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DOE OSTI2013

Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure. Based on a definition of the system volume as that enclosed within an electronic density isosurface [M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Phys. Rev. Lett.94, 145501 (2005)], it supports both geometry optimizations and molecular dynamics simulations. We introduce an approach for calibrating the parameters defining the volume in the context of geometry optimizations and discuss their significance. Results in good agreement with simulations using explicit solvents are obtained, validating our approach. Size-dependent pressure-induced structural transformations and variations in the energy gap of hydrogenated silicon nanocrystals are investigated, including one comparable in size to recent experiments. A detailed analysis of the polyamorphic transformations reveals three types of amorphous structures and their persistence on depressurization is assessed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Towards an Introspective Dynamic Model of Globally Distributed Computing Infrastructures

Large-scale scientific collaborations like ATLAS, Belle II, CMS, DUNE, and others involve hundreds of research institutes and thousands of researchers spread across the globe. These experiments generate petabytes of data, with volumes soon expected to reach exabytes. Consequently, there is a growing need for computation, including structured data processing from raw data to consumer-ready derived data, extensive Monte Carlo simulation campaigns, and a wide range of end-user analysis. To manage these computational and storage demands, centralized workflow and data management systems are implemented. However, decisions regarding data placement and payload allocation are often made disjointly and via heuristic means. A significant obstacle in adopting more effective heuristic or AI-driven solutions is the absence of a quick and reliable introspective dynamic model to evaluate and refine alternative approaches. In this study, we aim to develop such an interactive system using real-world data. By examining job execution records from the PanDA workflow management system, we have pinpointed key performance indicators such as queuing time, error rate, and the extent of remote data access. The dataset includes five months of activity. Additionally, we are creating a generative AI model to simulate time series of payloads, which incorporate visible features like category, event count, and submitting group, as well as hidden features like the total computational load—derived from existing PanDA records and computing site capabilities. These hidden features, which are not visible to job allocators, whether heuristic or AI-driven, influence factors such as queuing times and data movement.

kilic, Ozgur Ozan [Brookhaven National Laboratory ↗

DOE OSTI2017

Impacts of Variable Renewable Energy on Bulk Power System Assets, Pricing, and Costs

We synthesize available literature, data, and analysis on the degree to which growth in variable renewable energy (VRE) has impacted to date or might in the future impact bulk power system assets, pricing, and costs. We do not analyze impacts on specific power plants, instead focusing on national and regional system-level trends. The issues addressed are highly context dependent—affected by the underlying generation mix of the system, the amount of wind and solar penetration, and the design and structure of the bulk power system in each region. Moreover, analyzing the impacts of VRE on the bulk power system is a complex area of research and there is much more to be done to increase understanding of how VRE impacts the dynamics of current and future electricity markets. While more analysis is warranted, including additional location-specific assessments, several high-level findings emerge from this synthesis: -VRE Is Already Impacting the Bulk Power Market -VRE Impacts on Average Wholesale Prices Have Been Modest -VRE Impacts on Power Plant Retirements Have So Far Been Limited -VRE Impacts on the Bulk Power Market will Grow with Penetration -The ’System Value’ of VRE will Decline with Penetration -Power System Flexibility Can Reduce the Rate of VRE Value Decline All generation types are unique in some respect—bringing benefits and challenges to the power system—and wholesale markets, industry investments, and operational procedures have evolved over time to manage the characteristics of a changing generation fleet. With increased VRE penetrations, power system planners, operators, regulators, and policymakers will continue to be challenged to develop methods to smoothly and cost-effectively manage the reliable integration of these new and growing sources of electricity supply.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2013

Analysis of Hepatitis C Virus Decline during Treatment with the Protease Inhibitor Danoprevir Using a Multiscale Model

The current paradigm for studying hepatitis C virus (HCV) dynamics in patients utilizes a standard viral dynamic model that keeps track of uninfected (target) cells, infected cells, and virus. The model does not account for the dynamics of intracellular viral replication, which is the major target of direct-acting antiviral agents (DAAs). In this paper, we describe and study a recently developed multiscale age-structured model that explicitly considers the potential effects of DAAs on intracellular viral RNA production, degradation, and secretion as virus into the circulation. We show that when therapy significantly blocks both intracellular viral RNA production and virus secretion, the serum viral load decline has three phases, with slopes reflecting the rate of serum viral clearance, the rate of loss of intracellular viral RNA, and the rate of loss of intracellular replication templates and infected cells, respectively. We also derive analytical approximations of the multiscale model and use one of them to analyze data from patients treated for 14 days with the HCV protease inhibitor danoprevir. Analysis suggests that danoprevir significantly blocks intracellular viral production (with mean effectiveness 99.2%), enhances intracellular viral RNA degradation about 5-fold, and moderately inhibits viral secretion (with mean effectiveness 56%). Finally, the multiscale model can be used to study viral dynamics in patients treated with other DAAs and explore their mechanisms of action in treatment of hepatitis C.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

A multiscale cohesive law for carbon fiber networks

Better predictive models of mechanical failure in low-weight heat shield composites would aid material certification for missions with aggressive atmospheric entry conditions. In this study, we develop such a model for the rapid engineering analysis of the failure limits of phenolic impregnated carbon ablator (PICA) - a leading heat shield material whose structural component is a carbon fiber network. We hypothesize inelastic deformation failure mechanisms and model their behavior using molecular dynamics simulations to calculate the binding energy. We then upscale this binding energy to the macroscale using a renormalization argument. The approach delivers insightful and reasonably accurate macroscale predictions that compare favorably to experiments. In application, the model is validated for a particular variety of PICA by comparison to experiment and would then be used to study design scenarios in different entry conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Thermal stability and thermal expansion studies of cubic fluorite-type MgF{sub 2} up to 135 GPa

Highlights: • The thermal expansion of MgF{sub 2} with a fluorite-type structure has been investigated. • The quasi-harmonic Debye model is applied to take into account the thermal effect. • Particular attention is paid to the prediction of thermal expansion for the first time. - Abstract: The thermal expansion of MgF{sub 2} with a fluorite structure has been investigated at high pressures using plane-wave pseudopotential scheme within the local density approximation correction in the frame of density functional theory based on the analysis of thermal stability using classical molecular dynamics simulations up to 6500 K. To investigate the thermodynamic properties like as the P–V–T equation of state and volumetric thermal expansion coefficient α{sub V} of cubic fluorite-type MgF{sub 2} at extended pressure and temperature ranges, we apply the quasi-harmonic Debye model in which the phononic effects are considered. The P–V relationship and α{sub V} dependence of the pressure up to 135 GPa at different temperatures, and the V–T relationship and α{sub V} dependence of the temperature up to the melting temperature 1500 K at different pressures have been obtained.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Trifluoromethylated Phenanthroline Ligands Reduce Excited-State Distortion in Homoleptic Copper(I) Complexes

Herein, we report the synthesis and excited-state dynamics for a series of homoleptic copper(I) trifluoromethylated phenanthroline complexes with two, three, and four trifluoromethyl functional groups. Our analysis of the steady-state absorbance and emission, transient-absorption spectroscopy, and electronic-structure-theory calculations results enable in-depth analysis of the pseudo-Jahn–Teller distortion inhibition from increased steric hindrance of the trifluoromethyl functional group relative to the prototypical dimethyl phenanthroline complex. Surprisingly, our results demonstrate that the greatest degree of pseudo-Jahn–Teller distortion inhibition is achieved with trifluoromethylation of only the 2 and 9 positions by an unusual combination of steric hindrance and stabilization of a nondistorted 1 MLCT manifold observed by transient kinetic lifetimes and optimized excited-state structures. The intersystem-crossing (ISC) lifetime for the 2,9-bis(trifluoromethyl)-1,10-phenanthroline Cu(I) complex is 69 ps, while the triplet excited-state lifetime and emission quantum yield are 106 ns and 4 × 10 –3 , respectively. Further trifluoromethylation of the phenanthroline yields a greater σ bond inductive withdrawing force on the phenanthroline nitrogens, ultimately resulting in weaker coordination to the copper. Last, the surprising success of the 2,9-bis(trifluoromethyl)-1,10-phenanthroline Cu(I) complex by adjusting both ligand sterics and electronic properties outlines a new strategy for developing long-lived Cu(I) charge-transfer complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Probing elastically or plastically induced structural heterogeneities in bulk metallic glasses by nanoindentation pop-in tests

Shear banding dynamics in bulk metallic glasses (BMGs) is manifested by the spatiotemporal evolution of strain fields which in turn depend on structural heterogeneities. The spacing of these heterogeneities, as a characteristic length scale, was determined from the analysis of nanoindentation pop-in tests using a stochastic model. Furthermore, the pre-stress by elastic bending and residual stress by plastic bending of BMG plates were found to dramatically decrease such spacings, thus increasing heterogeneity density and mechanically rejuvenating the glass structure.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Chaotic vortex filaments in a Bose – Einstein condensate and in superfluid helium

A statement of the quantum turbulence problem in both a Bose – Einstein condensate (BEC) and superfluid helium is formulated. In superfluid helium use is made of a so-called vortex filament method, in which quantum vortices are represented by string-like objects, i.e. vortex lines. The dynamics of the vortex lines is determined by deterministic equations of motion, supplemented by random reconnections. Unlike He II, the laws of the dynamics of quantum vortices in BEC are based on the nonlinear Schrödinger equation. This makes it possible to obtain a microscopic description of the collision of vortices, the structure of a vortex filament, etc. A comparative analysis of these complementary approaches is carried out. It is shown that there are some features that do not automatically transfer the results obtained for BEC to vortices in He II and vice versa. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Dislocation content of grain boundary phase junctions and its relation to grain boundary excess properties

In this work, we analyze the dislocation content of grain boundary (GB) phase junctions, i.e., line defects separating two different GB phases coexisting on the same GB plane. While regular GB disconnections have been characterized for a variety of interfaces, GB phase junctions formed by GBs with different structures and different numbers of excess atoms have not been previously studied. We apply a general Burgers circuit analysis to calculate the Burgers vectors b of junctions in two Σ5 Cu boundaries previously simulated with molecular dynamics. The Burgers vectors of these junctions cannot be described by the displacement shift complete (DSC) lattice alone. We show that, in general, the normal component of b is not equal to the difference in the GB excess volumes but contains another contribution from the numbers of GB atoms per unit area ΔN* required to transform one GB phase into another. In the boundaries studied, the latter component dominates and even changes the sign of b. We derive expressions for the normal and tangential components of b in terms of the DSC lattice vectors and the non-DSC part due to ΔN* and additional GB excess properties, including excess volume and shears. These expressions provide a connection between GB phase transformations driven by the GB free energy difference and the motion of GB junctions under applied normal and shear stresses. The proposed analysis quantifies b and therefore makes it possible to calculate the elastic part of the energy of these defects, evaluate their contribution to the nucleation barrier during GB phase transformations, and treat elastic interactions with other defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2011

Short- and medium-range order in Zr[subscript 80]Pt[subscript 20] liquids

The atomic structures in equilibrium and supercooled liquids of Zr{sub 80}Pt{sub 20} were determined as a function of temperature by in situ high-energy synchrotron diffraction studies of the levitated liquids (containerless processing) using the beamline electrostatic levitation (BESL) technique. The presence of a pronounced pre-peak at q - 1.7 {angstrom}{sup -1} in the static structure factor indicates medium-range order (MRO) in the liquid. The position and intensity of the pre-peak remain constant with cooling, indicating that the MRO is already present in the liquid above its melting temperature. An analysis of the liquid atomic structures obtained using the Reverse Monte Carlo method utilizing both the structure factor S(q) from x-ray diffraction experiments and the partial pair-correlation functions from ab initio molecular dynamics simulations show that the pre-peak arises from a Pt-Pt correlation that can be identified with icosahedral short-range order around the Pt atoms. The local atomic ordering is dominated by icosahedral-like structures, raising the nucleation barrier between the liquid and these phases, thus assisting glass formation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Forensic Analysis of Faulted NSTX-U Inner Poloidal Field Coil

The failure of the NSTX-U PF1A upper coil suspended plasma operations during the project's first operational campaign after commissioning. Initial nondestructive testing and examination of the failed coil was followed by extensive nondestructive radiography. Destructive testing facilitated visual borescope/videoscope inspection through the cooling path, vacuum testing, and electrical testing of every conductor segment. One conductor cooling path visually evidenced a void through the sidewall of the cooling path in a layer-to-layer region. The identified void in the conductor cooling path was not proximal to a braze or joggle. Electrical testing indicated that the voided conductor segment was a member of a group of 14 conductor segments that evidenced low-resistance connectivity. Four braze joints and two lead segments were subjected to 400-lbf/in 2 hydrostatic pressure testing followed by helium leak testing and evidenced that there were no detectable leaks in the tested cooling path segments. The faulted region was proximal to the center of the coil pack and evidenced historical electrical pitting and molten conductor debris. Samples of the epoxy resin insulation system were extracted and analyzed with dynamic mechanical analysis and differential scanning calorimetry techniques. Epoxy resin insulation samples were subjected to immersion testing per ASTM D570. Metallurgical samples were extracted from the coil pack conductors and subjected to hardness testing and grain structure analysis. The base material testing results indicated no abnormalities. In conclusion, the coil incipient failure was determined to most likely have resulted from conductive material located between conductor and insulation layers.

25 ENERGY STORAGE↗

DOE OSTI2020

Status Report on IES Plug-and-Play Framework

This report discusses the status of the flexible plug-and-play framework development currently ongoing that aims to integrate Modelica/Dymola with the Risk Analysis and Virtual ENviroment (RAVEN) software in terms of both Functional Mock-Up Interface (FMI)/Functional Mock-Up Unit (FMU) construction and repository structures that aim to ease the sharing and simulation of complex dynamic models. This report provides discusses the FMI/FMU adaptors that have been created within the HYBRID repository to allow users to quickly export models as FMUs. Several examples are shown that highlight the step-by-step process of converting an existing Modelica model into an FMU for use within the Dymola platform. Simulation results demonstrate that, while minor differences may occur, the overall control, trends, and solution integrity is maintained between standard Modelica simulation and FMU simulation results. However, it is worth noting that, for small systems, the FMU results have a slower simulation time than the Modelica only simulation. Using this process, a company can provide models that contain proprietary information to entities without disclosing any of the information about the model that could be considered business sensitive. Such an ability would allow institutions to bypass the necessity of “whitewashing” data. In addition to the investigative work being conducted on FMUs and FMIs, a series of updates to the hybrid repository has been completed. These updates include the addition of Modelica system-level regression tests and software quality assurance documentation that ensure that modifications to the Modelica models do not alter system-level model results. Overall, extensive work has been completed on developing FMUs and FMIs from existing models, understanding the requirements and limitations of FMUs, and opensourcing the HYBRID repository with an integrated regression system.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

FuSED – Users Manual – (V.5.26)

The Fusion of Simulation, Experiment, and Data (FuSED) team provides a set of tools for solving inverse problems in structural dynamics (InverseSD) and thermal physics (InverseAria), a sensor placement optimization tool via Optimal Experimental Design (OED), and a decision boundary tool using SVMs (TRACE). These methods are used for designing experiments, model calibration, and verification/validation analysis of systems. This document provides a user’s guide.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Thermo-Mechanical Behavior of Genetically Modified Populus trichocarpa

Wood processing is often performed at elevated temperatures under moisture-saturated conditions; therefore, it is important to understand the impact of the lignin content and lignin chemical structure on the thermo-mechanical properties of wood. In this study, genetically modified Populus trichocarpa wood specimens with down-regulated cinnamyl alcohol dehydrogenase, cinnamate 3-hydroxylase, and cinnamate 4-hydroxylase with altered lignin contents and/or lignin structures were utilized to probe the relationship between the lignin content, lignin monomer composition, and thermo-mechanical properties of solid wood. The thermo-mechanical properties of these unique samples were measured using dynamic mechanical analysis and the nuclear magnetic resonance (NMR) spin-spin relaxation time. The results showed that the transgenic P. trichocarpa samples had decreased storage and loss moduli compared with the wildtype. The solid-state NMR revealed increased lignin molecular mobility in the reduced-lignin transgenic lines. Also, noticeably reduced glass transition temperatures (Tg) were observed in the transgenic lines with reduced lignin contents and altered lignin monomer compositions compared with the wildtype. The increased lignin molecular mobility and reduced Tg in these samples can probably contribute to wood utilization and processing, such as lignin removal for pulp and paper and biofuels production, as well as particle consolidation during wood composite manufacturing.

09 BIOMASS FUELS↗

DOE OSTI2022

Modern analogs for understanding pollen-vegetation dynamics in a Mediterranean mosaic landscape (Balearic Islands, Western Mediterranean)

This paper presents the study of modern pollen analogs from the Balearic Islands. While similar studies have been largely applied to mainland areas, research focused on modern vegetation dynamics on Mediterranean islands remains very rare. In this research, we combine vegetation surveys, pollen analysis and multivariate statistics to understand landscape composition. The main objectives of are: (1) to examine pollen-vegetation relationships in relation to environmental and land-use variables; (2) to understand modern pollen representation in a mosaic landscape structure; and (3) to propose pollen indicators that characterize the primary vegetation types from the Balearic Islands to better interpret past pollen records in Mediterranean island environments. Pollen results and Redundancy Analysis (RDA) distinguish three major groups: (a) Holm oak and box formations; (b) maquis and garrigues; and (c) anthropogenic and open habitats. Landscape form, mean decadal rainfall, mean decadal temperature, fire activity, trampling, slope percentage, wet/flooded soil, saline soil, distance to agropastoral cells, gHM index, domestic herbivory presence, agropastoral use, and soil type are the major variables explaining modern pollen assemblage variation in our research. Poaceae undiff., Plantago sp., Apiaceae undiff., Cerealia-t, and Cichorieae are highly correlated to human activities but should be interpreted cautiously when occurring in low values. Quercus ilex-t, Hypericum, and Buxus are correlated to humid locations while Pistacia, Pinus, Juniperus-t, and Olea to high mean decadal temperatures. Our study indicates how pollen analysis and multivariate analysis are powerful tools for characterizing the mosaic landscape, with special focus on the main vegetation types of the Balearic Islands.

Geology↗

DOE OSTI2017

Inverse load calculation procedure for offshore wind turbines and application to a 5‐MW wind turbine support structure

Abstract A significant number of wind turbines installed today have reached their designed service life of 20 years, and the number will rise continuously. Most of these turbines promise a more economical performance if they operate for more than 20 years. To assess a continued operation, we have to analyze the load‐bearing capacity of the support structure with respect to site‐specific conditions. Such an analysis requires the comparison of the loads used for the design of the support structure with the actual loads experienced. This publication presents the application of a so‐called inverse load calculation to a 5‐MW wind turbine support structure. The inverse load calculation determines external loads derived from a mechanical description of the support structure and from measured structural responses. Using numerical simulations with the software fast , we investigated the influence of wind‐turbine‐specific effects such as the wind turbine control or the dynamic interaction between the loads and the support structure to the presented inverse load calculation procedure. fast is used to study the inverse calculation of simultaneously acting wind and wave loads, which has not been carried out until now. Furthermore, the application of the inverse load calculation procedure to a real 5‐MW wind turbine support structure is demonstrated. In terms of this practical application, setting up the mechanical system for the support structure using measurement data is discussed. The paper presents results for defined load cases and assesses the accuracy of the inversely derived dynamic loads for both the simulations and the practical application. Copyright © 2017 John Wiley & Sons, Ltd.

Pahn, T.↗

DOE OSTI2018

Beam-Dynamics Analysis of Long-Range Wakefield Effects on the SCRF Cavities at the Fast Facility

Long-range wakefields in superconducting RF (SCRF) cavities create complicated effects on beam dynamics in SCRF-based FEL beamlines. The driving bunch excites effectively an infinite number of structure modes (including HOMs) which oscillate within the SCRF cavity. Couplers with loads are used to damp the HOMs. However, these HOMs can persist for long periods of time in superconducting structures, which leads to long-range wakefields. Clear understanding of the long-range wakefield effects is a critical element for risk mitigation of future SCRF accelerators such as XFEL at DESY, LCLS-II XFEL, and MaRIE XFEL. We are currently developing numerical tools for simulating long-range wakefields in SCRF accelerators and plan to experimentally verify the tools by measuring these wakefields at the Fermilab Accelerator Science and Technology (FAST) facility. This paper previews the experimental conditions at the FAST 50 MeV beamline based on the simulation results.

43 PARTICLE ACCELERATORS↗