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DOE OSTI2024

Challenges and Opportunities for Basic Efficiency Measures in Low-Income Homes: A Southeast Alaska Case Study

Juneau, Alaska is the state's capital city and has a renewable energy goal to reach 80% renewable energy for the space heating and transportation sectors by 2045. In practical terms, this indicates a need to electrify both sectors, to take advantage of the inexpensive hydropower available from the local electric utility, Alaska Energy Light & Power. In an effort to complement and enable electrification, researchers examined the feasibility to deploy storm windows via a case study of installing storm windows in two local low-income homes. Newer models of storm windows provide an extra layer of insulation over existing windows, while preserving operability and views. They can also improve comfort and reduce noise. Researchers worked with the regional housing authority and a local builder to install the storm windows and replace inoperable windows in the two houses in 2021, in addition to conducting pre- and post-installation air leakage tests, energy monitoring, and occupant interviews. The team encountered several challenges, including a lack of egress windows, energy data from a wide variety of heating systems, extremely leaky homes, and installation issues such as windows that were not square. These results point to several barriers to widespread deployment of storm windows in the area, but also open the door to opportunities to design deployment programs that improve safety as well as efficiency.

cold climate↗

DOE OSTI2024

Challenges and Opportunities for Basic Efficiency Measures in Low-Income Homes: A Southeast Alaska Case Study

Juneau, Alaska, is the state's capital city and aims to reach 80% renewable energy for the space heating and transportation sectors by 2045. This goal highlights a need to electrify both sectors to take advantage of the inexpensive hydropower available from the local electric utility, Alaska Electric Light and Power. To that end, researchers examined the feasibility of deploying storm windows via a case study of installing storm windows in two local low-income homes. Newer models of storm windows provide an extra layer of insulation over existing windows while preserving operability and views. They can also improve comfort and reduce noise. In addition to conducting pre- and post-installation air leakage tests, energy monitoring, and occupant interviews, researchers worked with the regional housing authority and a local builder to install the storm windows and replace inoperable windows in the two houses in 2021. The team encountered several challenges, including a lack of egress windows, energy data from a wide variety of heating systems, extremely leaky homes, and installation issues, such as windows that were not square. These results point to several barriers to the widespread deployment of window upgrades in the area and open the door to opportunities to design deployment programs that improve safety and efficiency.

cold climate↗

DOE OSTI2023

A numerical solver for investigating the space charge effect on the electric field in liquid argon time projection chambers

This paper reports the development of a numerical solver aimed to simulate the interaction between the space charge (i.e. ions) distribution and the electric field in liquid argon time projection chamber (LArTPC) detectors. The ion transport equation is solved by a time-accurate, cell-centered finite volume method and the electric potential equation by a continuous finite element method. The electric potential equation updates the electric field which provides the drift velocity to the ion transport equation. The ion transport equation updates the space charge density distribution which appears as the source term in the electric potential equation. The interaction between the space charge distribution and the electric field is numerically simulated within each physical time step. The convective velocity in the ion transport equation can include the background flow velocity in addition to the electric drift velocity. The numerical solver has been parallelized using the Message Passing Interface (MPI) library. Numerical tests show and verify the capability and accuracy of the current numerical solver. It is planned that the developed numerical solver, together with a Computational Fluid Dynamics (CFD) package which provides the flow velocity field, can be used to investigate the space charge effect on the electric field in large-scale particle detectors.

42 ENGINEERING↗

DOE OSTI2024

Using Molecular Structure to Tune Intrachain and Interchain Charge Transport in Indacenodithiophene-Based Copolymers

Here, in this work, we compare two structurally near-amorphous rigid-rod polymers-poly(indacenodithiophene-co-benzothiadiazole), p(IDT-BT), and poly(indacenodithiophene-co-benzopyrollodione), p(IDT-BPD)-with orders of magnitude different mobilities to understand the effect charge carrier intrachain delocalization has on electronic transport. Quantum chemical calculations show that p(IDT-BPD) has a barrier to torsion that is significantly lower than that of p(IDT-BT) and is thus more likely to have reduced conjugation lengths. We utilize absorption and photoluminescence spectroscopy to characterize energetic disorder and show that p(IDT-BPD) has higher energetic disorder. Charge modulation spectroscopy (CMS) and model calculations are used to show that charge carriers are substantially delocalized in p(IDT-BT) and occupy near-uniform energetic environments. We find that mobility activated hopping barriers are similar in these two materials. Electronic structure calculations show that both intrachain and interchain couplings of monomer units are poor enough in p(IDT-BPD) that charge carriers collapse to single IDT units and transport via a through-space tunneling mechanism. This work highlights the remarkable charge transport properties of p(IDT-BT) by showing that high mobilities are achievable on device-relevant length scales with only 1D carrier delocalization.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Ab Initio Molecular Dynamics Insights into Stress Corrosion Cracking and Dissolution of Metal Oxides

Oxide phases such as α-Fe2O3 (hematite) and α-Al2O3 (corundum) are highly insoluble in water; however, subcritical crack growth has been observed in humidity nonetheless. Chemically induced bond breaking at the crack tip appears unlikely due to sterically hindered molecular transport. The molecular mechanics of a crack in corundum with a reactive force field reveal minimal lattice trapping, leading to bond breaking before sufficient space opens for water transport. To address this, we model a pre-built blunt crack with space for H2O molecule adsorption at the tip and show that it reduces fracture toughness by lowering the critical J-integral. Then, we explore stress-enhanced dissolution to understand the mechanism of crack tip blunting in the oxide/water system. Density functional theory combined with metadynamics was employed to describe atomic dissolution from flat hematite and corundum surfaces in pure water. Strain accelerates dissolution, stabilizing intermediate states with broken bonds before full atom detachment, while the free energy profile of unstrained surfaces is almost monotonic. The atomistic calculations provided input for a kinetic model, predicting the shape evolution of a blunt crack tip, which displays three distinct regimes: (i) dissolution primarily away from the tip, (ii) enhanced blunting near but not at the apex, and (iii) sharpening near the apex. The transition between regimes occurs at a low strain, highlighting the critical role of water in the subcritical crack growth of oxide scales, with dissolution as the fundamental microscopic mechanism behind this process.

Chemistry↗

DOE OSTI2024

Energy-based break-even transportation distance of biomass feedstocks

The distance a solid biomass feedstock could be used to transport the feedstock when used as biobased fuel is critical information for transportation analysis. However, this information is not available. The break-even transportation distance (BTD) of various fuels from biomass feedstocks and fossil sources was analyzed for truck, rail, and ship transport modes based on bulk density, moisture content, and specific energy. Fourteen different biomass feedstocks, such as crop residues (e.g., corn stover), woody biomass (e.g., wood chips), including thermally pretreated (torrefied) and densified forms (pellets), cattle feedlot compost, and three standard fossil fuels, namely, coal, lignite, and diesel, were considered for BTD analysis and comparison. The BTD values were derived by comparing the energy content of biomass feedstocks with the energy expended in transporting the fuels through selected transportation modes. For ready reference, an alternative derivation of BTD equations and example calculations were also presented. Among the biomass feedstocks, torrefied pellets had the highest BTD (4.16 × 10 4 , 12.47 × 10 4 , and 54.14 × 10 4 km), and cattle feedlot compost had the lowest BTD (1.29 × 10 4 , 3.88 × 10 4 , and 9.23 × 10 4 km), respectively, for truck, rail, and ship. Higher bulk density and higher specific energy of the biomass feedstocks increased the BTD for all modes of transport. Transport is most efficient when mass-limited. Biomass feedstock bulk densities where transportation becomes mass-limited are 223, 1,480, and 656 kg/m 3 for truck, rail, and ship, respectively. Truck transport is typically mass-limited (payload limit restriction; increased BTD), whereas rail transport is entirely volume-limited (cargo space restriction; decreased BTD), and ship transport is mostly volume-limited for biomass feedstocks and mass-limited for densified biomass feedstocks. Ship transport is the most efficient, followed by rail and truck; on average for the materials (17) studied, rail is 3.1 times and ship is 9.2 times the truck's BTD. Based on the bulk density and higher specific energy of the biomass feedstocks, regardless of the refinery location, interstate truck transport of these feedstocks is not a limiting factor in the bio-refining process., with the studied biomass feedstock BTD per truckload representing between 0.89 and 2.88 times the US perimeter.

09 BIOMASS FUELS↗

DOE OSTI2025

Injection simulations of space charge dominated proton beams in IOTA

A 2.5 MeV proton injector is being constructed for the IOTA ring at Fermilab to study the interaction of nonlinear integrable optics (NIO) with high space charge beams. Space charge in the transport line from the RFQ to the injection location has a significant current dependent effect on the phase space. Simulation studies to support efficient injection of intense bunches into IOTA are presented, included schemes to inject directly into NIO lattices.

Accelerator Physics↗

DOE OSTI2024

Machine learning surrogate for charged particle beam dynamics with space charge based on a recurrent neural network with aleatoric uncertainty

In this work, we develop a machine learning (ML) model with aleatoric uncertainty for the low energy beam transport (LEBT) region of the LANSCE linear accelerator in which we model the transport of a space-charge-dominated 750 keV proton beam through a lattice of 22 quadrupole magnets. Our ML model is developed based on data generated by a Kapchinsky–Vladimirsky (KV) envelope model of beam transport. We show that a recurrent neural network can be used as a dynamical surrogate model for fast prediction of the LEBT beam envelope. Furthermore, we endow the model with the prediction of aleatoric uncertainty and compare three different approaches. We demonstrate that the ML-based uncertainty quantification models are well calibrated and produce good estimates of the regions where the model is less certain about its predictions. This ML framework is a necessary step in the development of a real-time virtual diagnostic tool with uncertainty quantification that can be integrated into more complex downstream tasks (e.g., adaptive control or learning flexible control policies via reinforcement learning) for improved efficiency in beam operations. In future work, we plan to expand on this preliminary study by considering more realistic envelope models that include longitudinal momentum spread and dispersive effects in bending magnets, as well as particle tracking codes with 3D space charge (such as and ). Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Dynamical correlation between ions in liquid seen in real space and time

Controlling ionic transport in liquids is anticipated to provide new scientific and technological opportunities, but it requires accurate knowledge of atomic-scale dynamics of ions beyond the hydrodynamic description. Atomic dynamics in liquids is characterized by strong and dynamical correlations among atoms, which render a conventional approach to describing the dynamics in reciprocal space challenging. We propose an alternative approach to describe liquid dynamics in real space and time using the time-delayed two-body correlation function, Van Hove correlation function, and discuss recent results on the local dynamics in water and electrolytes.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Injection simulations of space charge dominated proton beams in IOTA

Injection simulations of space charge dominated proton beams in IOTA ABSTRACT = A 2.5 MeV proton injector has been constructed for the IOTA ring at Fermilab to study the interaction of nonlinear integrable optics (NIO) with high space charge beams. Space charge in the transport line from the RFQ to the injection location has a significant current dependent effect on the phase space. Simulation studies to support efficient injection of intense bunches into IOTA are presented, included schemes to inject directly into NIO lattices.

Wieland, J. [Fermilab]↗

DOE OSTI2025

Injection simulations of space charge dominated proton beams in IOTA

Wieland, J. [Fermilab; Michigan State U.] (ORCID:0↗

DOE OSTI2024

Status of the Spallation Neutron Source beam test facility and progress of beam dynamics studies

The Spallation Neutron Source (SNS) Beam Test Facility (BTF) supports the study of beam dynamics in the front end of a high power LINAC. The BTF combines a replica of the SNS front end, including nearly-identical ion source, RFQ and MEBT, with extensive phase space diagnostics and a FODO transport line. Diagnostic capabilities include direct measurement of 6D phase space distribution and detection of halo distributions to a sensitivity of greater than one part-per-million. The goal of on-going BTF studies is to demonstrate accurate particle-in-cell modeling of halo growth and evolution by leveraging unprecedented accuracy in the description of the initial beam distribution. This work is motivated by operational experience at the SNS, which currently operates with beam loss that cannot be described by any model. This paper summarizes progress in the BTF beam study program as well as diagnostics development and recent upgrades to the beamline configuration.

Ruisard, Kiersten↗

DOE OSTI2022

Efficient data acquisition and training of collisional-radiative model artificial neural network surrogates through adaptive parameter space sampling

Abstract Effective plasma transport modeling of magnetically confined fusion devices relies on having an accurate understanding of the ion composition and radiative power losses of the plasma. Generally, these quantities can be obtained from solutions of a collisional-radiative (CR) model at each time step within a plasma transport simulation. However, even compact, approximate CR models can be computationally onerous to evaluate, and in-situ evaluation of these models within a larger plasma transport code can lead to a rigid bottleneck. As a way to bypass this bottleneck, we propose deploying artificial neural network (ANN) surrogates to allow rapid evaluation of the necessary plasma quantities. However, one issue with training an accurate ANN surrogate is the reliance on a sufficiently large and representative training and validation data set, which can be time-consuming to generate. In this work we explore a data-driven active learning and training routine to allow autonomous adaptive sampling of the problem parameter space to ensure a sufficiently large and meaningful set of training data is assembled for the network training. As a result, we can demonstrate approximately order-of-magnitude savings in required training data samples to produce an accurate surrogate.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

The effect of hydroxyl spacing in diols on the solvation structure, dynamics, and transport properties of choline chloride-based deep eutectic solvents

Deep eutectic solvents (DESs) are a class of liquids that offer great potential in alleviating some of the challenges present in today's long-term energy storage methods because they have physical properties that are favorable for storable electrolyte solutions. In this work, a series of glycols (ethylene glycol, 1,3-propanediol, 1,4-butanediol, and 1,5-pentanediol) were studied as potential hydrogen bond donors (HBD) with a common choline chloride (ChCl) as the hydrogen bond acceptor (HBA). The solvation dynamics of the prepared systems were studied by measuring the solvent reorganization response using femtosecond transient absorption spectroscopy (fs-TA). Conductivity, viscosity, density, ET(30) polarity, and dynamics of the prepared DESs were analyzed, with a particular interest in determining the effect of HBD chain length on these parameters. Here, classical molecular dynamics simulations were employed to investigate how the local liquid structure, solvent dynamics, and bulk solvent properties vary with changes in glycol chain length.

Conductivity↗

DOE OSTI2025

Resonant Slow Extraction Simulation using Bmad

Simulations of slow extraction and transport of charged particle beams from synchrotrons requires careful modeling and experimentation. In this paper, we outline how the Bmad modeling software was adapted and developed to run third-integer resonant extraction simulations of beams at Brookhaven National Laboratory’s Booster synchrotron. Further, we show experimental comparisons of the slowly extracted beams transferred to the NASA Space Radiation Laboratory (NSRL) transport line. In this process, beam passes through a stripping foil element at the extraction point, which, along with stripping remaining electrons from the beam ions, acts as a scatterer to modify the phase space, moving to a more Gaussian-like distribution. This modification to the beam helps generate a uniform beam at the beam line’s target location; which is necessary for the variety of experiments performed at the facility. During this work, beam energy loss and multiple scattering by foil routines were built in conjunction with the Bmad code developers and are now integrated into the software.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Influence of alloy solidification path on melt pool behavior in additive manufacturing

Numerical models used to study transport phenomena in laser-powder bed fusion processes often rely on assumptions and simplifications to reduce their computational expense. One common simplification is in the description of latent heat evolution during the solid-liquid phase change (i.e., the solidification pathway), justified by the fact that the mushy zone thickness is similar to the numerical grid spacing used for continuum transport models. The lack of resolution of transport phenomena in the mushy zone motivates the use of computationally convenient solidification paths such as linear or sigmoidal relationships over pathways derived from fundamental solidification theory such as equilibrium or Scheil models. In the present work, an uncertainty quantification (UQ) framework is used to analyze the influence of solidification pathway selection on the solidification dynamics and melt pool geometries in laser based additive manufacturing (AM) of IN625. Results show the solidification pathway has a quantifiable influence on the cooling rate at the liquidus isotherm, mushy zone thickness, and solidification time. Due to similarities in the latent heat evolution at the beginning of solidification, the equilibrium and Scheil models predict similar cooling rates near the liquidus isotherm, however the wider freezing range of Scheil leads to a wider mushy zone compared to equilibrium. The non-physical latent heat release profiles of sigmoidal and linear paths lead to significant overpredictions of cooling rates at the liquidus isotherm compared to equilibrium and Scheil. Finally, these results indicate that careful consideration should be given to the choice of solidification pathway to ensure reliable model predictions.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Nature of polariton transport in a Fabry-Perot cavity

Fabry-Perot microcavities can strongly enhance interactions between light and molecules, leading to the formation of hybrid light-matter states known as polaritons. Polaritons possess much smaller effective masses and much larger group velocities when the molecules are resonant with cavity modes that have finite (nonzero) in-plane wave vectors, giving rise to the possibilities of long-range and ultrafast ballistic transport. In this paper, we present the results of numerical simulations of the ultrafast ballistic transport phenomenon in real space and time during and after initialization with a short, spatially localized pulse. Here, we address this problem with two approaches: the standard transfer-matrix method (TMM) for planar structures and a second simulation based on the numerical solution of the Maxwell-Bloch equations that can be used for general configurations (complex metasurfaces, for instance) and excitation modes. The agreement between the TMM and the full numerical calculation with the Maxwell-Bloch equations when applied to multilayer planar configurations provides proof of the validity of both approaches for the present analyses. Overall, we find that the transport of the molecular excitons inside the cavity synchronize with the evolution of the enhanced electromagnetic field inside the cavity. Moreover, the synchronized transport rate is in good agreement with the group velocities predicted from a calculated dispersion relation across a wide range of frequencies. Finally, we relate the group velocity to the Hopfield coefficient obtained from quantum modeling and suggest that the dependence of light-matter coupling on the in-plane wave vector can be an important but overlooked factor for understanding the transport behavior of polaritons. These simulations provide an intuitive tool for understanding the collective motion of light and excitons and helps us to better understand how experimental observations of polaritons should be interpreted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Precise 3D reactor core calculation using spherical harmonics and discontinuous Galerkin finite element methods

We study the use of P{sub N} method in angle and discontinuous Galerkin is space to solve 3D neutron transport problem. P{sub N} method consists in developing the angular flux on truncated spherical harmonics basic. In this paper, we couple this method with the discontinuous finite elements in space to obtain a complete discretization of the multigroup neutron transport equation. To investigate its precision, the method was applied to Takeda and C5G7 benchmark problems. These calculations point out that the proposed P{sub N}-DG method is capable of producing accurate solutions in small computational time, and that it is able to handle complex 3D geometries. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗