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Exploratory Synthesis for Reactive f-Element Separations without Solvent

Solvent extraction is commonly used to separate different f-metals found in spent nuclear fuel, but this process results in large volumes of highly contaminated liquid waste that must be remediated or stored at significant expense. The project funded under this award was aimed at addressing solvent-related issues encountered in conventional f-metal separations. Our strategy focused on using solvent-free mechanochemical reactions to prepare lanthanide and actinide borohydride complexes so that they could be separated based on differences in their volatility. Key deliverables described in this report include proof-of-principle results demonstrating that borohydrides called aminodiboranates can be used for volatile lanthanide/lanthanide and lanthanide/uranium separations, as we proposed. Moreover, exploration of a closely related class of borohydrides called phosphinodiboranates allowed us to identify underlying chemical factors that control the volatility of trivalent lanthanide and uranium borohydride complexes with identical structures. Details of published and pending research products are provided, and these include comprehensive synthesis and characterization efforts required to support fundamental studies related to the proposed separations. These technical efforts supported the training of nine graduate students and three undergraduate researchers, and they established air-sensitive transuranic capabilities at the University of Iowa to enhance radiochemical workforce development

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Exploration of Options for Ultra-Fast Mass Spectroscopy for Pulsed Power Applications

Mega-ampere class pulsed power machines drive intense currents into small volumes to study high energy and density environments. Power lost during these events is a difficult and paramount problem to solve. For example, facilities such as Sandia National Laboratories’ Z machine experience meaningful power loss, which can be linked to non-linear ohmic heating at high currents (i.e., 26 MA on Z) leading to thermal desorption of contaminants and subsequent shunt plasma formation. Characterizing and understanding this type of thermal desorption is key to design optimizations necessary to minimize current loss, which will be even more important for next generation pulsed power. This type of characterization requires the ability to identify and determine concentration of analytes with nanosecond resolution given the pulse width of Z is on the order of 100 ns. This report summarizes progress on a small exploratory project focused on investigating options to meet this challenge using mass spectrometry. The main focus of these efforts utilized an Energy and Velocity Analyzer for Distributions of Electric Rockets intending to determine how quickly transient data could be resolved. This probe combines an electrostatic analyzer with a Wien velocity filter (ExB) to obtain ion energy and velocity distributions. Primary results from this exploratory project indicate significant additional work is needed to demonstrate a nanosecond time scale mass spectrometer for this application and also highlight that alternative detection methods such as laser-based diagnostics should be considered to meet the need for ultra-fast detection.

42 ENGINEERING↗

Survival Outcomes of Two Phase 2 Studies of Adjuvant Chemotherapy with S-1 Plus Oxaliplatin or Capecitabine Plus Oxaliplatin for Patients with Gastric Cancer After D2 Gastrectomy

Background: Two phase 2 trials of oxaliplatin-containing adjuvant therapy for patients with gastric cancer (GC) after D2 gastrectomy were conducted in Japan. The SOXaGC trial evaluated the tolerability and safety of adjuvant therapy with S-1 plus oxaliplatin (SOX), whereas the J-CLASSIC trial evaluated the feasibility of adjuvant therapy with capecitabine plus oxaliplatin (CAPOX). Because both were studies that did not evaluate survival results as study end points, the authors evaluated the survival outcomes for the patients in the two trials. Methods: All 62 and 100 patients in the full analysis set of the SOXaGC and J-CLASSIC trials, respectively, were included in the current study. Their information about survival outcome was collected. The primary end point was relapse-free survival (RFS), and the secondary end point was overall survival (OS). Results: For the pathologic stage (pStage 2) patients treated with CAPOX, the 3-year RFS rate was 87.8% and the 3-year OS rate was 92.7%. For the pStage 3 patients treated with SOX and CAPOX, the 3-year RFS rates were respectively 70.9% and 67.8% (hazard ratio [HR], 0.93; 95% confidence interval [CI], 0.50–1.72), whereas the 3-year OS rates were respectively 75.7% and 79.3% (HR, 1.10; 95% CI, 0.54–2.26). Subgroup analysis showed significant interactions between the treatment (SOX vs. CAPOX) and both sex (male vs. female; P = 0.024) and histologic type (diffuse vs. other, P = 0.069). Conclusions: This exploratory analysis demonstrated that SOX and CAPOX are suggested to have similar efficacy for pStage 3 GC patients after D2 gastrectomy. Differences in the treatment effect according to sex and histologic type warrant further evaluation.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Structure-preserving numerical discretizations for domains with boundaries

This SAND report documents Exploratory Express LDRD Project 223790, "Structure-preserving numerical discretizations for domains with boundaries", which developed a method to incorporate consistent treatment of domain boundaries and arbitrary boundary conditions in discrete exterior calculus (DEC) for arbitrary polygonal (2D) and tensor-product structure prism (3D) grids. The new DEC required the development of novel discrete exterior derivatives, boundary operators, wedge products and Hodge stars. This was accomplished through the use of boundary extension and the blending of known 2D operators on the interior with 1D operators on the boundary. The Hodge star was based on the Voronoi Hodge star, and retained the limitation of a triangular circumcentric primal or dual grid along with low-order accuracy. In addition to the new DEC, two related software packages were written: one for the study of DEC operators on arbitrary polygonal and polyhedral grids using both symbolic and numerical approaches and one for a (thermal) shallow water testbed using TRiSK-type numerics. Immediately relevant (already funded, through CANGA) followup work is the development of a high-order, geometrically flexible Hodge star and structure-preserving, high-order, oscillation-limiting transport operators (using WENO) for n-forms on arbitrary 2D and 3D grids. This will provide all of the machinery required for a high-order version of TRiSK with boundaries on arbitrary 2D and tensor-product 3D grids, which is applicable to both the atmospheric (CRM in E3SM-MMF) and oceanic (MPAS-O) components of E3SM.

97 MATHEMATICS AND COMPUTING↗

Spatial learning and memory is preserved in rats after early development in a microgravity environment

This study evaluated the cognitive mapping abilities of rats that spent part of their early development in a microgravity environment. Litters of male and female Sprague-Dawley rat pups were launched into space aboard the National Aeronautics and Space Administration space shuttle Columbia on postnatal day 8 or 14 and remained in space for 16 days. These animals were designated as FLT groups. Two age-matched control groups remained on Earth: those in standard vivarium housing (VIV) and those in housing identical to that aboard the shuttle (AGC). On return to Earth, animals were tested in three different tasks that measure spatial learning ability, the Morris water maze (MWM), and a modified version of the radial arm maze (RAM). Animals were also tested in an open field apparatus to measure general activity and exploratory activity. Performance and search strategies were evaluated in each of these tasks using an automated tracking system. Despite the dramatic differences in early experience, there were remarkably few differences between the FLT groups and their Earth-bound controls in these tasks. FLT animals learned the MWM and RAM as quickly as did controls. Evaluation of search patterns suggested subtle differences in patterns of exploration and in the strategies used to solve the tasks during the first few days of testing, but these differences normalized rapidly. Together, these data suggest that development in an environment without gravity has minimal long-term impact on spatial learning and memory abilities. Any differences due to development in microgravity are quickly reversed after return to earth normal gravity.

NASA Discipline Neuroscience↗

Estradiol associations with brain functional connectivity in postmenopausal women

Abstract Objective Previous studies have found that estrogens play a role in functional connectivity in the brain; however, little research has been done regarding how estradiol is associated with functional connectivity in postmenopausal women. The purpose of this study was to examine the relationship between estradiol and functional connectivity in postmenopausal women. Methods Structural and blood oxygenation level–dependent resting-state magnetic resonance imaging scans of 88 cognitively healthy postmenopausal individuals were obtained along with blood samples collected the same day as the magnetic resonance imaging to assess hormone levels. We generated connectivity values in CONN toolbox version 20.b, an SPM-based software. Results A regression analysis was run using estradiol level and regions of interest (ROI), including the hippocampus, parahippocampus, dorsolateral prefrontal cortex, and precuneus. Estradiol level was found to enhance parahippocampal gyrus anterior division left functional connectivity during ROI-to-ROI regression analysis. Estradiol enhanced functional connectivity between the parahippocampal gyrus anterior division left and the precuneus as well as the parahippocampal gyrus anterior division left and parahippocampal gyrus posterior division right. An exploratory analysis showed that years since the final menstrual period was related to enhanced connectivity between regions within the frontoparietal network. Conclusions These results illustrated the relationship between estradiol level and functional connectivity in postmenopausal women. They have implications for understanding how the functioning of the brain changes for individuals after menopause that may eventually lead to changes in cognition and behavior in older ages.

Obstetrics & Gynecology↗

The Polarimeter for Relativistic Astrophysical X-ray Sources

The Polarimeter for Relativistic Astrophysical X-ray Sources (PRAXyS) is one of three Small Explorer (SMEX) missions selected by NASA for Phase A study, with a launch date in 2020. The PRAXyS Observatory exploits grazing incidence X-ray mirrors and Time Projection Chamber Polarimeters capable of measuring the linear polarization of cosmic X-ray sources in the 2-10 keV band. PRAXyS combines well-characterized instruments with spacecraft rotation to ensure low systematic errors. The PRAXyS payload is developed at the Goddard Space Flight Center with the Johns Hopkins University Applied Physics Laboratory, University of Iowa, and RIKEN (JAXA) collaborating on the Polarimeter Assembly. The LEOStar-2 spacecraft bus is developed by Orbital ATK, which also supplies the extendable optical bench that enables the Observatory to be compatible with a Pegasus class launch vehicle. A nine month primary mission will provide sensitive observations of multiple black hole and neutron star sources, where theory predicts polarization is a strong diagnostic, as well as exploratory observations of other high energy sources. The primary mission data will be released to the community rapidly and a Guest Observer extended mission will be vigorously proposed.

Small Explorer↗

Stereotactic Ablative Radiation Therapy as First Local Therapy for Lung Oligometastases From Colorectal Cancer: A Single-Institution Cohort Study

Purpose: To estimate stereotactic ablative radiation therapy (SABR) efficacy and its potential role as an alternative to surgery for the treatment of lung metastases from colorectal cancer. Methods and Materials: Forty consecutive patients who received SABR as first local therapy at the time of lung progression were included, from 2004 to 2014. The primary study endpoint was overall survival. Secondary endpoints were progression-free survival and safety. Results: A single nodule was treated in 26 patients (65%), 2 nodules in 10 patients (25%), 3 in 3 patients (7.5%), and 4 in 1 patient (2.5%), for a total of 59 lesions. The median delivered biological effective dose was 96 Gy, in 1 to 8 daily fractions. Median follow-up time was 20 months (range, 3-72 months). Overall survival rates at 1, 2, and 5 years were, respectively, 84%, 73%, and 39%, with 14 patients (35%) dead. Median overall survival was 46 months. Progression occurred in 25 patients (62.5%), at a median interval of 8 months; failure at SABR site was observed in 3 patients (7.5%). Progression-free survival rates were 49% and 27% at 1 and 2 years, respectively. Discussion: The results of this retrospective exploratory analysis suggest safety and efficacy of SABR in patients affected with colorectal cancer lung oligometastases and urge inclusion of SABR in prospective clinical trials.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Exploratory Ice Nucleation Measurements at Oliktok Field Campaign Report

Ice nucleating particles (INPs)—such as mineral dust and bacteria (1)—are a crucial source of seeds for cloud ice crystal formation, and can subsequently impact cloud radiative properties, lifetime, and precipitation formation processes (2-4). The presence of such particles in the atmosphere can be rare, but large concentrations are not required to have substantial impacts on cloud microphysics (3). However, knowledge of INPs, particularly in the Arctic, is limited due to the dearth of measurements in time and space. It is especially important to evaluate the sources and efficiency of INPs in the Arctic due to the role mixed-phase clouds play in facilitating the surface energy budget and thus energy reaching the sea ice and snow surfaces (4, 5). The purpose of this campaign, called INPOP (Ice Nucleating Particles at Oliktok Point), is to address the issue of limited information of Arctic INPs by providing time- and size-resolved INP concentrations over the course of a 3-month springtime campaign. This period is subject to Arctic haze, whereby pollutants from mid-latitudes are frequently transported to the Arctic and influence the relatively clean Arctic atmosphere (6-9). One unique aspect of this study is that the measurements were conducted at the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Climate Research Facility third ARM Mobile Facility (AMF3) in Oliktok Point, North Slope of Alaska (NSA), which is located in the northwest edge of the Prudhoe Bay oilfield. Typically, oil and natural gas extraction emissions are not thought to serve as a significant source of INPs, since naturally produced primary aerosols are the most efficient and abundant INPs (e.g., 1). However, the goal of INPOP was to evaluate INPs in the context of supporting aerosol and meteorological observations to assess: (1) if local industrial activities due to the oilfield operations can serve as a source of INPs (e.g., such as road dust from routine vehicular operations) and (2) if other regional or long-range transported sources impact a polluted Arctic location by introducing higher concentrations of more efficient INPs (e.g., transport of primary biological aerosol particles (PBAPs) from open ocean water or Arctic haze INPs). Unlike other Arctic coastal locations in the spring, Oliktok Point has a distinct combination of aerosol sources including long-range transported haze, regional/local marine emissions, and the local oilfield activities. Ground-based, immersion-mode, ice nucleation measurements were conducted on samples collected at the AMF3 in Oliktok Point from 1 March to 31 May, 2017. Samples were collected using a Davis Rotating-drum Unit for Monitoring (DRUM; DRUMAir, LLC) cascading impactor in 4 stages (i.e., size bins). Instrument information on the model used, the DA400, can be found at the DRUMAir website (http://www.drumair.com/). Stages A, B, C, and D, had particle size cuts at 2.96, 1.21, 0.34, and 0.15 μm particle diameter. Strips of sample substrate (PFA, perfluoroalkoxy; McMaster) were adhered to each disc in each stage and coated with petrolatum to enable particles to stick on impact. The discs move slowly over time, such that aerosol loading is streaked onto the PFA. Every 24 hours, a blank spot is created on the PFA to separate daily samples. The pump typically pulled 25 lpm at the inlet with all the discs in place in each stage. Daily samples were collected for each of the four stages, equaling 36,000 total L of air per sample. Discs rotated for approximately 24 days before the sampling per strip was complete and a new disc was installed by the ARM operators. Discs were stored frozen after collection until the end of the study.

54 ENVIRONMENTAL SCIENCES↗

Conformal Membrane Reflectors for Deployable Optics

This presentation reports the Phase I results on NASA's Gossamer Spacecraft Exploratory Research and Technology Program. Cornerstone Research Group, Inc., the University of Rochester, and International Photonics Consultants collaborated to investigate the feasibility of free-standing, liquid-crystal-polymer (LCP) reflectors for integration into space-based optical systems. The goal of the program was to achieve large-diameter, broadband. reflective membranes that are resistant to the effects of space, specifically cryogenic environments and gamma-ray irradiation. Additionally, we assessed the applicability of utilizing the technology as tight sails, since, by their very nature, these films offer high-reflectivity at specified wavelengths. Previous research programs have demonstrated all-polymer, narrow-band Specular reflectors and diffuse membrane reflectors. The feasibility of fabricating an all-polymer broadband specular reflector and a narrow-band specular membrane reflector was assessed in the Phase I Gossamer program. In addition, preliminary gamma irradiation studies were conducted to determine the stability of the polymer reflectors to radiation. Materials and process technology were developed to fabricate coupon-scale reflectors of both broad- and narrow-band specular reflectors in Phase 1. This presentation will report the results of these studies, including, the performance of a narrow-band specular membrane. Gamma irradiation exposures indicate limited impact on the optical performance although additional exposure studies are warranted. Plans to scale up the membrane fabrication process will be presented.

Hood, Patrick J.↗

Development of polyphenylquinoxaline graphite composites

This exploratory program was divided into four basic tasks. The initial phase was devoted toward investigating processing variables associated with previously developed PPO resins. These polymers were derived from p-bis(phenyl glyoxalyl)benzene reacted with 3,3'-diamino benzidine and/or 3,3',4,4'-tetramino benzophenone. Four new phenyl quinoxaline polymers were synthesized and characterized in Tasks 2 and 3. These consisted of a hydroxyl group containing PPQ synthesized from 3,3'-diamino benzidine (DAB), m-bis(phenyl glyoxal)benzene and m-bis(p'-hydroxy phenyl glyoxalyl) benzene; a cyano group containing PPQ from the reaction of DAB and p-bis(p'-cyano phenoxy phenyl glyoxalyl)benzene; an end-capped block copolymer; and a polymer from the reaction of 3,3',4,4'-tetraamino benzo phenone and m-bis(phenyl glyoxalyl)benzene. The latter two polymers were chosen for composite studies in the latter two tasks of the program. Mechanical properties of the graphite reinforced PPQ composites were determined over the temperature range of +21 C to 316 C. Flexural strengths of the HMS graphite fiber composites were in excess of 8.97 X 10 to the 8th power N/sq m (130,000 psi) at +21 C (70 F) with over 50% strength retention at +316 C.

Hoggatt, J. T.↗

Activities of the NASA Urban Air Mobility Noise Working Group (UNWG)

The NASA-led Urban Air Mobility Noise Working Group was established in 2018 following an exploratory meeting of stakeholders from traditional and emerging aviation sectors across industry, government agencies, academia, and community groups. Its mission is to create and support a diverse community of acoustics experts to identify, discuss, and address noise issues associated with UAM vehicles and their operations. The UNWG is comprised of four subgroups including Tools and Technologies, Ground and Flight Testing, Human Response and Metrics, and Regulation and Policy. In 2020, NASA published the white paper entitled “Urban Air Mobility Noise: Current Practice, Gaps, and Recommendations,” that presents a set of high-level goals and makes recommendations to address gaps in the current practice. This presentation is about recent activities of each of the subgroups to address those recommendations, including work towards establishment of an aeroacoustic test database for model validation, development of a set of measurement guidelines to quantify vehicle acoustic emission, a remotely administered human response study for quantifying annoyance to UAM operations, and status on noise standard, regulation, policy, and community engagement developments.

Urban air mobility↗

Multi‐Stage Optimization of Pore Size and Shape in Pore‐Space‐Partitioned Metal–Organic Frameworks for Highly Selective and Sensitive Benzene Capture

Abstract Compared to exploratory development of new structure types, pushing the limits of isoreticular synthesis on a high‐performance MOF platform may have higher probability of achieving targeted properties. Multi‐modular MOF platforms could offer even more opportunities by expanding the scope of isoreticular chemistry. However, navigating isoreticular chemistry towards best properties on a multi‐modular platform is challenging due to multiple interconnected pathways. Here on the multi‐modular pacs (partitioned acs) platform, we demonstrate accessibility to a new regime of pore geometry using two independently adjustable modules (framework‐forming module 1 and pore‐partitioning module 2). A series of new pacs materials have been made. Benzene/cyclohexane selectivity is tuned, progressively, from 4.5 to 15.6 to 195.4 and to 482.5 by pushing the boundary of the pacs platform towards the smallest modules known so far. The exceptional stability of these materials in retaining both porosity and single crystallinity enables single‐crystal diffraction studies of different crystal forms (as‐synthesized, activated, guest‐loaded) that help reveal the mechanistic aspects of adsorption in pacs materials.

Chen, Yichong↗

Combining data from lidar and in situ instruments to characterize the vertical structure of aerosol optical properties

Over the last decade, the quantification of tropospheric aerosol abundance, composition and radiative impacts has become an important research endeavor. For the most part, the interest in tropospheric aerosols is derived from questions related to the global and local (instantaneous) radiative forcing of climate due to these aerosols. One approach is to study local forcing under well-defined conditions, and to extrapolate such results to global scales. To estimate local aerosol forcing, appropriate radiative transfer models can be employed (e.g., the Fu-Liou radiative transfer code, [Fu and Liou, 1993]). In general, such models require information on derived aerosol properties [Toon, 1994]; namely the aerosol optical depth, single-scattering albedo, and asymmetry factor (phase function), all of which appear in the equations of radiative transfer. In this paper, we report on a method that utilizes lidar data and in situ aerosol size distribution measurements to deduce the vertical structure of the aerosol complex index of refraction in the near IR, thus identifying the aerosol type. Together with aerosol size distributions obtained in situ, the aerosol refractive index can be used to calculate the necessary derived aerosol properties. The data analyzed here were collected during NASA's PEM West-B (Pacific Exploratory Mission) experiment, which took place in February/March 1994. The platform for the measurements was the NASA DC-8 aircraft. The primary goal of the PEM West missions [Browell et al., 1996] was the assessment of potential anthropogenic perturbations of the chemistry in the Pacific Basin troposphere. For this purpose the timing of PEM West-B corresponded to the seasonal peak in transport from the Asian continent into the Pacific basin [Merrill et al., in press]. This period normally occurs during Northern Hemisphere spring, when the Japan jet is well developed.

Redemann, J.↗

Measurement of the Neutron Elastic Electromagnetic Form Factor Ratio at Large Momentum Transfer

Exploring nucleon structure is vital both for understanding its origin and existence as well as for the advancement of the sciences. It helps us answer key questions such as how quark and gluon dynamics create 99% of the nucleon mass. Electron- nucleon scattering has been widely used for precision studies of the nucleon and nuclear structure since the Nobel Prize winning investigations by Robert Hofstadter and collaborators in the 1950s. These studies provide information about the spatial charge and current densities of the nucleon in terms of the electromagnetic form factors. The form factors are functions of four momentum transfer squared (Q2). Extending the electromagnetic form factor measurements to higher Q2 plays a critical role in furthering the understanding of nucleon structure. This motivated the Super BigBite Spectrometer (SBS) program at Jefferson Lab. The open nature of the spectrometers and the direct line of sight from the target to the tracking detector locations in experimental setups such as SBS creates high levels of background at the detectors. This necessitates the use of tracking detectors with high rate capability and good position resolution. Gas Electron Multiplier (GEM) detectors are an excellent choice for tracking detectors in such experiments. Understanding the performance of the GEM detectors is important not just for SBS experiments but also for future high-luminosity experiments. This thesis reports the exploratory results from the measurement of the neutron elastic electromagnetic form factor ratio (Gn E/Gn M) at high momentum transfer. A longitudinally polarized electron beam was scattered off a polarized 3He target, used as an effective polarized neutron target. In this experiment, the polarized 3He target achieved a world record polarization weighted luminosity at a beam current of 45 µA. Double spin asymmetry of the scattered neutron events is used to extract the neutron form factor ratio. Measurements were taken at Q2 = 3.0, 6.8, 9.8 (GeV/c)2. The lowest Q2 measurement is in good agreement with the existing world data, and the higher-Q2 measurements extend the Q2 reach well beyond the existing world data and are expected to remain unmatched for a long time.

Gamage, Vimukthi Haththotuwa [Univ. of Virginia, C↗

Evaluating the Water Cycle Over CONUS at the Watershed Scale for the Energy Exascale Earth System Model Version 1 (E3SMv1) Across Resolutions

Abstract The water cycle is an important component of the earth system and it plays a key role in many facets of society, including energy production, agriculture, and human health and safety. In this study, the Energy Exascale Earth System Model version 1 (E3SMv1) is run with low‐resolution (roughly 110 km) and high‐resolution (roughly 25 km) configurations—as established by the High Resolution Model Intercomparison Project protocol—to evaluate the atmospheric and terrestrial water budgets over the conterminous United States (CONUS) at the large watershed scale. The warm season water cycle slows down in the HR experiment relative to the LR, with decreasing fluxes of precipitation, evapotranspiration, atmospheric moisture convergence, and runoff. The reductions in these terms exacerbate biases for some watersheds, while reducing them in others. For example, precipitation biases are exacerbated at HR over the Eastern and Central CONUS watersheds, while precipitation biases are reduced at HR over the Western CONUS watersheds. The most pronounced changes with resolution to the water cycle come from reductions in precipitation and evapotranspiration. The reduction in evapotranspiration reduces the biases across nearly all of the CONUS. Additional exploratory metrics show improvements to water cycle extremes (both in precipitation and streamflow), fractional contributions of different storm types to total precipitation, and mountain snowpack.

54 ENVIRONMENTAL SCIENCES↗

Prospect Analysis and Hydrocarbon Reservoir Volume Estimation in an Exploration Field, Shallow Offshore Depobelt, Western Niger Delta, Nigeria

The daunting challenge in the exploration and production of oil and gas in the face of continual rise in the world’s energy consumption has long been how to economically recover bypassed reserves within existing assets. This research is focused on the analysis of prospects and volumetric estimation of the hydrocarbon reservoirs delineated within an exploratory field using 3D seismic data and suites of wireline logs. The prospectivity of the delineated reservoir was carried out using seismo-structural interpretation and formation evaluation towards the assessment of the prolific hydrocarbon occurrence within the field. The reservoirs have porosity (0.29–0.32) for H1, (0.20–0.31) for H2 and (0.30–0.40) for H3 and the average computed hydrocarbon saturation of (0.31–0.62) for H1, (0.16–0.52) for H2 and (0.64–0.73) for H3, hydrocarbon pore volume (HCPV) of 28,706.95, 33,081.2 and 45,731.49 barrels for H1, H2 and H3, respectively, while the estimated stock tank oil initially-in-place (STOIIP) range (136.8–140.73) MMSTB for H1, (36.77–489.64) MMSTB for H2 and (166.62–308.14) MMSTB for H3. The observed porosity and hydrocarbon saturation for the delineated reservoirs as well as the estimated hydrocarbon pore volume and storage total oil in place indicate that the reservoirs are highly prolific. The study has therefore contributed to the understanding of hydrocarbon resource potential within the study area.

58 GEOSCIENCES↗

Multi–Stage Optimization of Pore Size and Shape in Pore–Space–Partitioned Metal–Organic Frameworks for Highly Selective and Sensitive Benzene Capture

Compared to exploratory development of new structure types, pushing the limits of isoreticular synthesis on a high-performance MOF platform may have higher probability of achieving targeted properties. Multi-modular MOF platforms could offer even more opportunities by expanding the scope of isoreticular chemistry. However, navigating isoreticular chemistry towards best properties on a multi-modular platform is challenging due to multiple interconnected pathways. Here on the multi-modular pacs (partitioned acs) platform, we demonstrate accessibility to a new regime of pore geometry using two independently adjustable modules (framework-forming module 1 and pore-partitioning module 2). A series of new pacs materials have been made. Benzene/cyclohexane selectivity is tuned, progressively, from 4.5 to 15.6 to 195.4 and to 482.5 by pushing the boundary of the pacs platform towards the smallest modules known so far. The exceptional stability of these materials in retaining both porosity and single crystallinity enables single-crystal diffraction studies of different crystal forms (as-synthesized, activated, guest-loaded) that help reveal the mechanistic aspects of adsorption in pacs materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗