimensionality reduction is considered to consist of 1)estimation of the intrinsic dimensionality using sampled data, 2) Finding maps that reduce the dimensionality of data (forward map) or increase the dimensionality of data (reverse map) and 3) mapping arbitray coordinates to high and low dimensionalities. The library is intended to provide a consistent interface to multiple dimensionality reduction algorithms with an efficient C++ interface that runs efficiently on multicore architectures. A few routines have been optimized with an option for GPU acceleration or distributed computation. Currently the library offers intrinsic dimensionality estimation using point-PCA reconstruction error and/ residual variance. The following dimensionality reduction methods have been implemented: Principal Component Analysis Multidimensional Scaling Locally Linear Embedding IsoMap Autoencoder Neutral Networks An executable is also supplied that can be built to allow for command-line access to the library routines. A description for an application of the library for molecular structure analysis has been published.

BROWN, WILLIAM↗

NASA NTRS1978

Ground winds and winds aloft for Edwards AFB, California (1978 revision)

Ground level runway wind statistics for the Edwards AFB, California area are presented. Crosswind, headwind, tailwind, and headwind reversal percentage frequencies are given with respect to month and hour for the two major Edwards AFB runways. Also presented are Edwards AFB bivariate normal wind statistics for a 90 degree flight azimuth for altitudes 0 through 27 km. Wind probability distributions and statistics for any rotation of axes can be computed from the five given parameters.

Johnson, D. L.↗

NASA NTRS1984

Direction Judgement Errors in Perspective Displays

Spatial information transfer characteristics of perspective situation displays were investigated by having eight subjects judge the directions of displayed targets relative to a fixed position in the center of computer generated perspective scenes. Their errors in judging azimuth angles varied sinusoidally with the azimuth of the targets. Errors alternated between clockwise and counterclock wise from one direction quadrant to the next. As the perspective geometry was varied between telephoto lens and wide angle lens views, the direction of error gradually reversed in all quadrants. The results can be explained by systematic differences between the three-dimensional stimulus angles and the perspective projections of those angles onto the display screen.

Mcgreevy, M. W.↗

NASA NTRS1999

Detailed Studies on the Structure and Dynamics of Reacting Dusty Flows at Normal and Microgravity

Dusty reacting flows are of particular interest for a wide range of applications. Inert particles can alter the flammability and extinction limits of a combustible mixture. Reacting particles can release substantial amount of heat and can be used either for power generation or propulsion. Accumulation of combustible particles in air can result in explosions which, for example, can occur in grain elevators, during lumber milling and in mine galleries. Furthermore, inert particles are used as flow velocity markers in reacting flows, and their velocity is measured by non-intrusive laser diagnostic techniques. Despite their importance, dusty reacting flows have been less studied and understood compared to gas phase as well as sprays. The addition of solid particles in a flowing gas stream can lead to strong couplings between the two phases, which can be of dynamic, thermal, and chemical nature. The dynamic coupling between the two phases is caused by the inertia that causes the phases to move with different velocities. Furthermore, gravitational, thermophoretic, photophoretic, electrophoretic, diffusiophoretic, centrifugal, and magnetic forces can be exerted on the particles. In general, magnetic, electrophoretic, centrifugal, photophoretic, and diffusiophoretic can be neglected. On the other hand, thermophoretic forces, caused by steep temperature gradients, can be important. The gravitational forces are almost always present and can affect the dynamic response of large particles. Understanding and quantifying the chemical coupling between two phases is a challenging task. However, all reacting particles begin this process as inert particles, and they must be heated before they participate in the combustion process. Thus, one must first understand the interactions of inert particles in a combustion environment. The in-detail understanding of the dynamics and structure of dusty flows can be only advanced by considering simple flow geometries such as the opposed-jet, stagnation-type. In such configurations the imposed strain rate is well characterized, and the in-depth understanding of the details of the physico-chemical processes can be systematically obtained. A number of computational and experimental studies on spray and particle flows have been conducted in stagnation-type configurations. Numerically, the need for a hybrid Eulerian-Lagrangian approach has been identified by Continillo and Sirignano, and the use of such approach has allowed for the prediction of the phenomenon of droplet flow reversal. Gomez and Rosner have conducted a detailed study on the particle response in the opposed-jet configuration, and the particle thermophoretic diffusivities were determined experimentally. Sung, Law and co-workers have conducted numerical studies on the effect of strain rate and temperature gradients on the dynamics of inert particles, as a way of understanding potential errors in experimental LDV data that may arise from thermophoretic forces. This investigation is a combined experimental and numerical study on the details of reacting dusty flows. The specific tasks are: (1) Experimental determination of laminar flame speeds, and extinction strain rates of dusty flows at normal- and micro-gravity as functions of the particle type, particle initial diameter, particle initial number density, and gas phase chemical composition; (2) Detailed numerical simulation of the experiments. Results are compared with experiments and the adequacy of theoretical models is assessed; and (3) Provision of enhanced insight into the thermo-chemical coupling between the two phases.

Andac, M. Gurhan↗

NASA NTRS2019

Modern Modal Testing: A Cautionary Tale

Over the past 50 years, great advances have been achieved in both analytical modal analysis (i.e. finite element models and analysis) and experimental modal analysis (i.e. modal testing) in aerospace and other fields. With the advent of more powerful computers, higher performance instrumentation and data acquisition systems, and powerful linear modal extraction tools, analysts and test engineers have a breadth and depth of technical resources only dreamed of by our predecessors. However, some observed recent trends indicate that hard lessons learned are being forgotten or ignored, and possibly fundamental concepts are not being understood. These trends have the potential of leading to the degradation of the quality of and confidence in both analytical and test results. These trends are a making of our own doing, and directly related to having ever more powerful computers, programmatic budgetary pressures to limit analysis and testing, and technical capital loss due to the retirement of the senior component of a bimodal workforce. This paper endeavors to highlight some of the most important lessons learned, common pitfalls to hopefully avoid, and potential steps that may be taken to help reverse this trend.

bimodal workforce↗

NASA NTRS2019

Modern Modal Testing: A Cautionary Tale IMAC XXVII

bimodal workforce↗

DOE OSTI2013

Systems and methods for modeling and analyzing networks

The systems and methods described herein utilize a probabilistic modeling framework for reverse engineering an ensemble of causal models, from data and then forward simulating the ensemble of models to analyze and predict the behavior of the network. In certain embodiments, the systems and methods described herein include data-driven techniques for developing causal models for biological networks. Causal network models include computational representations of the causal relationships between independent variables such as a compound of interest and dependent variables such as measured DNA alterations, changes in mRNA, protein, and metabolites to phenotypic readouts of efficacy and toxicity.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Reversible Gene Drive Mechanism Utilizing Trana Inactivating Paramutatlons In Insects (paramutale 0.9)

The paramutate software package Is a tool to calculate the genotyplc and phenotyplc propagation of a gene drive that can be silenced with a homologuus trans-Inactivating panmutatlon, ln dlptera or other species with a slmUar-acttng pl RNA system/Plwi pathway. Method of SolaUon: paramutate uses rults of Mendelian, gene drive (I.e.. stimulated conversion), and maternal Inheritance to compute the propaptlon of a notional gene drive construct and Its trans-lnactlvat1n1 paramutatlon, throu1b a panmlctlc, fixed-size population reproducing In synchronous generations.

Drocco, JefferyA.↗

DOE OSTI2017

Reversible Gene Drive Mechanism Utilizing Trana Inactivating Paramutatlons In Insects (paramutale 0.9)

Drocco, Jeffery A.↗

DOE OSTI2015

Agent-based model forecasts aging of the population of people who inject drugs in metropolitan Chicago and changing prevalence of hepatitis C infections

People who inject drugs (PWID) are at high risk for blood-borne pathogens transmitted during the sharing of contaminated injection equipment, particularly hepatitis C virus (HCV). HCV prevalence is influenced by a complex interplay of drug-use behaviors, social networks, and geography, as well as the availability of interventions, such as needle exchange programs. To adequately address this complexity in HCV epidemic forecasting, we have developed a computational model, the Agent-based Pathogen Kinetics model (APK). APK simulates the PWID population in metropolitan Chicago, including the social interactions that result in HCV infection. We used multiple empirical data sources on Chicago PWID to build a spatial distribution of an in silico PWID population and modeled networks among the PWID by considering the geography of the city and its suburbs. APK was validated against 2012 empirical data (the latest available) and shown to agree with network and epidemiological surveys to within 1%. For the period 2010–2020, APK forecasts a decline in HCV prevalence of 0.8% per year from 44(±2)% to 36(±5)%, although some sub-populations would continue to have relatively high prevalence, including Non-Hispanic Blacks, 48(±5)%. The rate of decline will be lowest in Non-Hispanic Whites and we find, in a reversal of historical trends, that incidence among non-Hispanic Whites would exceed incidence among Non-Hispanic Blacks (0.66 per 100 per years vs 0.17 per 100 person years). APK also forecasts an increase in PWID mean age from 35(±1) to 40(±2) with a corresponding increase from 59(±2)% to 80(±6)% in the proportion of the population >30 years old. Our research highlight the importance of analyzing sub-populations in disease predictions, the utility of computer simulation for analyzing demographic and health trends among PWID and serve as a tool for guiding intervention and prevention strategies in Chicago, and other major cities.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

A Combined Computational and Mathematical Analysis of Interconnect Fatigue Potential in Photovoltaic Modules

A finite element model of a 60-cell monocrystalline silicon glass-polymer photovoltaic module was simulated with ±1.0 kPa and ±2.4 kPa loads applied to the glass to calculate the deformation under load. Cell-to-cell displacements were used to approximate interconnect strain and stress. A mathematical fatigue cycle life relation was fitted to data for the interconnect material (copper), to generate a life prediction at each interconnect location based on the local stress means, reversal extents, and amplitudes. Interconnect stress was found to be significantly asymmetric about zero despite symmetric positive and negative module loads due to laminate thickness offsets about the neutral plane and the effects of module framing. Cycle life results indicated that interconnect fatigue failure was unlikely to occur over a 30-year lifetime of conservative wind and snow load cycles since the typical cell design feature of leaving some unconstrained length between the cell edge and first solder pad increases the effective gauge length and decreases the stress levels below the material endurance limit. Follow-up analyses found that 3.6 mm and 6.4 mm were the minimum unconstrained lengths required to survive the assumed lifetime of wind and snow cycles, respectively, confirming that typical industrial module constructions with 8–15 mm unconstrained lengths should survive conservatively. Notably, large magnitude, low-cycle snow loading was consistently the limiting factor requiring a longer unconstrained interconnect length. Finally, insights and workflows from this study inform module interconnection design limits for survival against mechanical fatigue in deployment environments.

14 SOLAR ENERGY↗

DOE OSTI2023

MHD simulation on magnetic compression of field reversed configurations with NIMROD

Abstract Magnetic compression has long been proposed a promising method for plasma heating in a field reversed configuration (FRC). However, it remains a challenge to fully understand the physical mechanisms underlying the compression process, due to its highly dynamic nature beyond the one-dimensional (1D) adiabatic theory model (Spencer et al 1983 Phys. Fluids 26 1564). In this work, magnetohydrodynamics simulations on the magnetic compression of FRCs using the NIMROD code (Sovinec et al 2004 J. Comput. Phys. 195 355) and their comparisons with the 1D theory have been performed. The effects of the assumptions of the theory on the compression process have been explored, and the detailed profiles of the FRC during compression have been investigated. The pressure evolution agrees with the theoretical prediction under various initial conditions. The axial contraction of the FRC can be affected by the initial density profile and the ramping rate of the compression magnetic field, but the theoretical predictions on the FRC’s length in general and the relation r s = 2 r o in particular hold approximately well during the whole compression process, where r s is the major radius of FRC separatrix and r o is that of the magnetic axis. The evolutions of the density and temperature can be affected significantly by the initial equilibrium profile and the ramping rate of the compression magnetic field. During the compression, the major radius of the FRC is another parameter that is susceptible to the ramping rate of the compression field. Basically, for the same magnetic compression ratio, the peak density is higher and the FRC’s radius r s is smaller than the theoretical predictions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Beneficial effects of paeoniflorin on osteoporosis induced by high-carbohydrate, high-fat diet-associated hyperlipidemia in vivo

Highlights: • Paeoniflorin significantly improved the serum lipid profile. • Paeoniflorin restored trabecular and cortical parameters, and the biomechanical strength. • Paeoniflorin reversed the hyperlipidemia associated-symptoms in the rat model. Osteoporosis is linked to reduced bone mineral density (BMD) as a major risk factor for fragility fractures. Recent studies indicated an association between BMD and abnormally elevated lipid levels in blood as common indicators for hyperlipidemia. In this study, we assessed the protective effect of paeoniflorin, a phytochemical compound with multiple pharmacological activities, against hyperlipidemia-induced osteoporosis in rats fed a high-carbohydrate, high-fat diet (HCHF). The special diet-fed rats were subjected to an 8-week treatment with either paeoniflorin (20 mg/kg, daily) or vehicle. The control group received a normal diet during the entire study. At study conclusion, serum markers of lipid metabolism and bone turnover were measured. Bone strength was assessed by biomechanical testing, and femurs were scanned using micro-computed tomography to analyze trabecular and cortical bone structure. Interestingly, paeoniflorin controlled the serum lipid profile by significantly decreasing HCHF-induced high levels of total cholesterol, triglyceride, and low-density lipoprotein cholesterol. Paeoniflorin significantly improved trabecular and cortical parameters as well as femur length and width that were negatively affected by HCHF diet. Biomechanical strength testing showed that femurs of HCHF diet-fed rats endured significantly lower force but higher displacement and strain than those of control rats, whereas paeoniflorin reversed the negative effects. Moreover, paeoniflorin rescued osteoblast differentiation and cell spreading activities along with bone turnover markers. In conclusion, HCHF-induced hyperlipidemia caused adverse effects on the bone that were rescued by paeoniflorin treatment.

60 APPLIED LIFE SCIENCES↗