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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Cyber Threat Assessment Methodology for Autonomous and Remote Operations for Advanced Reactors (Conference Presentation)

The next generation of Advanced Reactors include planned capabilities for both Autonomous (operating without human interaction for a set period-of-time) and Remote (operating with human interaction from a separate physical location) Operations. Existing Nuclear Reactor architectures include a set of safety and security constraints tightly coupled with personnel policies and procedures. As Advanced Reactors are fielded with these new Autonomous and Remote operational capabilities, the architectures and associated infrastructure services and components will perceivably expand the overall attack surface and risk calculations with regards to safe and secure operations. This paper is part of an FY21 work program focused on ensuring Advanced Reactor designs are informed with threat-based guidance on design and operation of Secure Architectures with a specific focus on the deployment of Autonomous Systems in support of Advanced Reactor Operations. The next phase of this research program is to complement produce a methodology for assessment of the cyber threat against these architectures as well as a catalogue of Use Cases to support the Advanced Reactor community in their implementation of Autonomous and Remote Operations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Coagulation kinetics beyond mean field theory using an optimised Poisson representation

Binary particle coagulation can be modelled as the repeated random process of the combination of two particles to form a third. The kinetics may be represented by population rate equations based on a mean field assumption, according to which the rate of aggregation is taken to be proportional to the product of the mean populations of the two participants, but this can be a poor approximation when the mean populations are small. However, using the Poisson representation, it is possible to derive a set of rate equations that go beyond mean field theory, describing pseudo-populations that are continuous, noisy, and complex, but where averaging over the noise and initial conditions gives the mean of the physical population. Such an approach is explored for the simple case of a size-independent rate of coagulation between particles. Analytical results are compared with numerical computations and with results derived by other means. In the numerical work, we encounter instabilities that can be eliminated using a suitable “gauge” transformation of the problem [P. D. Drummond, Eur. Phys. J. B 38, 617 (2004)] which we show to be equivalent to the application of the Cameron-Martin-Girsanov formula describing a shift in a probability measure. The cost of such a procedure is to introduce additional statistical noise into the numerical results, but we identify an optimised gauge transformation where this difficulty is minimal for the main properties of interest. For more complicated systems, such an approach is likely to be computationally cheaper than Monte Carlo simulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Experimental validation of the mechanistic scale-up methodology of gas–solid spouted beds using radioactive particle tracking (RPT)

The very high-temperature reactors (VHTRs) are highly ranked among candidates of Generation IV of nuclear reactors due to their high efficiency, safety, the resistance to proliferation, and reliability. The VHTRs are preferentially fueled by Tristructural-isometric (TRISO) coated fuel particles which has fuel kernels of fissile material coated by four coating layers: a porous buffer pyrolysis carbon layer (buffer PyC), an inner dense pyrolysis carbon layer (IPyC), a silicon carbide layer (SiC) and an outer dense pyrolysis carbon layer (OPyC). The heart of the operation and safety of the VHTRs significantly depends on the reliability of the coating layers of TRISO particles to retain metallic and gaseous fission products within the particles. The technique used for coating TRISO particles are gas-solids spouted beds via chemical vapor deposition (CVD). Fabrication of high-quality low-defect TRISO fuel particles fuel at larger scale spouted beds is required to support the commercialization of the VHTRs. In this work, our new developed mechanistic scale-up methodology of gas-solids spouted beds based on matching the radial profile of gas-holdup has been demonstrated and validated using radioactive particle tracking (RPT). Two spouted beds of small and larger scales were used in the study. Three sets of conditions were carried out which include the conditions of the reference case in the large scale, conditions that provide similar gas holdup radial profile to that of the reference case and conditions that provided dissimilar gas holdup radial in the small-scale spouted beds. The results confirm the validation of the scale-up methodology in terms of the dimensionless values of the spout diameter, cumulative probability distribution of the solids particles penetration into the spout, fraction of cycle time in each region of the bed, the radial profiles of the dimensionless values of the root-mean-square particle velocities and solids eddy diffusivity. Finally, the results further advance the knowledge and understanding of the gas-solids spouted beds provide deeper insight into their solids dynamics and presenting important benchmarking data for validating computational fluid dynamics codes and models. At last, procedures are established for the implementation of the new scale-up methodology.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Unconventional Pathways to Carbide Phase Synthesis via Thermal Decomposition of UI 4 (1,4-dioxane) 2

UI4(1,4-dioxane) 2 was subjected to laser-based heating-a method that enables localized, fast heating (T > 2000 °C) and rapid cooling under controlled conditions (scan rate, power, atmosphere, etc.)-to understand its thermal decomposition. A predictive computational thermodynamic technique estimated the decomposition temperature of UI 4 (1,4-dioxane) 2 to uranium (U) metal to be 2236 °C, a temperature achievable under laser irradiation. Dictated by the presence of reactive, gaseous byproducts, the thermal decomposition of UI 4 (1,4-dioxane) 2 under furnace conditions up to 600 °C revealed the formation of UO 2 , UI x , and U(C 1–x O x ) y , while under laser irradiation, UI 4 (1,4-dioxane) 2 decomposed to UO 2 , U(C 1–x O x ) y , UC 2–z O z , and UC. Despite the fast dynamics associated with laser irradiation, the central uranium atom reacted with the thermal decomposition products of the ligand (1,4-dioxane = C 4 H 8 O 2 ) instead of producing pure U metal. In conclusion, the results highlight the potential to co-develop uranium precursors with specific irradiation procedures to advance nuclear materials research by finding new pathways to produce uranium carbide.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Understanding the TiH (2-x) /TiO y System at Elevated Temperature: A Literature Review

Titanium hydride of varying TiH stoichiometry is used in pyrotechnic compositions. In order to yield consistent performance, manufacturing processes must be developed to ensure precise and reproducible material properties, including composition and morphology. Legacy synthesis protocols are not comprehensive nor are the required apparatuses still available. To guide the development of novel production procedures, this report reviews literature on relevant chemical reactions and diffusion events occurring at elevated temperature in the TiH (2-x) /TiO y system. Titanium hydride exposed to air spontaneously forms a passivating oxide layer. Upon heating, significant hydrogen release, which is accompanied by changes to the surface oxide layer, is noted by 375–400°C. At higher temperatures (above about 500°C) the oxide layer is reported to be essentially nonexistent as a result of oxide-layer dissolution processes and, potentially, oxide-layer reduction due to water formation. Based on the reviewed literature, we hypothesize that, by 500°C, the surface layer consists of an oxyhydride phase, which is a solid solution of oxygen in titanium hydride. We believe that hydrogen release from titanium hydride is controlled by the kinetics of molecular hydrogen desorption on the oxyhydride surface. No literature data is available for corresponding activation energies of the dynamic desorption process, and the equilibrium phase diagram of this three-component system remains largely unexplored as well. These gaps in knowledge might be addressed through coordinated computational modeling and experimental efforts.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Non-abelian symmetries in tensor networks: A quantum symmetry space approach

A general framework for non-abelian symmetries is presented for matrix-product and tensor-network states in the presence of well-defined orthonormal local as well as effective basis sets. The two crucial ingredients, the Clebsch-Gordan algebra for multiplet spaces as well as the Wigner-Eckart theorem for operators, are accounted for in a natural, well-organized, and computationally straightforward way. The unifying tensor-representation for quantum symmetry spaces, dubbed QSpace, is particularly suitable to deal with standard renormalization group algorithms such as the numerical renormalization group (NRG), the density matrix renormalization group (DMRG), or also more general tensor networks such as the multi-scale entanglement renormalization ansatz (MERA). In this paper, the focus is on the application of the non-abelian framework within the NRG. A detailed analysis is presented for a fully screened spin- 3/2 three-channel Anderson impurity model in the presence of conservation of total spin, particle-hole symmetry, and SU(3) channel symmetry. The same system is analyzed using several alternative symmetry scenarios based on combinations of U(1){sub charge}, SU(2){sub spin}, SU(2){sub charge}, SU(3){sub channel}, as well as the enveloping symplectic Sp(6) symmetry. These are compared in detail, including their respective dramatic gain in numerical efficiency. In the Appendix, finally, an extensive introduction to non-abelian symmetries is given for practical applications, together with simple self-contained numerical procedures to obtain Clebsch-Gordan coefficients and irreducible operators sets. The resulting QSpace tensors can deal with any set of abelian symmetries together with arbitrary non-abelian symmetries with compact, i.e. finite-dimensional, semi-simple Lie algebras. - Highlights: Black-Right-Pointing-Pointer We introduce a transparent framework for non-abelian symmetries in tensor networks. Black-Right-Pointing-Pointer The framework was successfully applied within the numerical renormalization group. Black-Right-Pointing-Pointer Combinations of SU(N{<=}3) and Sp(6) are implemented and discussed in detail. Black-Right-Pointing-Pointer Non-abelian symmetries allow to speed up calculations by orders of magnitude. Black-Right-Pointing-Pointer The framework is equally applicable to other tensor networks such as DMRG or MERA.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Evaluation of Physical Security Risk for Potential Implementation of FLEX using Dynamic Simulation Methods

The requirements for United States nuclear power plants to maintain a large onsite physical security force contribute to their large operational costs. The cost of maintaining the current physical security posture is approximately 10% of the overall operation and maintenance budget for commercial nuclear power plants. The goal of the Light Water Reactor Sustainability Program Physical Security Pathway is to develop tools, methods, and technologies and provide the technical basis for an optimized physical security posture. This pathway will analyze and minimize the conservatisms built into current security postures in order to reduce security costs while still ensuring adequate security and operational safety. The research performed at Idaho National Laboratory within this pathway has successfully developed a dynamic force-on-force (FOF) modeling framework using various computer simulation tools and integrated them with the dynamic assessment Event Modeling Risk Assessment using Linked Diagrams (EMRALD) tool. This document provides an overview of lessons learned in applying a dynamic computational framework that links results from a commercially available FOF simulation tool, a commercially available thermal-hydraulic tool, and EMRALD to an operating commercial nuclear power plant. This process of including plant procedures and multiple analysis results is being called Modeling and Analysis for Safety Security using Dynamic EMRALD Framework. Previous reports described how a user could integrate their plant-specific FOF models with the dynamic simulation tool EMRALD, model operator actions, integrate with probabilistic risk assessment tools, such as Computer Aided Fault Tree Analysis System or Systems Analysis Programs for Hands-on Integrated Reliability Evaluations, and with thermal-hydraulic tools, such as RELAP-5. Previous reports applied various combinations of available simulations codes with EMRALD using generic plant models to demonstrate how to perform the analysis. This report documents the results of applying the dynamic computational framework to an actual nuclear facility using their security scenarios and timelines. The purpose of this study was to verify that results achieved using generic models are similar to actual plant results and to refine our guidance of the use of the framework. Such an assessment enables further analysis, such as what-if scenarios and staff-reduction evaluation, thereby optimizing physical security at plants. NOTE: The work performed in this report is based on a generic EMRALD model with actual plant data used for the analysis. However, only the generic model and general results of the analysis are in the report. No plant’s sensitive information is discussed in this report. The discussion shows examples of insights that can be obtained from the MASS-DEF methodology.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Statistical Analyses of Post Irradiation Experiments of the BWR Forsmark

Computer codes which are to be used in nuclear safety research need to be validated prior to their application. For depletion codes, this validation can be done using data from post irradiation experiments (PIE). These experiments consist of a radiochemical analysis of small parts of a fuel rod (FR), which has been irradiated in a nuclear power plant as part of a fuel assembly (FA). This analysis allows the deduction of the isotopic composition of nuclides important for the desired application case. In addition the operation history at the sample location needs to be known and reported with the analysis results. In our work, we perform uncertainty and sensitivity analyses of a model based on a sample from the boiling water reactor (BWR) Forsmark-3 in order to deduce the influence of uncertain system parameters on the nuclide composition of the depleted fuel. In a second step we compare the resulting uncertainties of the nuclide densities with the deviation between their calculated and experimental values. The goal is to obtain quantitative uncertainty data which can be accounted for in a validation procedure. We use the Monte Carlo sampling approach, i.e. repeating the model calculation using statistically varied sets of the uncertain input parameters and analyzing the distributions of the result values statistically. BWR depletion calculations are especially demanding due to the increased complexity and heterogeneity compared to pressurized water reactors (PWR): extensively variable enrichments, complex FA geometries, partial length FRs, strong axially varying moderator density and the common use of gadolinium as burnable absorber in some of the FRs. However, the precise and correct calculation of BWR-depletion is extremely important in view of a possible application in burnup credit for BWR FAs. Therein credit is taken for the reduced reactivity of spent fuel due to the depletion of {sup 235}U for transport and intermediate or final storage.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

An implicit-explicit time splitting strategy for the far SOL plasma fluid model with DG-FEM discretization

We consider a far scrape-off layer (SOL) plasma fluid model of ions that is governed by a Braginskiitype model: a one-dimensional, nonlinear system of advection-diffusion equations coupled with a diffusion equation for neutral particles. Our motivation for studying this system arises from the coupling between the edge plasma and radio-frequency (RF) heating, where solving a far SOL plasma fluid model provides critical insights into edge plasma dynamics. Numerical simulations of plasma fluid models require advanced computational techniques to achieve both efficiency and accuracy, especially when resolving the boundary layer in magnetically confined plasmas. In this work, we propose an implicit-explicit time operator splitting strategy that allows for an efficient solution algorithm, where the diffusive terms are treated semi-implicitly requiring only a linear solve, while the advection part is handled explicitly using a strong-stability-preserving Runge-Kutta (SSP-RK3) scheme. This leads to a fully decoupled system in which the diffusion and advection sub-problems can be solved separately, simplifying the overall solution procedure and allowing for efficient parallelization, which is particularly relevant for exploring the impact of RF heating on the SOL plasma. The main challenge of the discretization is due to the strong coupling between diffusion and advection, particularly through the boundary conditions. This makes implementation of such a scheme in an accurate and stable manner nontrivial. We discuss in detail how to split the equations and manage boundary conditions to maintain stability and well-posedness for each subsystem. We also describe a spatial discretization approach, based on the discontinuous Galerkin finite element method (DG-FEM) and present numerical results for a one-dimensional system.

Burkovska, Olena [ORNL] (ORCID:0000000163101130)↗
DOE OSTI2024

Image-based modeling of coupled electro-chemo-mechanical behavior of Li-ion battery cathode using an interface-modified reproducing kernel particle method

Abstract An interface-modified reproducing kernel particle method (IM-RKPM) is introduced in this work to allow for a direct model construction from image pixels of heterogeneous polycrystalline Li-ion battery microstructures. The interface-modified reproducing kernel (IM-RK) approximation is constructed through scaling of a kernel function by a regularized distance function in conjunction with strategic placement of interface node locations. This leads to RK shape functions with either weak or strong discontinuities across material interfaces, suitable for modeling various interface mechanics. With the placement of a triple junction node and distance-based scaling of kernel functions, the resulting IM-RK shape function also possesses proper discontinuities at the triple junctions. This IM-RK approximation effectively remedies the well-known Gibb’s oscillation in the smooth approximation of discontinuities. Different from the conventional meshfree approaches for interface discontinuities, this IM-RK approach is done without additional degrees of freedom associated with the enrichment functions, and it is formulated with the standard procedures in the RK shape function construction. This work focuses on identifying the accuracy and convergence properties of IM-RKPM for modeling the coupled electro-chemo-mechanical system. A linear patch test is formulated and numerically tested for the electro-chemo-mechanical coupled problem with a Butler–Volmer boundary condition representing the physical conditions in Li-ion battery microstructures. This is followed by verification of the optimal rates of convergence of IM-RKPM for solving the coupled problem with higher order solutions. The image-based modeling of Li-ion battery microstructures in the numerical examples demonstrates the applicability of the proposed method to realistic Li-ion battery materials modeling.

25 ENERGY STORAGE↗
DOE OSTI2015

Fully Autonomous Multiplet Event Detection: Application to Local-Distance Monitoring of Blood Falls Seismicity

We apply a fully autonomous icequake detection methodology to a single day of high-sample rate (200 Hz) seismic network data recorded from the terminus of Taylor Glacier, ANT that temporally coincided with a brine release episode near Blood Falls (May 13, 2014). We demonstrate a statistically validated procedure to assemble waveforms triggered by icequakes into populations of clusters linked by intra-event waveform similarity. Our processing methodology implements a noise-adaptive power detector coupled with a complete-linkage clustering algorithm and noise-adaptive correlation detector. This detector-chain reveals a population of 20 multiplet sequences that includes ~150 icequakes and produces zero false alarms on the concurrent, diurnally variable noise. Our results are very promising for identifying changes in background seismicity associated with the presence or absence of brine release episodes. We thereby suggest that our methodology could be applied to longer time periods to establish a brine-release monitoring program for Blood Falls that is based on icequake detections.

42 ENGINEERING↗
DOE OSTI2012

Stability and error analysis of nodal expansion method for convection-diffusion equation

The development, and stability and error analyses of nodal expansion method (NEM) for one dimensional steady-state convection diffusion equation is presented. Following the traditional procedure to develop NEM, the discrete formulation of the convection-diffusion equation, which is similar to the standard finite difference scheme, is derived. The method of discrete perturbation analysis is applied to this discrete form to study the stability of the NEM. The scheme based on the NEM is found to be stable for local Peclet number less than 4.644. A maximum principle is proved for the NEM scheme, followed by an error analysis carried out by applying the Maximum principle together with a carefully constructed comparison function. The scheme for the convection diffusion equation is of second-order. Numerical experiments are carried and the results agree with the conclusions of the stability and error analyses. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Review—Micro-Fuel Cell Principal Biosensors for Monitoring Transdermal Volatile Organic Compounds in Humans

Knowledge of transduction mechanisms in biosensing applications paves the way for ultrasensitive and dynamic detection in living systems. Real-world biosensing applications where ultra-sensitivity and dynamic detection are paramount include monitoring the anesthetic agent concentration during surgery; the slightest variation in concentration can potentially result in a life-threatening overdose or, on the other end of the spectrum, the patient’s awareness during the procedure. We review the benefits and functions of the transcutaneous biosensor device compared with other current technology and discuss the sensor’s capability to accurately measure volatile anesthetic gas concentration in blood using fuel cell technology. We review fundamental concepts of fuel-cell technology for wearable bio-sensing applications. The fuel cell sensor can also continuously monitor other volatile organic compounds making it versatile with numerous potential applications.

42 ENGINEERING↗
DOE OSTI2024

Poromechanical cohesive interface element with combined Mode I-II cohesive zone elastoplasticity for simulating fracture in fluid-saturated porous media

A combined Mode I-II cohesive zone (CZ) elasto-plastic constitutive model, and a two-dimensional (2D) cohesive interface element (CIE) are formulated and implemented at small strain within an ABAQUS User Element (UEL) for simulating 2D crack nucleation and propagation in fluid-saturated porous media. Here, the CZ model mitigates problems of convergence for the global Newton-Raphson solver within ABAQUS, which when combined with a viscous stabilization procedure allows for simulation of post-peak response under load control for coupled poromechanical finite element analysis, such as concrete gravity dam stability analysis. Verification examples are presented, along with a more complex ambient limestone-concrete wedge fracture experiment, water-pressurized concrete wedge experiment, and concrete gravity dam stability analyses. A calibration procedure for estimating the CZ parameters is demonstrated with the limestone-concrete wedge fracture process. For the water-pressurized concrete wedge fracture experiment it is shown that the inherent time-dependence of the poromechanical CIE analysis provides a good match with experimental force versus displacement results at various crack mouth opening rates, yet misses the pore water pressure evolution ahead of the crack tip propagation. This is likely a result of the concrete being partially-saturated in the experiment, whereas the finite element analysis assumes fully water saturated concrete. For the concrete gravity dam analysis, it is shown that base crack opening and associated water uplift pressure leads to a reduced Factor of Safety, which is confirmed by separate analytical calculations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Reassessment of uncertainties for the PU-MET-INTER-002 benchmark - 14432

Uncertainty for the PU-MET-INTER-002 benchmark of ZPR-6/10 was unusually large for a ZPR assembly and was dominated by the uncertainties in matrix tube pitch and composition uncertainties for plutonium, graphite and stainless steel plates. The original uncertainty analysis for PU-MET-INTER-002 was limited by computer resources, software and the nuclear data available in 2002, all of which have been improved since. An as-built Monte Carlo model of ZPR-6/10 was used to quantify components of the transformation from the detailed model to a simplified RZ benchmark in 2002. Compositional uncertainties were estimated based upon TWODANT calculations of the RZ benchmark model (20 group, S{sub 8} - P{sub 1}). MC{sup 2}-2 was used with END/B-V.2 data to generate homogenized cross section data for TWODANT. The MC{sup 2}-2 calculations did not account for lattice cell spatial heterogeneity which was driven by the manual process required to generate ∼80 modifications to the deterministic model and by the software limitations of MC{sup 2}-2. Improvements to DIF3D-VARIANT, development of the MC{sup 2}-3 and BuildZPRModel codes, and better computer resources make accurate 3D transport calculations of reactivity changes practical today. BuildZPRModel imports the as-built geometry and creates a 'drawer' homogenized DIF3D model where each radial DIF3D mesh is the exact size of a single ZPR matrix tube and drawer. A MC{sup 2}-3 input is constructed for each drawer to produce homogenized cross section data where the spatial cell heterogeneity is captured by solving a 1D MOC transport calculation on the ultrafine energy group level. Collapsing 3D drawers into 1D MC{sup 2}-3 drawer models follows conventional procedures and is done by BuildZPRModel. MCNP6 was used to re-compute relevant geometry components of the uncertainty using ENDF/B-VII.0 data with the as-built model. Changes in the geometry components compared with earlier results are insignificant. DIF3D calculations of the compositional uncertainties were performed using 33, 70, 116, 230, 425, and 703 group energy structures and selectively combined with P{sub 3}-P{sub 7} transport approximations and P{sub 1} and P{sub 3} scattering kernels. 3D diffusion theory calculations were also performed for comparison. Many composition uncertainty components were essentially unchanged with the updated methodology. However, the dominant experimental uncertainty for PU-MET-INTER-002 is the composition of stainless steel. The new calculations reduce the stainless steel uncertainty from ∼115 pcm to ∼70 pcm which significantly reduces the total uncertainty for PU-MET-INTER-002. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

Atomic-Scale Quantification of Interfacial Binding between Peptides and Inorganic Crystals: The Case of Calcium Carbonate Binding Peptide on Aragonite

Using a specific explicitly solvated interface model between a calcium carbonate binding peptide and crystalline aragonite, we investigate the electronic structure, atomic bonding, solvation effect, and the role of hydrogen bonding on the cohesion, stability, and functionality of this complex hybrid system using density functional calculation. The large interface model is strategically constructed using a stepwise procedure followed by ab initio molecular dynamics to obtain the optimal conformation. The calculated data on the electronic structure and bonding are analyzed in terms of three structural parts: aragonite, peptide, and water. Next, we focus on the binding between aragonite (001) surface and the peptide mediated by water. Finally, specific interatomic bonding between the amino acids in peptide and the (001) surface of aragonite is quantified. A single quantum mechanical metric, the total bond order density (TBOD), infers the dynamic interplay of different competing interactions. Four amino acids HIS1, ARG6, MET7, and TRP11 in the peptide sequence have strong interfacial Ca–O bonding and O···H hydrogen bonding between aragonite and peptide. The calculated Young’s modulus 33.37 GPa is in line with the measured value for nacre. Our approach for interfacial study between aragonite and a calcium carbonate binding peptide offers a broad perspective for probing complex interactions between the biomimetic interfaces. Finally, TBOD can be used as an effective parameter in ranking the efficacy of peptide–surface interactions and in providing a programmable design for bio-inspired material interfaces based on computational means.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Beyond the Hype: An Evaluation of Commercially Available Machine-Learning-Based Malware Detectors

There is a lack of scientific testing of commercially available malware detectors, especially those that boast accurate classification of never-before-seen (i.e., zero-day) files using machine learning (ML). Consequently, efficacy of malware detectors is opaque, inhibiting end users from making informed decisions and researchers from targeting gaps in current detectors. In this paper, we present a scientific evaluation of four prominent commercial malware detection tools to assist an organization with two primary questions: To what extent do ML-based tools accurately classify previously and never-before-seen files? Is purchasing a network-level malware detector worth the cost? To investigate, we tested each tool against 3,536 total files (2,554 or 72% malicious, 982 or 28% benign) of a variety of file types, including hundreds of malicious zero-days, polyglots, and APT-style files, delivered on multiple protocols. We present statistical results on detection time and accuracy, consider complementary analysis (using multiple tools together), and provide two novel applications of the recent cost-benefit evaluation procedure of Iannacone & Bridges. Although the ML-based tools are more effective at detecting zero-day files and executables, the signature-based tool might still be an overall better option. Both network-based tools provide substantial (simulated) savings when paired with either host tool, yet both show poor detection rates on protocols other than HTTP or SMTP. Our results show that all four tools have near-perfect precision but alarmingly low recall, especially on file types other than executables and office files—37% of malware, including all polyglot files, were undetected. Priorities for researchers and takeaways for end users are given. Code for future use of the cost model is provided.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Quantum surrogate models for uncertainty quantification

Surrogate models are a critical ingredient to computation-based design and validation of many DOE mission-relevant physical systems. When first-principles computation of properties of a physical systems becomes pro hibitive, surrogate models are the only path towards achieving tasks such as uncertainty quantification (UQ), exploration of design space, and validation of design choices. In this project we have developed and demonstrated a new surro gate modeling paradigm for complex models that is data-driven, non-intrusive, and has the potential to be versatile and equipped with performance guaran tees. This combination of features is absent in existing surrogate modeling tools. The framework we have developed in this project exploits a quantum-classical correspondence to establish a quantum system that mimics the dynamics of the classical Hamiltonian system from which data in the form of temporal snapshots is provided. Since quantum dynamics propagates distributions over observables, the framework is naturally suited to propagation of epistemic uncertainties in the form of distributions over initial state and parametric uncertainties. In this project, we take the first step in establishing this novel framework by deriving a quantization and de-quantization procedure, demonstrating the accuracy of the quantum surrogate models these define using two model systems, and defining the next steps in maturing the framework towards a tool applicable to Sandia mission-relevant problems.

97 MATHEMATICS AND COMPUTING↗