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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Many-body expansion for light nuclear systems

Here we extend the many-body expansion (MBE), previously applied to hydrogen bonded and molecular systems, to the light nuclear systems 3 H and 3 He by considering the nucleonic degrees of freedom as fundamental in the expansion. The analysis is based on the Pauli nucleonic dynamics (PND) model, a simple antisymmetrized dynamical code, inspired by the sophisticated constrained molecular dynamics (CoMD) model. The total energy of the 2 H nucleus is calculated with this model at -2.312 MeV, which is within 4% of the experimental value of -2.225 MeV. The application of the MBE yields results for the three-body term in the 3 H nucleus that is comparable with previous estimates, while it is reported for the first time for the nucleus of 3 He . The energies of 3 H and 3 He that include the sum of the one- and two-body terms with the model are - 6.97 ± 0.21 MeV and - 6.19 ± 0.21 MeV and the three-body terms, estimated from the difference of the sum of the one- and two-body terms from the experimentally measured energies, are -1.51 ± 0.21 MeV and -1.53 ± 0.21 MeV, respectively. The MBE for the 3 H and 3 He nuclei is qualitatively similar to the one previously reported for the water trimer: the two- and three-body terms are negative with the latter amounting to ~3% of the former. Additionally, the three-body terms correspond to about 16–23% of the total energy of the bound systems, a percentage that is also comparable to the one in the water trimer (17%). In this manner, the MBE analysis can be applied to light nuclear systems following the same protocol as the one that has been previously extensively used for hydrogen bonded molecular systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Distilling the Essential Elements of Nuclear Binding via Neural-Network Quantum States

To distill the essential elements of nuclear binding, we seek the simplest Hamiltonian capable of modeling atomic nuclei with percent-level accuracy. A critical aspect of this endeavor consists of accurately solving the quantum many-body problem without incurring an exponential computing cost with the number of nucleons. Furthermore, we address this challenge by leveraging a variational Monte Carlo method based on a highly expressive neural-network quantum state ansatz. In addition to computing binding energies and charge radii of nuclei with up to 𝐴 = 20 nucleons, by evaluating their magnetic moments, we demonstrate that neural-network quantum states are able to correctly capture the self-emerging nuclear shell structure. To this end, we introduce a novel computational protocol based on adding an external magnetic field to the nuclear Hamiltonian, which allows the neural network to learn the preferred polarization of the nucleus within the given magnetic field.

Binding energy & masses↗
DOE OSTI2014

SU-E-I-62: Assessing Radiation Dose Reduction and CT Image Optimization Through the Measurement and Analysis of the Detector Quantum Efficiency (DQE) of CT Images Using Different Beam Hardening Filters

Purpose: Reducing patient dose while maintaining (or even improving) image quality is one of the foremost goals in CT imaging. To this end, we consider the feasibility of optimizing CT scan protocols in conjunction with the application of different beam-hardening filtrations and assess this augmentation through noise-power spectrum (NPS) and detector quantum efficiency (DQE) analysis. Methods: American College of Radiology (ACR) and Catphan phantoms (The Phantom Laboratory) were scanned with a 64 slice CT scanner when additional filtration of thickness and composition (e.g., copper, nickel, tantalum, titanium, and tungsten) had been applied. A MATLAB-based code was employed to calculate the image of noise NPS. The Catphan Image Owl software suite was then used to compute the modulated transfer function (MTF) responses of the scanner. The DQE for each additional filter, including the inherent filtration, was then computed from these values. Finally, CT dose index (CTDIvol) values were obtained for each applied filtration through the use of a 100 mm pencil ionization chamber and CT dose phantom. Results: NPS, MTF, and DQE values were computed for each applied filtration and compared to the reference case of inherent beam-hardening filtration only. Results showed that the NPS values were reduced between 5 and 12% compared to inherent filtration case. Additionally, CTDIvol values were reduced between 15 and 27% depending on the composition of filtration applied. However, no noticeable changes in image contrast-to-noise ratios were noted. Conclusion: The reduction in the quanta noise section of the NPS profile found in this phantom-based study is encouraging. The reduction in both noise and dose through the application of beam-hardening filters is reflected in our phantom image quality. However, further investigation is needed to ascertain the applicability of this approach to reducing patient dose while maintaining diagnostically acceptable image qualities in a clinical setting.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2011

SpaceWire model development technology for satellite architecture.

Packet switched data communications networks that use distributed processing architectures have the potential to simplify the design and development of new, increasingly more sophisticated satellite payloads. In addition, the use of reconfigurable logic may reduce the amount of redundant hardware required in space-based applications without sacrificing reliability. These concepts were studied using software modeling and simulation, and the results are presented in this report. Models of the commercially available, packet switched data interconnect SpaceWire protocol were developed and used to create network simulations of data networks containing reconfigurable logic with traffic flows for timing system distribution.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Hamilton: Flexible, Open Source $10 Wireless Sensor System for Energy Efficient Building Operation

Sensors for improving building performance are rapidly populating the market, driven in part by the drive to reduce greenhouse gas emissions resulting from energy production as well as improve the interior environment for healthy and more productive spaces. UC Berkeley has led wireless sensor development over the past 25 years (e.g., Telos mote), with the Hamilton (named after Alexander Hamilton on the US $10 bill) as the most recent. The Hamilton sensor was designed as a low-cost high-performance sensor that is modular and interoperable. The objective of the Hamilton project was to create, evaluate and establish the technological foundations for secure and easy to deploy building energy efficiency applications utilizing pervasive, low-cost wireless sensors integrated with traditional Building Management Systems (BMS), consumer-sector building components, and powerful data analytics. The project included iterative hardware design, incorporating a high-performance database (BTrDb, http://btrdb.io/), creating and iterating the development of secure data middleware (BOSSwave, WAVE/WAVEMQ), working with and pushing the development of an open-source tiny operating system RiotOS, and implementing and improving protocols such as Thread/OpenThread and TCP/IP. The hardware benefited from careful design to drive down the cost; the design included a System-on-a-Chip (SoC), chip antenna, single crystal and five passive components. Careful design of the operating system created a low-power design to enable a long life with small batteries. The hardware included several sensors: temperature, radiant temperature, relative humidity, magnetometer, accelerometer, and light, with an optional occupancy (Passive InfraRed) sensor. The project was the basis of several applications, both internal to the research team and other researchers and professionals at other institutions. Several applications used the sensor hardware as the basis for other complex devices. Other applications used the sensors to improve building performance through interoperating with the building Heating Ventilation and Air-Conditioning (HVAC) system, such as using occupancy and/or distributed temperature sensing to reduce HVAC zone energy while still providing thermal comfort and to reduce peak loads in small commercial buildings. We demonstrated cloud-based energy analytics, implemented a schedule and a Model Predictive Controller in a small commercial building to optimize HVAC energy, occupancy and electricity price. Initial integration of these technological innovations was performed through the creation of execution containers containing the WAVE agent and various driver, proxy, or building system function logic. The research added to the understanding of efficient sensor hardware, secure middleware, time-series data management (high performance database), efficient communication protocols, and interoperating with applications and building systems. The project showed the technical effectiveness and economic feasibility of creating a low-cost, modular, and easy-to-deploy sensor. Through conversations with multiple end users, the research team discovered that many customers wanted data management and services in addition to the sensors. HamiltonIOT developed packages of sensors, border router, and data services to provide a seamless “plug-and-play” sensor deployment. Some customers were willing to pay for higher quality sensors (such as light); some customers wanted a robust enclosure (waterproof).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Security Enhancements for Distributed Energy Resource Systems Interconnected with Distribution Networks: Final Technical Report

The revised IEEE 1547 Standard defines new complex communication-adjustable voltage and frequency regulation and ride-through characteristics, while maintaining the general antiislanding requirement for unintentional islanding situations. Unintentional islanding is prohibited while intentional islanding is specifically allowed, thus effectively enabling microgrid operation mode. Further, IEEE 1547-2018 Standard introduces new requirements in terms of interoperability so that the DER plant/circuit segments may be seamlessly integrated with the utility networks but at the same time become vulnerable to a cyber-attack. Traditional cybersecurity measures including encryption, authentication and role-based access control may not be fully implementable to all communication protocols specified in the IEEE 1547 Standard. Therefore, in this project we have identified, researched, implemented and tested several cyberphysical approaches that rely mostly on the behavior of the DER circuit and may help with validating the incoming command and control action potentially coming through an insecure communications channel. Additionally, we have built semantic models and communications profiles for DER facilities and have implemented lightweight IEC 61850 based publisher-subscriber GOOSE messaging mechanism, with security extensions in terms of authentication and encryption. The project proposed information models for integration into UCA OpenFMB 2.0 profiles focusing on grid code compliance.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Orphaned oil and gas well methane emission rates quantified using Gaussian plume inversions of ambient observations

Abstract. Annually, ∼ 3.6 million abandoned oil and gas wells in the US emit a combined ∼ 2.6 Tg methane (CH4), adversely affecting climate and regional air quality. However, these estimates depend on emission factors derived from measuring subpopulations of wells that vary by orders of magnitude due to very limited field sampling and poorly characterized distributions. Currently, US protocols to remediate orphaned wells lacks standardized quantification methods needed to both prioritize plugging and account for emission reductions. Therefore, sensitive, reliable, affordable, and scalable CH4 flux quantification methods are needed. We report the use of a simple Gaussian plume method where the dispersion parameters are constrained by in situ ground measurements of CH4 concentration at four locations 7.5–49 m downwind of the orphan well as well as local winds to estimate the leak rate from an orphan well. We derive a flux of 10.53 ± 1.16 kg CH4 h−1 during a venting procedure in April 2023 that agrees with the directly measured volumetric flow rate of 9.00 ± 0.25 kg CH4 h−1. This is 71 % greater than the 5.3 kg CH4 h−1 flux measured 7 months prior. Additionally, we discovered a secondary leak through the surface casing inferred as 0.43–0.67 kg CH4 h−1 both by our ground Gaussian analysis and by transecting the plume with an uncrewed aerial system (UAS). We show that in situ determination of the dispersion parameters used in our Gaussian inversions allows us to measure methane emissions to 15 % accuracy, significantly reducing errors when compared to the standard practice of assuming stability class. Our results help develop simpler methods and protocols for robust orphan well emission quantification that can be used for reporting.

Follansbee, Emily↗
DOE OSTI2021

CRISPR-Cas Genome Editing in the Cellulolytic Bacterium Clostridium thermocellum (C. thermocellum)

Clostridium thermocellum is an anaerobic thermophile that can efficiently degrade lignocellulosic biomass and directly convert it into value-added products such as ethanol. The cellulolytic and ethanologenic capabilities of C. thermocellum make it an excellent candidate for consolidated bioprocessing (CBP) for industrial production, where biomass degradation and fermentation occur simultaneously. In this organism, strain development for effective CBP has traditionally been hindered by the lack of genetic tools. Here, we detail our efficient two-step CRISPR-Cas genome editing protocol for C. thermocellum, using both the native Type I-B CRISPR-Cas system and an exogenous Type-II CRISPR system from Geobacillus stearothermophilus. As recombination is limiting in C. thermocellum genome engineering, we highlight effective thermophilic recombinases necessary to improve genome editing in these systems. We additionally provide design rules for the repair template and synthetic guide RNA (gRNA) for each system. Using these newly developed CRISPR and recombineering tools, targeted C. thermocellum engineering will substantiate efforts toward CBP strain development in industrial applications.

anaerobe↗
DOE OSTI2020

Hierarchical and scalable integration of nanostructures for energy and environmental applications: a review of processing, devices, and economic analyses

Hierarchical nanostructure, an engineered nanostructure with a higher assembly-level of constituents by low dimensional nano-building blocks, has received extensive attentions in the latest advancements in nanomaterial science and nanotechnology development. The ordered hierarchical nanostructures could offer merits such as more active sites, synergistic properties owing to their geometric complexity and building blocks variation, as well as the resultant multi-functional capabilities. In this review, we specifically focus on the integration approaches that may be feasible for large-scale production and manufacturing of engineered nanomaterials for various industrial applications, and the design criteria of hierarchical nanostructures targeted at various sustainable energy and environmental applications. In addition to chemical synthesis and integration methods, the development and application of hierarchical nanostructures are surveyed in energy conversion, generation, storage, utilization, and sensing devices. Meanwhile, a much-needed survey is also touched upon the techno-economic analyses of engineered nanomaterials, proposing the need of establishing various standard protocols on various factors and parameters that could be envisaged as a guide toward the viable transition to the practices in the future nano-industries.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2010

Distillation and purification of symmetric entangled Gaussian states

We propose an entanglement distillation and purification scheme for symmetric two-mode entangled Gaussian states that allows to asymptotically extract a pure entangled Gaussian state from any input entangled symmetric Gaussian state. The proposed scheme is a modified and extended version of the entanglement distillation protocol originally developed by Browne et al. [Phys. Rev. A 67, 062320 (2003)]. A key feature of the present protocol is that it utilizes a two-copy degaussification procedure that involves a Mach-Zehnder interferometer with single-mode non-Gaussian filters inserted in its two arms. The required non-Gaussian filtering operations can be implemented by coherently combining two sequences of single-photon addition and subtraction operations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Predicting nepheline precipitation in waste glasses using ternary submixture model and machine learning

Nepheline precipitation in nuclear waste glasses during vitrification can be detrimental due to its negative effect on chemical durability. Developing models to accurately predict nepheline precipitation from compositions is important to increase waste loading since existing models can be overly conservative. In this study, an expanded dataset containing 955 glasses was compiled from literature data, where 355 glasses are for high-level waste (HLW). Previously developed submixture models were refitted using the new dataset, where a misclassification rate of 7.8% was achieved. Nine machine learning (ML) algorithms (e.g., k-nearest neighbor, Gaussian process regression, artificial neural network, support vector machine, decision tree, etc.) were applied to evaluate their ability of predicting nepheline precipitation from compositions. Model accuracy, precision, recall/sensitivity, and F1 score were systemically compared between different ML algorithms and modeling protocols. Good model prediction with an accuracy ~0.9 (misclassification rate of ~10%) was observed with different algorithms under certain protocol. This study evaluated various ML models to predict nepheline precipitations in waste glasses, highlighting the importance of data preparation, modeling protocol, and their effect on model stability and reproducibility. The results provide insights into applying ML to predict glass properties and suggest areas for future research on modeling nepheline precipitations.

Lu, Xiaonan↗
DOE OSTI2016

SU-F-P-09: A Global Medical Physics Collaboration for Implementation of Modern Radiotherapy in Botswana

Purpose: The global burden of cancer is considerable, particularly in low and middle-income countries. Massachusetts General Hospital (MGH) and Botswana-Harvard AIDS Institute have partnered with the oncology community and government of Botswana to form BOTSOGO (BOTSwana Oncology Global Outreach) to address the rising burden of cancer in Botswana. Currently, radiation therapy (RT) is only available at a single linear accelerator (LINAC) in Gaborone Private Hospital (GPH). BOTSOGO worked to limit the absence of RT during a LINAC upgrade and ensure a safe transition to modern radiotherapy techniques. Methods: The existing Elekta Precise LINAC was decommissioned in November 2015 and replaced with a new Elekta VERSA-HD with IMRT/VMAT/CBCT capability. Upgraded treatment planning and record-and-verify systems were also installed. Physicists from GPH and MGH collaborated during an intensive on-site visit in Botswana during the commissioning process. Measurements were performed using newly purchased Sun Nuclear equipment. Photon beams were matched with an existing model to minimize the time needed for beam modeling and machine down time. Additional remote peer review was also employed. Independent dosimetry was performed by irradiating OSLDs, which were subsequently analyzed at MGH. Results: Photon beam quality agreed with reference data within 0.2%. Electron beam data agreed with example clinical data within 3%. Absolute dose calibration was performed using both IAEA and AAPM protocols. Absolute dose measurements with OSLDs agreed within 5%. Quentry cloud-based software was installed to facilitate remote review of treatment plans. Patient treatments resumed in February 2016. The time without RT was reduced, therefore likely resulting in reduced patient morbidity/mortality. Conclusion: A global physics collaboration was utilized to commission a modern LINAC in a resource-constrained setting. This can be a useful model in other areas with limited resources. Further use of technology and on-site exchanges will facilitate the introduction of more advanced techniques in Botswana. We acknowledge funding support from the AAPM International Educational Activities Committee and the NCI Federal Share Proton Beam Program Income Grant.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Fast and High-Fidelity SNAP Gate Enabled by Optimal Control on Floquet-Engineered Systems

Superconducting cavities with high quality factors, coupled to nonlinear ancilla, provide a promising platform for quantum information storage and manipulation. However, the commonly used selective number-dependent arbitrary phase (SNAP) gate faces significant challenges in ultra-high-coherence cavities, where weak dispersive shifts result in prolonged gate times. Here, we propose a protocol to achieve high-fidelity SNAP gates that are orders of magnitude faster than the standard implementation, breaking the speed limit set by the bare dispersive shift. This enhancement is achieved by dynamically amplifying dispersive coupling via sideband interactions, followed by quantum optimal control on Floquet-engineered systems. Additionally, we present a unified perturbation theory that explains both the gate acceleration and associated benign drive-induced decoherence, corroborated by Floquet\textendash Markov simulations. These results pave the way for the experimental realization of high-fidelity control of weakly coupled, high-coherence cavities, and expanding the scope of optimal control techniques in Floquet quantum systems.

You, Xinyuan [Fermilab]↗
DOE OSTI2017

Impact of biogenic very short-lived bromine on the Antarctic ozone hole during the 21st century

Active bromine released from the photochemical decomposition of biogenic very short-lived bromocarbons (VSL Br ) enhances stratospheric ozone depletion. Based on a dual set of 1960–2100 coupled chemistry–climate simulations (i.e. with and without VSL Br ), we show that the maximum Antarctic ozone hole depletion increases by up to 14 % when natural VSL Br are considered, which is in better agreement with ozone observations. The impact of the additional 5 pptv VSL Br on Antarctic ozone is most evident in the periphery of the ozone hole, producing an expansion of the ozone hole area of ~5 million km 2 , which is equivalent in magnitude to the recently estimated Antarctic ozone healing due to the implementation of the Montreal Protocol. We find that the inclusion of VSL Br in CAM-Chem (Community Atmosphere Model with Chemistry, version 4.0) does not introduce a significant delay of the modelled ozone return date to 1980 October levels, but instead affects the depth and duration of the simulated ozone hole. Our analysis further shows that total bromine-catalysed ozone destruction in the lower stratosphere surpasses that of chlorine by the year 2070 and indicates that natural VSL Br chemistry would dominate Antarctic ozone seasonality before the end of the 21st century. As a result, this work suggests a large influence of biogenic bromine on the future Antarctic ozone layer.

09 BIOMASS FUELS↗
DOE OSTI2015

SBIR Phase II Final Report - Multi-Protocol Energy Management Gateway for Home-Area Networks

Significant amounts of electricity, natural gas, and heating oil are wasted by homeowners due to inefficient operation and inadequate maintenance of heating, ventilation, and air conditioning (HVAC) equipment. Coincident’s work under this award reduces energy waste, saves consumers money, and reduces carbon emissions. It does so in three ways: First, Coincident’s approach replaces the traditional thermostat with a wireless network of sensors and controllers that measure temperature, humidity and occupancy in multiple rooms in the house. The “Internet of Things” is a technology trend holding the promise of ubiquitous inexpensive sensors. The reality, however, is that energy and HVAC monitoring and management is a patchwork of incompatible protocols and expensive proprietary technologies. Coincident’s multi-protocol architecture, developed in part under this award tackles this problem and brings low cost interoperable sensor and control devices to market. Second, the Coincident system eliminates hard-to-program and rigid thermostat schedules and instead provides automatic operation of heating and cooling by combining individual temperature and comfort preferences with energy-saving targets, real-time utility use information, weather data, and room utilization patterns. Energy efficiency technology must be appealing to consumers otherwise it will not be used. The Coincident user interface has engaging features such as remote control from any smart phone or web browser and per-room performance breakdowns. Expected energy savings resulting from more efficient operation of heating and air conditioning equipment are in the range of 10-20%. Third, the Coincident system provides heating and air-conditioning contractors with fine-grained performance data for every residence they support (subject to customer privacy controls). This data is integrated from diverse networks within the residence and includes HVAC performance and fuel use data. This information allows the partner to validate energy savings and identify potential system faults (whether from installation problems or maintenance issues). When combined with professional installation as part of high-efficiency HVAC upgrade, energy savings levels of 20-30% can be achieved. Economic feasibility of energy efficiency technology is one of the key challenges addressed in this award. The Coincident system is engineered to be delivered at a disruptive price point, making the system financially feasible for new and retrofit homes of all types and sizes. The Coincident system is intended to be sold through the HVAC professional—the industry most capable of improving HVAC efficiency. Providing HVAC contractors with detailed home performance data motivates them to sell the product, provides them with maintenance and upgrade revenue opportunities, and therefore delivers customer savings and environmental benefits. Having demonstrated technical and financial feasibility, Coincident has won additional grants and awards, participated in pilot projects, started partnership discussions with several HVAC equipment vendors, and has lined up several large channel partners ready to participate in large pilot rollouts.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

UEMtomaton: A Source-Available Platform to Aid in Start-up of Ultrafast Electron Microscopy Labs

The steady rise in the number of ultrafast electron microscopy (UEM) labs, in addition to the opacity and lack of detailed descriptions of current approaches that would enable point-by-point construction, has created an opportunity for sharing common methods and instrumentation for (for example) automating data acquisition to assist in efficient lab start-up and to learn about common and robust protocols. In the spirit of open sharing of methods, we provide here a description of an entry-level method and user interface (UI) for automating UEM experiments, and we provide access to the source code and scripts (source-available) for ease of implementation or as a starting reference point for those entering or seeking to enter the field (https://github.com/CEMSFlannigan/UEMtomaton/releases/tag/v1.0). Core instrumentation and physical connections in the UEM lab at Minnesota are described. Interface communication schemes consisting of duo server-client pairs between critical components – the optical delay stage and the UEM digital camera – are presented, with emphasis placed on describing the logic and communications sequence designed to conduct automated series acquisitions. An application designed and programmed with C++/CLI as Windows Forms in Microsoft Visual Studio – dubbed UEMtomaton – is also presented. Key to the UI layout is centralization of the automation tasks and establishment of communication within the software rather than by interfacing with each individual workstation. It is our hope that this note provides useful insight for current and future UEM researchers, particularly with respect to generalizability and portability of the approach to emerging labs. Here, we note that while this basic, entry-level approach is certainly not the most sophisticated or comprehensive of those currently in use, we feel there is nevertheless value in clearly communicating a proven straightforward method to hopefully lower the barrier to entry into the field.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

In situ spectroscopic analysis and quantification of [Tc(CO)3]+ in Hanford tank waste

A Pretreatment Protocol is demonstrated for the quantitative conversion and subsequent in situ spectroscopic analysis of non-pertechnetate [Tc(CO)3]+ in tank 241-AN-102 at the Hanford Site. This conversion technique is based on a test method demonstrated using [Re(CO)3]+ in simulated Hanford tank waste. The Protocol entails adding a real waste sample containing the non-pertechnetate [Tc(CO)3]+ species to a developer solution that facilitates the rapid, quantitative conversion of the non-emissive species to a luminescent species which can then be detected spectroscopically. Three AN-102 samples were tested by the standard addition method: (1) a 5 M Na adjusted sample, (2) a sample depleted 137Cs by resin column ion exchange, (3) and an acid-stripped column eluate. The concentrations of non-pertechnetate [Tc(CO)3]+ in these samples were 7.78 × 10-6 M, 6.53 × 10-7 M, and 2.46 × 10-6 M, respectively.

Branch, Shirmir D.↗
DOE OSTI2026

Carbamoylation as an Effective Tool in the Analysis of the Soman Nerve Agent Marker Pinacolyl Alcohol in Soil Matrices by EI-GC-MS and LC-HRMS

Pinacolyl alcohol (PA) is a Schedule 2 chemical commonly featured in most proficiency tests (PTs) administered by the Organisation for the Prohibition of Chemical Weapons (OPCW) due to its direct as well as forensic link to the nerve agent Soman. Therefore, its detection by Chemical Weapons Convention (CWC) inspection teams during on-site investigations is a strong indicator of the past or latent presence of Soman in the environment. Its small molecular weight (102), early elution time, and poor ionization profile make PA a challenging analyte to detect particularly at low concentrations (∼1–10 μg/g). In this work, 1,1′-carbonyldimidazole (CDI) has been used to effectively modify PA for the first time in two different soil matrices (Virginia type A soil and silt sediment) at two separate concentrations (1 and 10 μg/g) for its subsequent detection by EI-GC-MS and LC-HRMS methods. For the EI-GC-MS analysis, the PA carbamate derivative (PIC) exhibits improved chromatography relative to PA such as improved peak shape, increased molecular weight (196 for PIC and 102 for PA) and increased retention time (16.9 min for PIC and ∼4.1 min for PA). In addition, the derivatization also improves the detection of PA by LC-HRMS as the PIC product possesses protonation sites (i.e., imidazole ring) relative to none exhibited by PA. More importantly, the carbamoylation proceeds under mild conditions (55 °C, no base) and rapidly (3 h), characteristics that make it an appealing protocol for the analysis of PA during OPCW PTs or real case scenarios particularly in instances where it is present at low concentrations. It is anticipated that the protocol can be applied to the forensic analysis of this important Soman marker in various environmental matrices.

Chemistry↗