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At least 19 records

15 years of spin-echo spectroscopy at SNS-NSE: Looking back and looking forward

High-resolution neutron spin echo (NSE) spectroscopy offers unique insights into the mobility of molecular (sub)structures excited by thermal fluctuations (i.e., Brownian motion) of “soft matter” as polymers in solution and in the melt, in biological matter (e.g., protein motions), membranes, and glasses. The ability to tag substructures using H, D contrast variation to resolve the relevant timescales of dynamics on selected molecular items in liquids, soft matter, and melts is a significant advantage of NSE. Also slow magnetic fluctuations on molecular length scales in the range of nanoseconds, e.g., in spin glasses or topological spin structures, can be accessed. This paper reviews the highlights and peculiarities of the SNS-NSE, based at the pulsed neutron source SNS, during its first 1.5 decades of operation. An outlook and perspectives of research in the domain of high-resolution spectroscopy is given.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Metadata Standards for the NSE: Core Fields

This standard presents a core set of metadata fields required for each managed digital object within the Nuclear Security Enterprise (NSE). Metadata standardization is a critical enabler for two primary objectives: 1) effectively sharing data, documents, and other digital objects between NSE sites; and 2) supporting digital engineering through the digital thread at the object level. Standardization is necessary for both schemas and vocabularies, meaning that both field standards and value standards must be specified. This document serves as a foundational field standard, recommending a core set of fields that should be uniformly required for all managed digital objects within the NSE.

99 GENERAL AND MISCELLANEOUS↗

Metadata Standards for the NSE: Extended Field Standards

This standard presents a set of optional metadata fields for managed digital objects within the Nuclear Security Enterprise (NSE) and provides a deeper look at data representation in metadata by looking at the representation of 1) Records Management required metadata, and 2) common representations of technical/scientific data. Metadata standardization is a critical enabler for effectively sharing data, documents, and other digital objects between NSE sites, and for tracing the digital thread at the object level. Standardization is necessary for both schemas and vocabularies, meaning that both field standards and value standards must be specified. This document serves as a complementary field standard, recommending an optional set of fields that should be uniformly built for all managed digital objects within the NSE. This document specifically focuses on extending the shared discovery layer defined in the first white paper by introducing additional descriptive and data representation fields that improve cross-site search and interpretation.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Quick Guide for SNS-NSE Reduction Software DrSpine (Data Reduction for Spin Echo)

This is a general guide to quick access the most common commands for DrSpine (Data Reduction for Spin Echo) data reduction software of the SNS-NSE spectrometer. Over the length of the manuscript the symbol “ $ “ represents the OS shell prompt, i.e., the beginning of a command line in a shell terminal, while the symbol “-->” represents the beginning of a command line in the DrSpine reduction software, after the activation of the reduction environment.

97 MATHEMATICS AND COMPUTING↗

NSE workplace of the future: Enabling a LPS ready workforce

The future mission success of the Nuclear Security Enterprise (NSE) relies on our workforce and our workplace. The 2022 Nuclear Posture Review notes that “the health of the enterprise depends critically on recruiting and retaining a skilled and diverse workforce” and the 2022 National Nuclear Security Administration (NNSA) Strategic Vision articulates a commitment to “recruit, invest in, and nourish a high-performing, diverse, and flexible workforce that can meet the unique policy, technical, and leadership needs of our mission today and well into the future.”

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Baseflow Identification via Explainable AI With Kolmogorov‐Arnold Networks

Abstract Hydrological models often involve constitutive laws that may not be optimal in every application. We propose to replace such laws with the Kolmogorov‐Arnold networks (KANs), a class of neural networks designed to identify symbolic expressions. We demonstrate KAN's potential on the problem of baseflow identification, a notoriously challenging task plagued by significant uncertainty. KAN‐derived functional dependencies of the baseflow components on the aridity index outperform their original counterparts; they demonstrate that water availability, rather than potential evapotranspiration, drives baseflow by constraining actual evapotranspiration under arid conditions. On a test set, they increase the Nash‐Sutcliffe efficiency (NSE) by 65%, decrease the root mean squared error by 29%, and increase the Kling‐Gupta efficiency by 34%. This superior performance is achieved while reducing the number of fitting parameters from three to two. Next, we use data from 378 catchments across the continental United States to refine the water‐balance equation at the mean‐annual scale. The KAN‐derived equations based on the refined water balance outperform both the current aridity index model, with up to a 105% increase in NSE, and the KAN‐derived equations based on the original water balance. While the performance of our model and tree‐based machine learning methods is similar, KANs offer the advantage of simplicity and transparency and require no specific software or computational tools. This case study focuses on the aridity index formulation, but the approach is flexible and transferable to other hydrological processes. Plain Language Summary Equations used in hydrologic model are often suboptimal, resulting in reduced prediction accuracy and efficiency. We implemented Kolmogorov‐Arnold networks (KAN), a machine learning algorithm for deriving symbolic formulations, to estimate groundwater recharge and showed that it outperforms an existing state‐of‐the‐art semi‐empirical formulation. In hydrology, Nash‐Sutcliffe efficiency (NSE), root mean squared error (RMSE), and Kling‐Gupta efficiency (KGE) are commonly used to evaluate model performance. Higher NSE and KGE values indicate better performance, while lower RMSE values are preferable. Our results show that NSE increased by 71%, RMSE decreased by 32%, and KGE improved by 25%. In addition, KAN identifies an optimal functional form and can be used to derive new analytical formulas using the prior knowledge. The KAN‐inspired equation outperformed the original formulation and reduced the fitting parameters. Furthermore, we refined the water‐balance equation at the mean‐annual scale and showed that, based on the new water‐balance equation, KAN can derive new formulations that are superior to the original aridity index formulations (up to 105% increase in NSE) and KAN‐derived equations based on the original water balance. These findings highlight the significant potential of KAN to advance the scientific understanding of a wide range of hydrologic processes. Key Points Kolmogorov‐Arnold networks (KANs) enhance interpretability of machine‐learned hydrological models KAN‐derived symbolic formulations outperform state‐of‐the‐art semi‐empirical aridity indices KAN‐identified functional form yields an analytical index with fewer fitting parameters and improved performance

baseflow↗

Molecular Viscosity and Diffusivity Effects in Transitional and Shock-Driven Mixing Flows

Here, this paper investigates the importance of molecular viscosity and diffusivity for the prediction of transitional and shock-driven mixing flows featuring high and low Reynolds and Mach number regions. Two representative problems are computed with implicit large-eddy simulations using the inviscid Euler equations (EE) and viscous Navier-Stokes equations (NSE): the Taylor-Green vortex at Reynolds number Re = 3000 and initial Mach number Ma = 0.28, and an air- SF 6 -air gas curtain subjected to two shock waves at Ma = 1.2. The primary focus is on differences between NSE and EE predictions due to viscous effects. The outcome of the paper illustrates the advantages of utilizing NSE. In contrast to the EE, where the effective viscosity decreases upon grid refinement, NSE predictions can be assessed for simulations of flows with transition to turbulence at prescribed constant Re. The NSE can achieve better agreement between solutions and reference data, and the results converge upon grid refinement. On the other hand, the EE predictions do not converge with grid refinement, and can only exhibit similarities with the NSE results at coarse grid resolutions. We also investigate the effect of viscous effects on the dynamics of the coherent and turbulent fields, as well as on the mechanisms contributing to the production and diffusion of vorticity. The results show that nominally inviscid calculations can exhibit significantly varying flow dynamics driven by changing effective resolution-dependent Reynolds number, and highlight the role of viscous processes affecting the vorticity field. These tendencies become more pronounced upon grid refinement. The discussion of the results concludes with the assessment of the computational cost of inviscid and viscous computations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Machine Learning Assisted Reservoir Operation Model for Long–Term Water Management Simulation

This study explores strategies for long-term reservoir simulations by combining generic rule-based reservoir management model (RMM) and machine learning (ML) models for two major multipurpose reservoirs — Allatoona Lake and Lake Sidney Lanier in the southeastern United States. First, a standalone RMM is developed to simulate daily release and storage during Water Year 1981–2015. Next, using Long-Short Term Memory (LSTM) as the ML technique, a standalone LSTM model is trained based on reservoir inflow and meteorological observations to simulate reservoir release and estimate reservoir storage through water balance calculation. Three hybrid modeling strategies are developed, one using RMM output as an additional LSTM input (H1), another using LSTM as the initial release estimate in RMM (H2), and the third combining the first two strategies (H3). The Nash–Sutcliffe efficiency (NSE) for release (NSE-r), storage (NSE-s), and their mean (NSE-avg) are used for model evaluation. Overall, H1 improves NSE-r to 0.65 and 0.54 for Allatoona and Lanier, respectively, compared to standalone RMM (0.44 and 0.21); however, its storage trajectory did not produce a physically feasible solution, similar to LSTM. H2 and especially H3 show that they can retain the best features from RMM and LSTM, with H3 NSE-avg being 0.695 and 0.55 for Allatoona and Lanier outperforming RMM (0.615 and 0.29). In conclusion, the findings suggest a robust simulation capacity for large-scale water management in future studies.

54 ENVIRONMENTAL SCIENCES↗

Enhancing Reliability of Classified Shipments Between the Nuclear Security Enterprise

The extent of this project, as related to by the Nuclear Security Enterprise (NSE), is related to the current shipping and logistical issues and optimization opportunities between several different NSE sites that are the basis of the enterprise. This current scope is part of every site’s, described as Design Agency (DA) and Production Agency (PA), normal operation to meet the needs and mission of the National Nuclear Security Administration (NNSA). The NSE has a broad mission scope encompassing several differing DA and PA sites to meet the NNSA’s mission. These sites require frequent interaction and shipments of material and items between one another in order to meet the mission needs of the enterprise. Currently, there is no methodology that integrates schedules, standards, orders, processes, and best practices to optimize transfers between the differing sites. A centralized location and standard shipping process will optimize and improve the systems behavior, reducing lag time and increasing throughput at sites today. Ultimately this project proposes a central logistical platform, tiered escalation process, and standardized shipping forms to reduce taxpayer costs to meet the NSE’s mission more efficiently. This increase in processing logistics and process accuracy of shipments will save the NSE, not only from a monetary value, but it will reduce the frustrations of individuals working these outdated and over processed systems to improve their quality of life.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Intermediate scattering functions of a rigid body monoclonal antibody protein in solution studied by dissipative particle dynamic simulation

In the past decade, there was increased research interest in studying internal motions of flexible proteins in solution using Neutron Spin Echo (NSE) as NSE can simultaneously probe the dynamics at the length and time scales comparable to protein domain motions. However, the collective intermediate scattering function (ISF) measured by NSE has the contributions from translational, rotational, and internal motions, which are rather complicated to be separated. Widely used NSE theories to interpret experimental data usually assume that the translational and rotational motions of a rigid particle are decoupled and independent to each other. To evaluate the accuracy of this approximation for monoclonal antibody (mAb) proteins in solution, dissipative particle dynamic computer simulation is used here to simulate a rigid-body mAb for up to about 200 ns. The total ISF together with the ISFs due to only the translational and rotational motions as well as their corresponding effective diffusion coefficients is calculated. The aforementioned approximation introduces appreciable errors to the calculated effective diffusion coefficients and the ISFs. For the effective diffusion coefficient, the error introduced by this approximation can be as large as about 10% even though the overall agreement is considered reasonable. Thus, we need to be cautious when interpreting the data with a small signal change. In addition, the accuracy of the calculated ISFs due to the finite computer simulation time is also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Schema Elements for Granta Annual Report: FY2022

Granta: Materials Intelligence, also known as Granta:MI or Granta, is a commercial database software by Ansys, Inc. that is utilized by the Nuclear Security Enterprise (NSE) to organize and store relevant materials data. For a complete discussion of the use of Granta:MI at NSE sites, see the FY21 annual report. Granta:MI is used by five NSE sites locally, and all NSE sites have access to an enterprise instance on the Enterprise Secure Network (ESN) as well as an unclassified development instance. It has been recognized by NNSA management that a shared repository for additive manufacturing (AM) data would not only ensure data and knowledge is not lost but would provide a pool of information relating AM inputs (build parameters, raw materials properties, post-processing information) to the as-built properties of AM parts. Such a pool of data would enable optimization of AM build design and help NNSA achieve the goals of shortening fielding times for new components.

36 MATERIALS SCIENCE↗

Aberration corrected RF flipper for high resolution neutron spectroscopy

Project Summary Company: Adelphi Technology, Inc. Title: Aberration-corrected High Frequency RF Flipper for High-Resolution Neutron Spectroscopy PI: Dr. Jay Theodore Cremer Topic: C55-11 Enhancement of Scattering Instrumentation Technology Used at Pulsed and Continuous Sources Subtopic: d. Other Statement of the problem or situation that is being addressed. The quest to understand heterogeneous and hierarchical materials is gathering momentum, as described in a 2015 report by the Basic Energy Sciences Advisory Committee on Challenges at the Frontiers of Matter and Energy. For the past 40 years a technique called neutron spin echo (NSE) has been used to probe molecular motions in such non-crystalline materials over time scales from 10’s of picoseconds to 100’s of nanoseconds. The method has provided unique information about the dynamics of soft heterogeneous materials, including confirmation of the de Gennes model of polymer reptation and quantitative measurement of bending constants of biologically relevant lipid membranes. However, scientists continue to clamor for even higher resolution than NSE can provide. Biomaterials, polymers, glasses, and artificially nanostructured materials all manifest slow molecular motions because of weak or competing interactions between subunits and are amenable to study with neutrons, provided sufficiently long dynamical correlation times can be achieved. All these materials have important applications to advanced technologies so understanding them is key to technological progress. General statement of how this problem is being addressed. We will address the need for high-resolution neutron spectroscopy by using a technique called Neutron Resonance Spin Echo (NRSE). While similar to NSE in many respects, this method has the potential to exceed the NSE capabilities, if 2 technical hurdles can be overcome. The major impediments to successful high-resolution NRSE are the availability of two technologies: a very high frequency, efficient, radiofrequency (rf) flipper for neutrons and a method to correct certain magnetic aberrations. Based on previous STTR support and follow-on research we have developed a suitable rf flipper and we have invented a method to correct the magnetic aberrations. Both technologies need refinement to make them suitable for implementation at a neutron source such as the Oak Ridge National Laboratory nuclear reactor. In this proposal we seek to perfect the two technologies and to combine them into a single, operationally convenient device. Commercial Applications and Other Benefits In view of the increasing demand for the unique scientific information that high resolution neutron spectroscopy can provide, we expect several major instrumentation upgrades at both U.S. and foreign neutron centers will require make use of the NRSE method over the coming decade, creating a market for the devices we will design. These components will enhance scientists’ abilities to probe the time dependence of density fluctuations in a wide range of hierarchical and heterogeneous materials many of which are vital to existing and future technologies. Key Words – Polarized Neutrons, Neutron Spin Echo, Neutron Scattering, advanced materials. Summary for Members of Congress Neutron beams are a powerful materials-science probe that provide unique information about the structure of matter. The proposed devices will accelerate scientific discoveries required to achieve national goals for new technological materials.

36 MATERIALS SCIENCE↗

An embedded variable step IMEX scheme for the incompressible Navier–Stokes equations

This report presents a series of implicit–explicit (IMEX) variable stepsize algorithms for the incompressible Navier–Stokes equations (NSE). Here, IMEX means the nonlinear term is treated fully explicitly while the remaining terms are treated implicitly. With the advent of new computer architectures there has been growing demand for low memory solvers of this type. The addition of time adaptivity improves the accuracy and greatly enhances the efficiency of the algorithm. We prove energy stability of an embedded first–second order IMEX pair. For the first order member of the pair, we prove stability for variable stepsizes, and analyze convergence. We believe this to be the first proof of this type for a variable stepsize IMEX scheme for the incompressible NSE. We then define and test a variable stepsize, variable order IMEX scheme using these methods. Our work contributes several firsts for IMEX NSE schemes, including an energy argument and error analysis of a two-step, variable stepsize method, and embedded error estimation for an IMEX multi-step method.

42 ENGINEERING↗

HydroEcoLSTM: A Python package with graphical user interface for hydro-ecological modeling with long short-term memory neural network

Machine learning (ML) is emerging as a promising tool for modeling hydro-ecological processes due to the increasing availability of large environmental data. However, the use of ML requires sufficient programming knowledge due to a lack of a graphical user interface (GUI). In this study, we introduced a GUI package, named HydroEcoLSTM, with the long short-term memory network (LSTM) as the core model, that allows non-ML experts to utilize their domain knowledge to construct complex ML models. We demonstrated the functionalities of HydroEcoLSTM with two practical examples, including (1) predictions of streamflow in both gauged and ungauged catchments and (2) predictions of multiple outputs (i.e., streamflow and isotope transport from two catchments). The simulation results obtained in both case experiments are satisfactory. In the first example, the average Nash–Sutcliffe Efficiency (NSE) for streamflow simulation during the testing period is 0.79 while the application of the trained model in two assumed ungauged catchments also achieves the average NSE of 0.68. In the second example, the average NSE for streamflow and instream isotope simulation during the testing period is 0.71. Ultimately, applications of HydroEcoLSTM with real-world examples demonstrate its potential use for practical applications and research without requiring extensive coding skills.

54 ENVIRONMENTAL SCIENCES↗

PFHydro: A New Watershed-Scale Model for Post-Fire Runoff Simulation

Runoff increases after wildfires that burn vegetation and create a condition of soil-water repellence (SWR). A new post-fire watershed hydrological model, PFHydro, was created to explicitly simulate vegetation interception and SWR effects for four burn severity categories: high, medium, low severity and unburned. The model was applied to simulate post-fire runoff from the Upper Cache Creek Watershed in California, USA. Nash–Sutcliffe modeling efficiency (NSE) was used to assess model performance. The NSE was 0.80 and 0.88 for pre-fire water years (WY) 2000 and 2015, respectively. NSE was 0.88 and 0.93 for WYs 2016 (first year post-fire) and 2017 respectively. The simulated percentage of surface runoff in total runoff of WY 2016 was about six times that of pre-fire WY 2000 and three times that of WY 2015. The modeling results suggest that SWR is an important factor for post-fire runoff generation. In conclusion, the model was successful at simulating SWR behavior.

54 ENVIRONMENTAL SCIENCES↗