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At least 199 records · Page 11

Predicting SARS-CoV-2 Variant Using Non-Invasive Hand Odor Analysis: A Pilot Study

The adaptable nature of the SARS-CoV-2 virus has led to the emergence of multiple viral variants of concern. This research builds upon a previous demonstration of sampling human hand odor to distinguish SARS-CoV-2 infection status in order to incorporate considerations of the disease variants. This study demonstrates the ability of human odor expression to be implemented as a non-invasive medium for the differentiation of SARS-CoV-2 variants. Volatile organic compounds (VOCs) were extracted from SARS-CoV-2-positive samples using solid phase microextraction (SPME) coupled with gas chromatography–mass spectrometry (GC–MS). Sparse partial least squares discriminant analysis (sPLS-DA) modeling revealed that supervised machine learning could be used to predict the variant identity of a sample using VOC expression alone. The class discrimination of Delta and Omicron BA.5 variant samples was performed with 95.2% (±0.4) accuracy. Omicron BA.2 and Omicron BA.5 variants were correctly classified with 78.5% (±0.8) accuracy. Lastly, Delta and Omicron BA.2 samples were assigned with 71.2% (±1.0) accuracy. This work builds upon the framework of non-invasive techniques producing diagnostics through the analysis of human odor expression, all in support of public health monitoring.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

PVwindow (Photovoltaic Window Simulator) [SWR-22-01]

PVwindow simulates photovoltaic window properties by allowing the user build stacks of thin film materials that compose the window layers. The only needed inputs are the complex refractive indices and thicknesses of the materials. The software will simulate the optical transmission, front reflection, and back reflection of the stack using the transfer matrix method. Properties specific to PV window optics such as visible transmittance and color are also calculated. The optics code extracts the number of absorbed photons in the PV absorber layer and solves the single diode equation to yield theoretical photovoltaic metrics such as power conversion efficiency, fill factor, open circuit voltage, and short circuit current of the PV window when illuminated at an arbitrary angle or from either side of the stack. The software tool ultimately allows researchers to design photovoltaic windows and simulate their properties. The software also exports files that can be read into LBL Window software or into the EnergyPlus and Open Studio building energy modeling software to determine larger scale energy impacts of PV window integration.

Wheeler, Lance↗

Correlations Between Panoramic Imagery and Gamma-Ray Background in an Urban Area

When searching for radiological sources in an urban area, a vehicle-borne detector system will often measure complex, varying backgrounds primarily from natural gamma-ray sources. Much work has been focused on developing spectral algorithms that retain sensitivity and minimize the false-positive rate even in the presence of such spectral and temporal variability. However, information about the environment surrounding the detector system might also provide useful clues about the expected background, which if incorporated into an algorithm, could improve performance. Recent work has focused on extensive measuring and modeling of urban areas with the goal of understanding how these complex backgrounds arise. This work presents an analysis of panoramic video images and gamma-ray background data collected in Oakland, California, by the radiological multisensor analysis platform (RadMAP) vehicle. Features were extracted from the panoramic images by semantically labeling the images and then convolving the labeled regions with the detector response. A linear model was used to relate the image-derived features to gamma-ray spectral features obtained using nonnegative matrix factorization (NMF) under different regularizations. Here we find some gamma-ray background features correlate strongly with image-derived features that measure the response-adjusted solid angle subtended by sky and buildings, and we discuss the implications for the development of future, contextually aware detection algorithms.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Optical contrast analysis of α -RuCl 3 nanoflakes on oxidized silicon wafers

α-RuCl 3 , a narrow-band Mott insulator with a large work function, offers intriguing potential as a quantum material or as a charge acceptor for electrical contacts in van der Waals devices. In this work, we perform a systematic study of the optical reflection contrast of α-RuCl 3 nanoflakes on oxidized silicon wafers and estimate the accuracy of this imaging technique to assess the crystal thickness. Via spectroscopic micro-ellipsometry measurements, we characterize the wavelength-dependent complex refractive index of α-RuCl 3 nanoflakes of varying thickness in the visible and near-infrared. Building on these results, we simulate the optical contrast of α-RuCl 3 nanoflakes with thicknesses below 100 nm on SiO 2 /Si substrates under different illumination conditions. We compare the simulated optical contrast with experimental values extracted from optical microscopy images and obtain good agreement. Finally, we show that optical contrast imaging allows us to retrieve the thickness of the RuCl 3 nanoflakes exfoliated on an oxidized silicon substrate with a mean deviation of –0.2 nm for thicknesses below 100 nm with a standard deviation of only 1 nm. Our results demonstrate that optical contrast can be used as a non-invasive, fast, and reliable technique to estimate the α-RuCl 3 thickness.

2D materials↗

Graph-component approach to defect identification in large atomistic simulations

In this work, the graph-theoretical concept of connected components is employed to extract the evolution of defect configurations in a polycrystalline aluminum structure containing ~8.3 million atoms. This graph-component approach is applied to reveal details of defect formation, transport, and transformation in the polycrystalline Al under large shear deformation. Building upon standard nearest neighbor analysis, graph theory and associated tools are used to reduce the multi-million-atom system into discrete component subgraphs that represent distinct structural defects. This method allows the automated identification, characterization, and tracking of defective regions within large volumes of data representing atomic-scale processes. Such analysis elucidates relationships between external stimuli, such as strain, and defect distributions, which have a large influence on material properties. The Graph Analytics for Large Atomistic Simulations (GALAS) codebase that implements this analysis, together with user guidance, is openly available at https://github.com/pnnl/galas.

36 MATERIALS SCIENCE↗

Local microwave sensing of excitons and their electrical environment

Excitons in atomically thin transition metal dichalcogenides (TMDs) possess intriguing optical properties, drawing interest for both technology and fundamental research. However, as the demands for nanodevice applications and the exploration of fundamental physics push toward smaller, subwavelength scales, studying them locally is challenging. In this work, we introduce a cryogenic scanning probe photoelectrical sensing technique, termed exciton-resonant microwave impedance microscopy (ER-MIM), to measure the excitonic responses in a monolayer MoSe 2 device at 1.5K. From the microwave signal changes, we identify exciton polarons and their Rydberg states. Building on these observations, we systemically reveal the local and nonlocal effects of carrier density, inhomogeneous electric fields, as well as dielectric screening on excitons, beyond the reach of conventional probes. By further integrating deep learning techniques, we precisely extracted the electrical parameters surrounding excitons, demonstrating a quantified, exciton-assisted nanoscale electrometry. Our results provide new insight into exciton-environment interactions, establish ER-MIM as a powerful optoelectronic sensing platform, and open avenues for exciton-based quantum control and device technologies.

scanning probe microscopy↗

Expansion of Hazards and Probabilistic Risk Assessments of a Light-Water Reactor Coupled with Electrolysis Hydrogen Production Plants

This report builds upon the body of work sponsored by the Department of Energy (DOE) Light-Water Reactor Sustainability (LWRS) Flexible Power Operation and Generation (FPOG) program that presented generic probabilistic risk assessments (PRAs) for the addition of a heat extraction system (HES) to light-water reactors to support the co-location of a high temperature hydrogen electrolysis facility (HTEF). Probabilistic and deterministic hazards assessments and risk analyses are leveraged throughout this report. Several improvements and new analyses are included in this report. First, higher amounts of detail in the specifications of the generic HTEFs are used to produce scaled results for a 100, 500, and 1000 MW nominal hydrogen production facility. An additional hazard assessment of 1000 kg of hydrogen storage is performed. The facility hazards and footprint are assessed to determine the safe distance required for placement near the nuclear power plant (NPP). Second, specific designs for corresponding HESs for the different levels of support required by the HTEFs are analyzed in the PRA model. Third, a hazards analysis of the specified HTEFs leads not only to effects of the quantified risk assessment for the NPP, but also qualitative hazards assessment for the community. Finally, a seismic analysis and a high winds analysis have each been added to the PRA. The results investigate the applicability of the potential licensing approaches which do not require a full United States (U.S.) Nuclear Regulatory Commission (NRC) licensing review. The PRAs are generic and include listed assumptions. The HTEF design built for this project has further eliminated many conservative assumptions from the prior PRAs in this series. The PRA results indicate that the 10 CFR 50.59 licensing approach is justified due to the minimal increase in initiating event frequencies for all design basis accidents, with none exceeding 7.7%. The PRA results for core damage frequency and large early release frequency support the use of NRC Regulation Guide 1.174 as further risk information that supports a change without a full licensing amendment review. The hazard analyses and PRA confirm the need for engineered blast barriers of storage tanks and the common production header leaving the HTEF. The hazards analyses and PRA also confirm with high confidence that using the assumptions of design in this report that the safety case for licensing an HES addition and an HTEF sited with its unprotected high-pressure stage components 187 meters from the NPP’s transmission towers (the most fragile structure, system, and component) is strong.

08 HYDROGEN↗

Linking Pharmacogenomic Information on Drug Safety and Efficacy with Ethnic Minority Populations

Numerous prescription drugs’ labeling contains pharmacogenomic (PGx) information to aid health providers and patients in the safe and effective use of drugs. However, clinical studies for such PGx biomarkers and related drug doses are generally not conducted in diverse ethnic populations. Thus, it is urgently important to incorporate PGx information with genetic characteristics of racial and ethnic minority populations and utilize it to promote minority health. In this project a bioinformatics approach was developed to enhance the collection of PGx information related to ethnic minorities to pave the way toward understanding the population-wide utility of PGx information. To address this challenge, we first gathered PGx information from drug labels. Second, we extracted data on the allele frequency information of genetic variants in ethnic minority groups from public resources. Then, we collected published research articles on PGx biomarkers and related drugs for reference. Finally, the data were integrated and formatted to build a new PGx database containing information on known drugs and biomarkers for ethnic minority groups. This database provides scientific information needed to evaluate available PGx information to enhance drug dose selection and drug safety for ethnic minority populations.

60 APPLIED LIFE SCIENCES↗

FL-DISCO: Federated Generative Adversarial Network for Graph-based Molecule Drug Discovery: Special Session Paper

The outbreak of the global COVID-19 pandemic emphasizes the importance of collaborative drug discovery for high effectiveness; however, due to the stringent data regulation, data privacy becomes an imminent issue needing to be addressed to enable collaborative drug discovery. In addition to the data privacy issue, the efficiency of drug discovery is another key objective since infectious diseases spread exponentially and effectively conducting drug discovery could save lives. Advanced Artificial Intelligence (AI) techniques are promising to solve these problems: (1) Federated Learning (FL) is born to keep data privacy while learning data from distributed clients; (2) graph neural network (GNN) can extract structural properties of molecules whose underlying architecture is the connected atoms; and (3) generative adversarial network (GAN) can generate novel molecules while retaining the properties learned from the training data. In this work, we make the first attempt to build a holistic collaborative and privacy-preserving FL framework, namely FL- DISCO, which integrates GAN and GNN to generate molecular graphs. Experimental results demonstrate the effectiveness of FL- DISCO on: (1) IID data for ESOL and QM9, where FL-DISCO can generate highly novel compounds with high drug-likeliness, uniqueness and LogP scores compared to the baseline; (2) non- IID data for ESOL and QM9, where FL-DISCO generates 100% novel compounds with high validity and LogP scores compared to the baseline. We also demonstrate how different fractions of clients, generator and discriminator architectures affect our evaluation scores.

Manu, Daniel↗

Experience with Inner Reflector Plug exchange in SNS

The Inner Reflector Plug (IRP) is a central component of the Spallation Neutron Source target monolith, which houses the mercury target and four liter-sized neutron moderator units. It is exposed to high-level radiation fields during routine operation and builds up significant activity. The IRP needs to be replaced due to moderator neutron poison and decoupler burn-out, which is used for shaping neutron pulses. The first IRP exchange took place in March 2018. The old IRP was extracted from the target monolith, providing space for the new one. It was split into three segments, each of which was handled separately. The lowest section of the IRP is the largest segment in size and in activity and is temporarily stored on-site for cool down before conduction post irradiation examination. In support of planning the replacement activities, a wide range of activation and transport analyses were performed. This included calculating isotope inventories and the radiation fields for each segment as it is extracted in storage casks, and the radiation field from the empty IRP pit in the target monolith. While the replacement was taking place, measurements were performed and later on compared to the calculations. During these studies, it was discovered that a significant contributor to the radiation field from the lower IRP segment is from photo-neutrons. Photo-nuclear physics was added to the analyses and calculated results compared well with measured dose rates.

Popova, Irina I.↗

Towards the scale-up production of cellulose nanocomposites using melt processing: A critical review on structure-processing-property relationships

Cellulose nanomaterials (CNMs) naturally exist in plant biomass. The success of extraction of CNMs opened up a new era of using plant biomass for innovative industrial applications. Because CNMs are abundant, renewable, biodegradable, transparent, light weight and low in cost, they are ideal materials for large volume applications such as packaging, automotive, building and infrastructure. In many potential application areas, CNM-enable products appear in a composite form, mostly polymer composites. Additionally, the industrial-scale manufacturing of CNM/thermoplastic composites remains as a set of unsolved problems for academia and industry. A prime challenge in applications is the nanoscale dispersion of CNMs in thermoplastic matrices during melt processing. Both bench-scale and pilot-scale studies have been conducted to solve the dispersion issue of CNMs. In this article, research related to the dispersion of CNMs in thermoplastic matrices during melt processing were critically reviewed. All research papers were classified into three groups: chemically-aided dispersion, physically-aided dispersion and mechanically-aided dispersion. Numerous factors affect the CNM dispersion and the mechanical performance of its nanocomposites. There are material-related factors, including CNM types and forms, polymer matrices, surface modification, coupling agents, etc. Furthermore, extrusion processing parameters also play a significant role, covering screw rotation speed, extrusion barrel temperature settings and screw design. In addition, the material-related factors interact with the processing-related factors. Understanding all factors and their interactions are important for moving CNM nanocomposites research a step further towards industrial-relevant production, which is the final ambitious goal of this manuscript.

42 ENGINEERING↗

Multi phenomena melt pool sensor data fusion for enhanced process monitoring of laser powder bed fusion additive manufacturing

Finding actionable trends in laser-based metal additive manufacturing process monitoring data is challenging owing to the diversity and complexity of the underlying physical interactions. A single monitoring solution that captures a particular process phenomenon, such as a photodiode that tracks melt pool intensity, is not alone capable of evaluating process stability or detecting flaw formation with sufficient precision for routine application in industry. In this work, to improve flaw detection performance, we adopted a data fusion approach that captures multiple process phenomena. To demonstrate this, we acquired data from laser powder bed fusion (LPBF) builds of cylindrical specimens produced with different laser spot sizes, emulating defocusing due to process faults such as thermal lensing. The resulting specimens had porosity of varying types and severity, quantified by post-build non-destructive X-ray computed tomography, Archimedes density measurements, and destructive metallographic characterization. During the build, the melt pool state was monitored with two coaxial high-speed video cameras and a temperature field imaging system. Physically intuitive low-level melt pool signatures, such as melt pool temperature, shape and size, and spatter intensity were extracted from this high-dimensional, image-based sensor data. These process signatures were subsequently used as input features in relatively simple machine learning models, such as a support vector machine, which were trained to detect laser defocusing, and in addition, predict porosity type and severity. The results show that the data fusion approach significantly enhanced system performance by reducing the overall false positive rate from ~ 0.1 to ~ 0.001 without sacrificing the true positive rate (~0.90). These results were at par with a black-box, deep machine learning approach (convolutional neural network).

36 MATERIALS SCIENCE↗

Learning-Based Real-Time Event Identification Using Rich Real PMU Data

A large-scale deployment of phasor measurement units (PMUs) that reveal the inherent physical laws of power systems from a data perspective enables an enhanced awareness of power system operation. However, the high-granularity and non-stationary nature of PMU data and imperfect data quality could bring great technical challenges for real-time system event identification. To address these challenges, this paper proposes a two-stage learning-based framework. In the first stage, a Markov transition field (MTF) algorithm is exploited to extract the latent data features by encoding temporal dependency and transition statistics of PMU data in graphs. Then, a spatial pyramid pooling (SPP)-aided convolutional neural network (CNN) is established to efficiently and accurately identify power events. The proposed method fully builds on and is also tested on a large real-world dataset from several tens of PMU sources (and the corresponding event logs), located across the U.S., with a time span of two consecutive years. We report the numerical results validate that our method has high identification accuracy while showing good robustness against poor data quality.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Hazards and Probabilistic Risk Assessments of a Light-Water Reactor Coupled with Industrial Facilities

This report provides a roadmap and toolkit for site-specific risk assessments across a broad range of industrial customers co-located with nuclear power plants (NPPs). This report builds upon the body of work sponsored by the Department of Energy (DOE) Light-Water Reactor Sustainability (LWRS) Flexible Plant Operation and Generation Pathway that presented hazards assessment and generic probabilistic risk assessments (PRAs) for the addition of a heat extraction system (HES) to light-water reactors co-located with hydrogen production facilities. The report expands the hazards assessments to include other industrial facilities: an oil refinery, a methanol plant, a synthetic fuel (synfuel) plant, the production of synthetic gas (syngas) as part of the methanol and synfuel plants, and wood pulp and paper mills. All these facilities are specified through industrial process and requirements research performed by national laboratories, universities, and interaction with industry. Many of the processes used in this report are pre-conceptual designs to use for decarbonization of the current technology facilities. A process of failure modes and effects analysis (what can go wrong) and accidentology (what has historically gone wrong) was used to determine the hazards presented to the NPP by the addition of the HES and the industrial customer. Chemical properties of feedstocks and products are summarized as part of the hazards assessment. Example analysis procedures are provided for each of the hazard types identified. These deterministic analyses can be used to assess adherence to licensing criteria. They can also be used to meet other safety goals like protection of the public, workers, or industrial facility equipment. The probabilistic analysis consisted of three sizes of HESs modeled in a PRA to assess the impact on the initiating events (IE) and results of the PRA. The PRA results conclude that the resulting increases in IE frequencies are below the limits required for small changes to existing NPPs under 10 CFR 50.59.

08 HYDROGEN↗

SUGAR: An improved empirical model of Type Ia supernovae based on spectral features

Type Ia supernovae (SNe Ia) are widely used to measure the expansion of the Universe. Improving distance measurements of SNe Ia is one technique to better constrain the acceleration of expansion and determine its physical nature. This document develops a new SNe Ia spectral energy distribution (SED) model, called the SUpernova Generator And Reconstructor (SUGAR), which improves the spectral description of SNe Ia, and consequently could improve the distance measurements. This model was constructed from SNe Ia spectral properties and spectrophotometric data from the Nearby Supernova Factory collaboration. In a first step, a principal component analysis-like method was used on spectral features measured at maximum light, which allowed us to extract the intrinsic properties of SNe Ia. Next, the intrinsic properties were used to extract the average extinction curve. Third, an interpolation using Gaussian processes facilitated using data taken at different epochs during the lifetime of an SN Ia and then projecting the data on a fixed time grid. Finally, the three steps were combined to build the SED model as a function of time and wavelength. This is the SUGAR model. Results. The main advancement in SUGAR is the addition of two additional parameters to characterize SNe Ia variability. The first is tied to the properties of SNe Ia ejecta velocity and the second correlates with their calcium lines. The addition of these parameters, as well as the high quality of the Nearby Supernova Factory data, makes SUGAR an accurate and efficient model for describing the spectra of normal SNe Ia as they brighten and fade. The performance of this model makes it an excellent SED model for experiments like the Zwicky Transient Facility, the Large Synoptic Survey Telescope, or the Wide Field Infrared Survey Telescope.

79 ASTRONOMY AND ASTROPHYSICS↗

Robust Carbon Dioxide Plume Imaging Using Joint Tomographic Inversion of Seismic Onset Time and Distributed Pressure and Temperature Measurements (Final Report)

We develop and demonstrate rapid and cost-effective methodologies for spatiotemporal tracking of CO2 plumes during geologic sequestration using joint inversion of seismic data and distributed pressure and temperature measurements. Key elements of our methodology are: (a) a computationally efficient approach to pressure and temperature propagation, (b) analysis of time lapse seismic data using a novel ‘seismic onset time’ approach to detect fluid front propagation, and (c) data assimilation and uncertainty assessment via joint inversion of pressure, temperature and time lapse seismic data, and (d) validating the numerical tomographic inversion using a CO2 injection demonstration projects, specifically data collected from the from the Petra Nova Parish Holdings CCUS project in the West Ranch Field, Texas and the Chester-16 reef CO2 injection site in Northern Michigan which is part of the DOE Midwestern Carbon Sequestration Project. The research team is led by Texas A&M University and includes Battelle as a subcontractor with support from Shell, Anadarko, Chevron and JX Nippon. A carbon dioxide (CO2) water-alternating-gas (WAG) pilot was conducted to gain insights into tertiary oil recovery potential via CO2 flood in the West Ranch Field as part of the Petra Nova project, the world’s largest post-combustion CO2 capture and utilization initiative. With a fluvial formation geology and large contrasts in permeability, this is a challenging and novel application of CO2 enhanced oil recovery (EOR). We build a predictive dynamic model of the subsurface that incorporates the multiphase and compositional data acquired during the pilot operation. The calibrated model is used for the carbon dioxide plume imaging. The study began with an initialization of the pilot sector model extracted from a calibrated full-field model. The pilot model calibration follows a two-step hierarchical workflow. First, we performed a large-scale update of the permeability distribution by integrating available bottomhole pressure and multiphase production data. In the second step, local permeability field is fine-tuned using a streamline-based method to match CO2 breakthrough times at the producers. The predictive capability of the calibrated model was verified through two blind validation tests: (1) the model showed good agreement with saturation logs acquired at two observation wells; and (2) the model reproduced the CO2 recovery as a fraction of the injected CO2. The use of seismic onset times has shown great promise for integrating near-continuous seismic surveys for updating geologic models. In this study, we analyze the impact of seismic survey frequency on the onset time approach aiming to extend the application of onset time to infrequent seismic surveys. In addition, we quantitatively examine the nonlinearity of the onset time method and compare it to the commonly used amplitude inversion method. We carry out a sensitivity analysis of seismic survey frequency based on the complete seismic survey data (over 175 surveys) of steam injection in a heavy oil reservoir (Peace River Unit) in Canada. Our results show that an adequate onset time map can be obtained from the infrequent seismic surveys by interpolation between seismic surveys as long as there is no change in the dominant underlying physics between the successive surveys. The study also shows that nonlinearity of the onset time method can be -smaller than that of the amplitude inversion method by several orders of magnitude. Application to the Brugge benchmark case shows that the onset time method obtains comparable permeability update as the traditional seismic amplitude inversion method with faster computation and improved convergence characteristics. We extend the streamline-based data integration approach to incorporate distributed temperature sensor (DTS) data using the concept of thermal tracer travel time. Then, a hierarchical workflow composed of evolutionary and streamline methods is employed to jointly history match the DTS and pressure data. Finally, CO2 saturation and streamline maps are used to visualize the CO2 plume movement during the sequestration process. The hierarchical workflow is applied to a carbon sequestration project in a carbonate reef reservoir within the Northern Niagaran Pinnacle Reef Trend in Michigan, USA. The monitoring data set consists of distributed temperature sensing (DTS) data acquired at the injection well and a monitoring well, flowing bottom-hole pressure data at the injection well, and time-lapse pressure measurements at several locations along the monitoring well. The history matching results indicate that the CO2 movement is mostly restricted to the intended zones of injection which is consistent with an independent warm-back analysis of the temperature data. In addition to employing simulation models and inverse methods for CO2 plume imaging, we also initialized a data-driven technology for detecting inter-well connectivity based on production and pressure data. Our machine-learning framework is built on the statistical recurrent unit (SRU) model and interprets well-based injection/production data into inter-well connectivity without relying on a geologic model. We test it on synthetic and field-scale CO2 EOR projects utilizing the water-alternating-gas (WAG) process. The validation of the proposed data-driven inter-well connectivity assessment is performed using synthetic data from simulation models where inter-well connectivity can be easily measured using the streamline-based flux allocation. The SRU model is shown to offer excellent prediction performance on the synthetic case. Despite significant measurement noise and frequent well shut-ins imposed in the field-scale case, the SRU model offers good prediction accuracy, the overall relative error of the phase production rates at most producers ranges from 10% to 30%. It is shown that the dominant connections identified by the data-driven method and streamline method are in close agreement. Texas A&M University, the lead organization in the project, was primarily responsible for the development of tomographic approaches for CO2 plume mapping in conjunction with distributed pressure, temperature and seismic onset time data. Battelle, as a subcontractor, was primarily responsible for the development of analytical and empirical methods for analyzing transient injection rate and pressure data from point/line sources such as injection and monitoring wells. An additional area of emphasis for Battelle was the use of machine learning for such tasks as inferring reservoir connectivity information from injection-production data, and identifying variable importance for machine learning-based proxy models developed from full-physics simulations. The two organizations also collaborated on the application of the tomographic inversion methodology for a field data set.

02 PETROLEUM↗

Computationally efficient and error aware surrogate construction for numerical solutions of subsurface flow through porous media

Limiting the injection rate to restrict the pressure below a threshold at a critical location can be an important goal of simulations that model the subsurface pressure between injection and extraction wells. The pressure is approximated by the solution of Darcy’s partial differential equation for a given permeability field. The subsurface permeability is modeled as a random field since it is known only up to statistical properties. This induces uncertainty in the computed pressure. Solving the partial differential equation for an ensemble of random permeability simulations enables estimating a probability distribution for the pressure at the critical location. These simulations are computationally expensive, and practitioners often need rapid online guidance for real-time pressure management. An ensemble of numerical partial differential equation solutions is used to construct a Gaussian process regression model that can quickly predict the pressure at the critical location as a function of the extraction rate and permeability realization. The Gaussian process surrogate analyzes the ensemble of numerical pressure solutions at the critical location as noisy observations of the true pressure solution, enabling robust inference using the conditional Gaussian process distribution. Our first novel contribution is to identify a sampling methodology for the random environment and matching kernel technology for which fitting the Gaussian process regression model scales as O ( n log n ) instead of the typical O ( n 3 ) rate in the number of samples n used to fit the surrogate. The surrogate model allows almost instantaneous predictions for the pressure at the critical location as a function of the extraction rate and permeability realization. Our second contribution is a novel algorithm to calibrate the uncertainty in the surrogate model to the discrepancy between the true pressure solution of Darcy’s equation and the numerical solution. Finally, although our method is derived for building a surrogate for the solution of Darcy’s equation with a random permeability field, the framework broadly applies to solutions of other partial differential equations with random coefficients.

54 ENVIRONMENTAL SCIENCES↗

Efficient analysis of small-angle scattering curves for large biomolecular assemblies using Monte Carlo methods

Structure elucidation from small-angle scattering curves of large biomolecular assemblies is notoriously challenging. This is because the simulation of high-resolution features in the structure of large macromolecular assemblies, such as de novo protein assemblies, is computationally demanding when it needs to cover a broad range of length scales. Conventional methods, such as the numerical approximation to the Debye equation or the use of spherical harmonics, do not scale well as the size of the assembly increases, which limits their application to small structures (e.g. individual proteins). This work explores the effectiveness of a Monte Carlo method to simulate and fit scattering curves for large biomolecular assemblies spanning over ranges covering atomic and molecular detail (e.g. spacing and orientation of proteins in an assembly) as well as large-scale (hundreds of nanometres) features. Owing to its speed and scalability, it can be combined with a fitting algorithm to extract structural features from experimental small-angle scattering curves in biomolecular assemblies that are otherwise intractable for interpretation. This work first demonstrates the effectiveness of the tool using experimental small-angle X-ray scattering (SAXS) data from tile-like proteins that assemble into 1D tube-like macromolecular structures. Here, the diameter distribution of tubes is extracted from SAXS fits, and this is quantitatively compared with distributions from electron microscopy. SAXS data are also obtained from 2D sheet-like protein assemblies, and the proposed method is used to quantify structural features such as the separation distance between protein building blocks and the flexing of the sheet. An open-source implementation of the methodology is provided for use in a broad range of biological systems involving multi-scale scattering analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗