Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “benzene”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Measurement of proton light yield of water-based liquid scintillator

Abstract The proton light yield of liquid scintillators is an important property in the context of their use in large-scale neutrino experiments, with direct implications for neutrino-proton scattering measurements and the discrimination of fast neutrons from inverse $$\beta $$ β -decay coincidence signals. This work presents the first measurement of the proton light yield of a water-based liquid scintillator (WbLS) formulated from 5% linear alkyl benzene (LAB), at energies below 20 MeV, as well as a measurement of the proton light yield of a pure LAB + 2 g/L 2,5-diphenyloxazole (PPO) mixture (LABPPO). The measurements were performed using a double time-of-flight method and a pulsed neutron beam from the 88-Inch Cyclotron at Lawrence Berkeley National Laboratory. The proton light yields were measured relative to that of a 477 keV electron. The relative proton light yield of WbLS was approximately 3.8% lower than that of LABPPO, itself exhibiting a relative proton light yield 15–20% higher than previous measurements of an analogous anoxic sample. The observed quenching is not compatible with the Birks model for either material, but is well described with the addition of Chou’s bimolecular quenching term.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Synthesis of a new zinc phthalocyanine–benzoquinone rigid dyad

A new zinc phthalocyanine–benzoquinone rigid dyad, QnZnPc–G2 was synthesized as a model compound to study photo-induced charge separation mimicking natural photosynthesis. Compared to its previously reported analog, this dyad has an additional fused benzene ring between the zinc phthalocyanine (ZnPc) (donor) and benzoquinone (acceptor) moieties. The rigid structure of QnZnPc–G 2 (i.e. no rotamers) is designed to minimize the unusual electronic perturbation induced by the internal motions, which resulted in a significant increase in the lifetime of the charged separated state (from 40 ps to 252 ps). Finally, physical and photochemical properties of this new dyad were examined and discussed in this paper.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis

Quantum chemistry in the form of density functional theory (DFT) calculations is a powerful numerical experiment for predicting intermolecular interaction energies. However, no chemical insight is gained in this way beyond predictions of observables. Energy decomposition analysis (EDA) can quantitatively bridge this gap by providing values for the chemical drivers of the interactions, such as permanent electrostatics, Pauli repulsion, dispersion, and charge transfer. These energetic contributions are identified by performing DFT calculations with constraints that disable components of the interaction. This review describes the second-generation version of the absolutely localized molecular orbital EDA (ALMO-EDA-II). The effects of different physical contributions on changes in observables such as structure and vibrational frequencies upon complex formation are characterized via the adiabatic EDA. Example applications include red- versus blue-shifting hydrogen bonds; the bonding and frequency shifts of CO, N 2 , and BF bound to a [Ru(II)(NH 3 ) 5 ] 2 + moiety; and the nature of the strongly bound complexes between pyridine and the benzene and naphthalene radical cations. Additionally, the use of ALMO-EDA-II to benchmark and guide the development of advanced force fields for molecular simulation is illustrated with the recent, very promising, MB-UCB potential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Anodic Conversion of Cyclohexane, Methylcyclohexane, and 2-Propanol: Towards a Regenerable Liquid-Fed Fuel Cell

Liquid Organic Hydrogen Carriers (LOHCs) are promising for hydrogen and energy storage but require endothermic catalytic dehydrogenation. An alternative approach is a regenerable liquid-fed fuel cell which spontaneously converts an organic carrier from its hydrogen-rich to hydrogen-lean form while generating electrical power. The anodic electrooxidation of cyclohexane, methylcyclohexane and 2-propanol in a high temperature polybenzimidazole/phosphoric acid (PBI/PA) PEM fuel cell was investigated along with a quantitative analysis of reaction products. Cyclohexane and methylcyclohexane were predominantly converted to CO 2 with only a trace formation of the corresponding aromatic and cyclic olefin byproducts. This near-to-complete oxidation of the fuels is in sharp contrast to previous reports of a selective conversion of cyclohexane to benzene, with no CO 2 byproducts. In experiments with 2-propanol, acetone was produced, with diisopropylether, propylene and CO 2 as only minor side products. However, the extent of CO 2 formation greatly increased at higher current densities.

25 ENERGY STORAGE↗
DOE OSTI2022

Flux balance analysis of the ammonia-oxidizing bacterium Nitrosomonas europaea ATCC19718 unravels specific metabolic activities while degrading toxic compounds

The ammonia-oxidizing bacterium Nitrosomonas europaea has been widely recognized as an important player in the nitrogen cycle as well as one of the most abundant members in microbial communities for the treatment of industrial or sewage wastewater. Its natural metabolic versatility and extraordinary ability to degrade environmental pollutants (e.g., aromatic hydrocarbons such as benzene and toluene) enable it to thrive under various harsh environmental conditions. Constraint-based metabolic models constructed from genome sequences enable quantitative insight into the central and specialized metabolism within a target organism. These genome-scale models have been utilized to understand, optimize, and design new strategies for improved bioprocesses. Reduced modeling approaches have been used to elucidate Nitrosomonas europaea metabolism at a pathway level. However, genome-scale knowledge about the simultaneous oxidation of ammonia and pollutant metabolism of N . europaea remains limited. Here, we describe the reconstruction, manual curation, and validation of the genome-scale metabolic model for N . europaea , i GC535. This reconstruction is the most accurate metabolic model for a nitrifying organism to date, reaching an average prediction accuracy of over 90% under several growth conditions. The manually curated model can predict phenotypes under chemolithotrophic and chemolithoorganotrophic conditions while oxidating methane and wastewater pollutants. Calculated flux distributions under different trophic conditions show that several key pathways are affected by the type of carbon source available, including central carbon metabolism and energy production.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Organic matter concentration and composition of experimentally burned open air and muffle furnace vegetation chars across differing burn severity and feedstock types from Pacific Northwest, USA (v4).

This dataset represents results from an experimental study designed to compare how the chemical composition of organic matter changes across different burn conditions and feedstock materials. The dataset provides both solid and dissolved phase bulk concentration and organic matter characterization data from experimentally generated chars. Chars were created in a closed muffle furnace or on an open burn table from four different feedstock species representing vegetation commonly impacted by fire regimes across the Pacific Northwest, USA. This data can be used to compare how different burn conditions may influence resultant organic matter chemistry and help further our understanding of potential biogeochemical impacts on river corridors post-fire. This dataset is comprised of one data package readme, one data dictionary (dd), one file level metadata (flmd), fourteen burn table videos, burn table video metadata and three folders containing (A) data; (B) metadata and protocols; and (C) photos. The folder names and the file name of the data package readme include a version number which will be updated with future iterations of this data package. The data folder includes (1) solid carbon and solid nitrogen; (2) dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) and total dissolved nitrogen (TN); (3) pH; (4) thermocouple time series temperature; (5) methods codes; (6) installation methods; (7) excitation emissions matrix (EEM) methods information; (8) a folder of excitation emissions matrix (EEM) fluorescence and absorbance spectra in dissolved organic matter and EEMs processing instructions; (9) solid state carbon-13 and solution state phosphorus nuclear magnetic resonance (13-C NMR and 31-P NMR) data and methods; (10) benzene polycarboxylic acid (BPCA) concentration and stable isotope data; (11) FTICR-MS methods; (12) Inductively coupled plasma (ICP) data for total calcium, magnesium, iron, aluminum, potassium, phosphorus, sodium, and sulfur along with sodium hydroxide-ethylenediaminetetraacetic acid (sodium hydroxide-EDTA) extractable calcium, magnesium, iron, aluminum, potassium, phosphorus, and sulfur; (13) a folder of phosphorus, carbon, and nitrogen X-ray absorption near edge structure (P-XANES, N-XANES, C-XANES) data for samples and standards; (14) P-XANES, N-XANES, C-XANES methods; (15) molybdate reactive phosphorus; and (16) folder of high resolution characterization of organic matter via 21 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) generated through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). The FTICR folder contains .txt data files and a subfolder containing instruments for using Formularity (https://omics.pnl.gov/software/formularity) and an R script to process the data based on the user's specific needs. The metadata and protocols folder includes (1) international geo-sample number (IGSN) mapping file (2) burn and laboratory metadata; (3) burn protocol; (4) laboratory protocol; (5) vegetation collection metadata; and (6) vegetation collection protocol. The folder contains photos of the solid chars. All files are .csv, .txt, .pdf, .jpg, .jpeg, .R, .ref, or .mp4. The data package was originally published October 2022 (v1). It was updated April 2023 (v2; new data files), September 2023 (v3; new and corrected data files), and September 2024 (v4; new and added/updated files). Metadata files were also updated to reflect these changes. See the change history section in the readme for more details.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Spatial Study 2021: Sample-Based Surface Water Chemistry and Organic Matter Characterization across Watersheds in the Yakima River Basin, Washington, USA (v3)

This dataset supports a broader study examining the drivers of spatial variability in sediment respiration rates in the Yakima River Basin. The dataset provides geochemistry and organic matter characterization data generated from samples collected during the same two-week period at 47 sites within multiple rivers throughout the Yakima River Basin in Washington, USA. Related sensor data are published at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1892054. This data package was originally published September 2022. It was updated May 2023 (modified files) and November 2024 (new and modified files). See the change history section in the readme for more details. This dataset is comprised of one main data folder containing (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) dissolved inorganic carbon (DIC), dissolved organic carbon (DOC; reported as non-purgeable organic carbon; NPOC), total nitrogen (TN), total suspended solids (TSS), ions, and benzene polycarboxylic acid (BPCA) concentration and stable isotope data; (5) averaged values from water chemistry data; (6) surface water sampling protocol; (7) sensor protocol (8) readme; (9) methods codes; (10) international generic-sample number (IGSN) mapping file; and (11) folder of high resolution characterization of organic matter via 12 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). This folder contains two subfolders, one containing the .xml data files and the other containing instructions for using Formultitude (https://github.com/PNNL-Comp-Mass-Spec/Formultitude) and an R script to process the data based on the user's specific needs. All files are .csv, .pdf, .R, .ref, or .xml. We thank the United States Forest Service, Washington Department of Natural Resources, Washington Department of Fish and Wildlife, Washington State Parks, Confederated Tribes and Bands of the Yakama Nation, and Cowiche Canyon Conservancy for access to field locations where these samples were collected. We also thank the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate sample collection and optimization of data usage according to their values and worldview.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Organic Matter Composition in June 2023 and September 2023 Across the McKenzie Sub-Basin Impacted by the 2020 Holiday Farm Fire

This dataset represents results from a field study aiming to understand the variability in post-fire responses of dissolved organic matter and determine drivers of post-fire responses. Samples were collected at 58 sites within the McKenzie River Watershed (Oregon, USA) that were upstream, within, and downstream of the Holiday Farm Fire burn perimeter. The samples were collected in June 2023 and September 2023 during storm events, approximately 3 years post-fire. Samples were characterized for benezenepolycarboxylic acids (BPCA) and ultra-high resolution mass spectrometry. Dissolved organic carbon and optics (absorbance and fluorescence) data can be found in a separate data packages (https://ir.library.oregonstate.edu/concern/datasets/zc77sz60m, https://ir.library.oregonstate.edu/concern/datasets/mc87q034m). Related data from a subset of sites from 2020-2022 can be found at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1869708 and https://data.ess-dive.lbl.gov/datasets/doi:10.15485/2478546. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. This dataset contains (1) file-level metadata; (2) data dictionary; (3) data package readme; (4) metadata; (5) methods information; (6) benzene polycarboxylic acid (BPCA) concentration data; (7) Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) methods; (8) folder of high resolution characterization of organic matter via 12 Tesla FTICR-MS data generated through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). This package contains the following file types: csv, xml, pdf.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on Cr(C7O2)3 by Materials Project

Cr(CO2)3(C)18 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve benzene molecules and two Cr(CO2)3 clusters. In each Cr(CO2)3 cluster, Cr2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.92–2.03 Å. There are three inequivalent C+0.48+ sites. In the first C+0.48+ site, C+0.48+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the second C+0.48+ site, C+0.48+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the third C+0.48+ site, C+0.48+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.48+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and one C+0.48+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.48+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.48+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.48+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.48+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSbC6Cl5 by Materials Project

CsSbCl5(C)6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two benzene molecules and one CsSbCl5 sheet oriented in the (0, 0, 1) direction. In the CsSbCl5 sheet, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl12 cuboctahedra, and faces with four equivalent SbCl5 square pyramids. There are a spread of Cs–Cl bond distances ranging from 3.71–3.77 Å. Sb3+ is bonded to five Cl1- atoms to form SbCl5 square pyramids that share faces with four equivalent CsCl12 cuboctahedra. There are four shorter (2.44 Å) and one longer (2.50 Å) Sb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3C10NO7 by Materials Project

(C)6Si3C4NO7 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of four benzene molecules and one Si3C4NO7 sheet oriented in the (0, 0, 1) direction. In the Si3C4NO7 sheet, there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are four inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.30 Å. In the second C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one C+0.50+ and one O2- atom. The C–C bond length is 1.22 Å. The C–O bond length is 1.29 Å. In the third C+0.50+ site, C+0.50+ is bonded in a distorted single-bond geometry to one C+0.50+ atom. In the fourth C+0.50+ site, C+0.50+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.24 Å. The C–O bond length is 1.37 Å. N3- is bonded in a bent 150 degrees geometry to two C+0.50+ atoms. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one C+0.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one C+0.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSbC6Br5 by Materials Project

KSbBr5(C)6 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of two benzene molecules and one KSbBr5 sheet oriented in the (0, 0, 1) direction. In the KSbBr5 sheet, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.46–3.75 Å. Sb3+ is bonded in a square pyramidal geometry to five Br1- atoms. There are a spread of Sb–Br bond distances ranging from 2.61–2.69 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing BrK4Sb square pyramids. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to one K1+ and one Sb3+ atom. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to one K1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Re-Release of the ENDF/B VIII.0 S(α,β) Data Processed by NJOY2016

“ENDF/B-VIII.0 provides a major update to the ENDF thermal scattering library. Indeed, it is nearly a completely new sub-library. Only the legacy evaluations for Al, Fe, liquid and solid methane, ortho- and para- hydrogen and deuterium and benzene and the ENDF/B-VII.1 evaluations for SiO2 are unchanged.” Thirty-four (34) materials are provided in ENDF/B-VIII.0 with a total of two hundred and fifty-three (253) evaluations. LEAPR input files are also included for each of the materials as well as “readme” files for most of the materials. All of these 34 thermal scattering files have been re-processed with NJOY2016 (version 53) to produce 253 ACE files suitable for use in MCNP or other similar codes. Table 1 lists the 34 materials which are included in the ENDF/B-VIII.0 thermal scattering library and also notes where major changes have occurred in the re-release.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Shock Initiation of PBX 9502: Material Lots 006 and 007 heated to 76 Celsius

Two shock initiation experiments have been carried out on PBX 9502 material Lots 006 and 007 heated to 76 Celsius. The purpose of these shots is to assess the reactant equation of state and shock-todetonation transition behavior relative to previously characterized lots of heated PBX 9502. PBX 9502 consists of 95% tri-amino-tri-nitro-benzene (TATB) and 5% Kel-F 800 (a copolymer derived from the monomers chlorotrifluorethylene (CTFE) and vinylidine fluoride) by weight. The experiments carried out at the TA-40 Chamber 9 gas gun facility were subject to shock pressures of 12.01 and 11.44 GPa for shots 2s-1129 and 2s-1130 respectively. These pressures resulted in run-to-detonation transitions of 7.91 and 8.73 mm from the impact plane. Unfortunately, due to a series of problems with the heating system the Lot 007 shot was subject to temperature cycling twice before the experiment was fired. The results do not indicate that this had any effect on the sensitivity of the explosive. In terms of shock sensitivity the Lot 006 and 007 PBX 9502 was found to be much less sensitive than the recycled lot 004 when heated to 76 Celsius. The data actually lies closer to the suit of ambient data on the Pop Plot.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Site 200 - Building 225 Construction Project: Steel Pipe Abandonment Work Plan (October 2020)

In December 2019, a capped, 4-inch diameter pipe located inside a square concrete collar was discovered on the north side of a driveway leading into a construction project located at the northeast corner of First Street and Avenue and petroleum like odors were reported to Lawrence Livermore National Laboratory's (LLNL) Environment, Safety and Health (ES&H) staff. The pipe was also found to contain liquid, which was sampled. Analysis of the liquid showed the presence of refined petroleum hydrocarbons - primarily benzene, toluene, ethylbenzene and total xylenes, and lead. Based on various historical documents and maps, the pipe is assumed to be associated with one, or more of four 25,000-gallon, single-wall, concrete-construction, underground storage tanks (USTs) installed by the U.S. Department of Navy in approximately 1943. The USTs were reported to have been closed - abandoned in place and filled with sand in 1950.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Detector Characterization for Accurate Monte Carlo Simulation and Neutron Energy-spectrum Unfolding

This report details the characterization of a deuterated scintillation detector for use in neutron spectroscopy via the spectrum unfolding technique. The active volume of the detector consists of a 3-in. diameter by 3 in. depth right circular cylinder that contains 337 cm3 of liquid scintillator EJ-315, deuterated benzene with a D:H ratio of 141:1. A deuterated scintillator is desirable for unfolding fast neutron energy spectra because the backscattering of neutrons from deuterium produces peaks in the pulse height response corresponding to the incident neutron energy. Spectrum unfolding requires the detector’s response to be accurately known for any input neutron energy. The characterization in this report supports using a simulated response matrix calibrated by the measured light output and convolved with the measured resolution to produce a response matrix without bringing the detector to a neutron beam facility for characterization. In particular, characterization measurements were performed that included calibration of the detector’s light output to recoil electrons from gamma sources, calibration of the detector’s resolution to recoil electrons, and calibration of the detector’s light output to recoil protons from a time-tagged neutron source and a monoenergetic 14.1 MeV neutron source.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Resource Recovery and Environmental Protection in Wyoming’s Greater Green River Basin Using Selective Nanostructured Membranes (Final Report)

Produced water (PW) represents a sizable waste stream that is co-generated with oil and natural gas production. In 2021 Wyoming ranked 8th and 9th, respectively in domestic oil and natural gas production. In 2017 Wyoming ranked as the 4th highest generator of PW in the U.S, accounting for 7% of the total volume generated. In the context of being the 3rd most arid state in the U.S., the value of water reuse becomes obvious. PW reuse, and resource recovery, in any form requires some level of treatment to remove particulates, residual (free, dispersed) hydrocarbons, organics, and salts. The level of treatment depends on the requirements of the reuse, or resource recovery, application. PW management systems in Wyoming employ in order of volume of PW managed the following management strategies: reinjection for enhanced oil recovery, surface discharge, deep well injection, evaporation ponds (impoundments), and commercial management/treatment. Complicating treatment efforts are the relatively high concentrations of organics (natural and synthetic), dispersed/free hydrocarbons, benzene-toluene-ethylbenzene, and xylenes (BTEX) compounds, biologicals, salts, and minerals. Hydrocarbons (dispersed/dissolved crude oils) and BTEX compounds, as well as synthetic organics, present economic and environmental concerns. The former represents lost revenue, while the latter results in negative environmental impacts like emissions from surface impoundments. The overall objective of this proposal was to synthesize superhydrophilic/oleophobic and superhydrophobic/oleophilic membranes for selectively concentrating and then separating BTEX compounds and oil and grease (O&G) from PW originating from the Greater Green River Basin (GGRB) in Wyoming. Three specific research aims were pursued to accomplish this overall objective. This final report details the development of the superhydrophobic and superhydrophilic membranes, as well as the design of the membrane module prototypes specifically. The technoeconomic assessment is separately reported in another document. 1. Aim #1 – Material optimization and performance evaluation of superhydrophilic/oleophobic and superhydrophobic/oleophilic membranes made by electrospinning/spraying. 2. Aim #2 – Design and construction of cross-flow membrane modules for selectively concentrating and then separating BTEX/oil from GGRB produced water. 3. Aim #3 – Techno-economic assessment of BTEX/oil recovery, and clean water production, using superhydrophilic/oleophobic and superhydrophobic/oleophilic membrane separation for GGRB PW. Superhydrophobic membranes were synthesized by electrospinning poly(vinylidene fluoride-co-hexafluoropropylene) (PVDF-HFP) nanofibers onto polyester (PET) substrates and electrospraying nano-carbon black/PVDF-HFP onto the nanofibrous layer. These membranes were characterized by high (>8000 liters per square meter per hour per bar (LMH/bar)) permeance values for pure hydrocarbon phases and a high hydrocarbon selectivity (>96%) when treating GGRB PW. All results were obtained when operating the membrane in a crossflow configuration representative of actual field operating conditions. Solvent/oil properties, specifically viscosity and total surface energy/tension, affected permeance across the membrane, which resulted in light mineral oil (394 LMH/bar) and o-xylene (1834 LMH/bar) being characterized by lower permeance values in the pure phase tests. Mixed phase fluxes between 40 to 80 LMH were obtained for the PW when operating the membrane at a feed pressure of 0.3 bar. Flux decreased as the mixed phase concentration in the feed decreased pointing to the importance of maximizing the collision efficiency between the emulsion and the membrane surface and maximizing the emulsion concentration in the feed and the turbulence within the feed channel. These tests demonstrated that the superhydrophobic membranes developed here are a viable hydrocarbon recovery method for GGRB PWs and should be pursued for testing in pilot-scale trials. Superhydrophilic membranes were successfully synthesized via electrospinning/spraying using polyacrylonitrile (PAN) nanofibers as a base nanofibrous matrix. Integration of polyaniline (PANI) into the nanofibrous matrix produced a superior membrane, for water filtration applications, relative to PAN alone and reduced graphene oxide (RGO) when integrated into the nanofibrous matrix. This conclusion was based on the PANI-PAN resistance to flux loss (fouling) when treating model solvent/oil solutions representative of GGRB PWs and field collected PW from the GGRB. The synthesized PAN membranes outperformed a commercially available PAN membrane designed for oil/water separation. This finding indicates that the surface chemical and physical characteristics of the electrospun membranes presents improved properties for filtration of challenging waters like GGRB PWs. The electrospun membranes therefore show promise overall as a substitute for conventionally polymerized membranes in PW treatment applications. The PANI-PAN membrane specifically presents superior performance characteristics for concentration O&G prior to treatment by the hydrocarbon recovery membrane and producing high-quality filtrate for reuse and/or additional treatment (desalination).

02 PETROLEUM↗
DOE OSTI2022

Upcycling Associated Natural Gas into Liquid Chemical Intermediates

This report assesses the opportunity to utilize associated natural gas (ANG) that is currently flared or vented by conversion to value-added chemicals. In cases where ANG production is not sufficient to justify on-site capture and added investments for transportation and storage, there may be commercial opportunities to perform conversion and value-added processing of ANG. This analysis focuses on CH 4 conversion to liquid intermediates, as opposed to gaseous product, due to the opportunity to transport large volumes of liquids, by truck or rail as opposed to pipeline. This report assesses market opportunities for four liquid intermediates: benzene, toluene, xylene, and formic acid.

03 NATURAL GAS↗