Results for “CdS” — Page 13

DOE OSTI2020

Photoelectron spectroscopy and computational investigations of the electronic structures and noncovalent interactions of cyclodextrin-closo-dodecaborate anion complexes x-CD·B12X122- (x = a, ß, y; X = H, F)

We report a joint negative ion photoelectron spectroscopy (NIPES) and computational study on the electronic structures and noncovalent interactions of a series of cyclodextrin-closo-dodecaborate dianion complexes, ?-CD·B12X122- (? = a, ß, ?; X = H, F). The measured vertical / adiabatic detachment energies (VDEs / ADEs) are 1.15/0.93, 3.55/3.20, 3.90/3.60, and 3.85/3.60 eV for B12H122- and its a-, ß-, ?-CD complexes, respectively; while the corresponding values are 1.90/1.70, 4.00/3.60, 4.33/3.95, and 4.30/3.85 eV for the X = F case. These results show that the inclusion of B12X122- into the CD cavities greatly increase the electronic stability of the dianions. The effect of electronic stabilization for ß-CD is roughly the same as for ?-CD, both being considerably stronger than that for a-CD. Density functional theory (DFT) based geometry optimization reveals that B12X122- are inserted into CDs increasingly deeper from a-CD to ?-CD. The calculated VDEs and ADEs agree with the experiments well, particularly, reproducing the electron binding energy (EBE) trends. The molecular orbital analyses indicate that the most loosely bound photodetached electrons origin from the guest B12X122- moieties. In addition to a shift of all signals to larger EBE, significant changes in the signal patterns are observed. At low EBE, this is due to the splitting of highly degenerate B12X122- orbitals, while at high EBE, photodetachment from CD oxygens contributes to the new bands. The guest B12X122- and host CD nocovalent, size-specific interaction based on the independent gradient model (IGM) and energy decomposition analysis (EDA), is dominated by electrostatic interactions. The analysis further unravels unambiguiously the existence of dihydrogen bonding and how it affects the total energy that stabilizes the host-guest complexes of CDs·B12H122- compared to the general hydrogen bonding interaction in CDs·B12F122-. This work clearly exhibits strong influences on the electronic structures of dodecaborates upon clustering with CDs, with both size (a-, ß-, ?-) and molecular (X = H or F) specificities, thus providing critical molecular-level information on the cyclodextrin-closo-dodecaborate interactions of interest to medical applications, e.g. Boron neutron capature therapy. The NIPES experiments done at PNNL were supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Bioscience (X.-B.W.) and was performed at the EMSL, a national scientific user facility sponsored by DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. H.S. and Z.S. acknowledge the funding support of National Natural Science Foundation of China (Nos.11727810, 61720106009 and 21603074), the Science and Technology Commission of Shanghai Municipality (Nos. 19JC1412200), and the Program of Introducing Talents of Discipline to Universities 111 project (B12024). Z. L. thanks the China Scholarship Council (CSC) for financial support. We acknowledge the ECNU Multifunctional Platform for Innovation (001) and HPC Research Computing Team for providing computational and storage resources. J.W. acknowledges support from the Alexander von Humboldt foundation (Feodor Lynen Fellowship and Rückkehrerstipendium), a Freigeist fellowship of the Volkswagenfoundation and Prof. Vladimir A. Azov for helpful discussions.

Li, Zhipeng↗

DOE OSTI2021

Gaseous cyclodextrin- closo -dodecaborate complexes χCD·B 12 X 12 2– (χ = α, β, and γ; X = F, Cl, Br, and I): electronic structures and intramolecular interactions

A fundamental understanding of cyclodextrin- closo -dodecaborate inclusion complexes is of great interest in supramolecular chemistry. Herein, we report a systematic investigation on the electronic structures and intramolecular interactions of perhalogenated closo -dodecaborate dianions B 12 X 12 2– (X = F, Cl, Br and I) binding to α-, β-, and γ-cyclodextrins (CDs) in the gas phase using combined negative ion photoelectron spectroscopy (NIPES) and density functional theory (DFT) calculations. The vertical detachment energy (VDE) of each complex and electronic stabilization of each dianion due to the CD binding (ΔVDE, relative to the corresponding isolated B 12 X 12 2– ) are determined from the experiments along α-, β- and γ-CD in the form of VDE (ΔVDE): 4.00 (2.10), 4.33 (2.43), and 4.30 (2.40) eV in X = F; 4.09 (1.14), 4.64 (1.69), and 4.69 (1.74) eV in X = Cl; 4.11 (0.91), 4.58 (1.38), and 4.70 (1.50) eV in X = Br; and 3.54 (0.74), 3.88 (1.08), and 4.05 (1.25) eV in X = I, respectively. All complexes have significantly higher VDEs than the corresponding isolated dodecaborate dianions with ΔVDE spanning from 0.74 eV at (α, I) to 2.43 eV at (β, F), sensitive to both host CD size and guest substituent X. DFT-optimized complex structures indicate that all B 12 X 12 2– prefer binding to the wide openings of CDs with the insertion depth and binding motif strongly dependent on the CD size and halogen X. Dodecaborate anions with heavy halogens, i.e. , X = Cl, Br, and I, are found outside of α-CD, while B 12 F 12 2– is completely wrapped by γ-CD. Partial embedment of B 12 X 12 2– into CDs is observed for the other complexes via multipronged B–X … H–O/C interlocking patterns. The simulated spectra based on the density of states agree well with those of the experiments and the calculated VDEs well reproduce the experimental trends. Molecular orbital analyses suggest that the spectral features at low binding energies originated from electrons detached from the dodecaborate dianion, while those at higher binding energies are derived from electron detachment from CDs. Energy decomposition analyses reveal that the electrostatic interaction plays a dominating role in contributing to the host–guest interactions for the X = F series partially due to the formation of a O/C–H … X–B hydrogen bonding network, and the dispersion forces gradually become important with the increase of halogen size.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

LCLS-II helium cryoplant and cryo distribution system installation

The helium cryoplant and cryo distribution system (CDS) are key elements of the new superconducting Linac Coherent Light Source (LCLS-II) and will provide superfluid helium to the accelerator. The cryoplant consists of two helium refrigerators with an equivalent 4.5 K refrigeration capacity of 18 kW each. The 37 cryomodules of the LINAC will be operated at a temperature of 2.0 K to accelerate a 4 GeV electron beam that will generate extremely bright X-ray laser light. Two five-stage cold compressor cold boxes will be utilized to provide superfluid helium II for the superconducting cavity structures with a total cooling capacity of 8 kW at 2.0 K. This paper describes the installation of the LCLS-II cryoplant and CDS. The LCLS-II cryoplant was designed and contributed by Jefferson Lab. To expedite the project completion the reuse of proven design and technology from the Jefferson Lab CHL-2 cryoplant was the preferred strategy. The CDS consists of ~260 m thermally shielded and vacuum super insulated transfer lines, two distribution boxes and eight feed and end caps, and was designed and contributed by Fermilab. SLAC installed the cryoplant components into a newly erected building and the CDS components into the existing accelerator tunnel and klystron gallery with strong engineering support from both partner labs.

43 PARTICLE ACCELERATORS↗

DOE OSTI2020

Engineering of Lead Selenide Quantum Dot Based Devices and Core/Shell Heterostructures

Near infrared (NIR) emitting colloidal quantum dots (QDs) such as PbSe are interesting materials for implementation in various optoelectronic devices such as solar cells, photodetectors, and radiation detectors. Material properties like size tunable emission wavelengths, facile solution processability, the possibility of carrier multiplication and Auger assisted up-conversion, and high Z number provide PbSe QDs with unique advantages over many currently available commercial materials used in these devices. In this dissertation, after an introduction to QDs in general, we first focus on synthesis of PbSe-based heterostructured QDs for study via optical spectroscopy. PbSe/CdSe QDs synthesized via cation exchange reaction were used as seeds to study the proper conditions for further CdSe or CdS shell growth. Optical spectroscopy studies show that growth of thicker CdSe shells leads to tunable visible emission, while growth of thick CdS shells can greatly increase the photoluminescence quantum yield (PLQY) observed from the intermediate CdSe shell. NIR PL lifetimes can be greatly enhanced by the growth of CdS shells, due to strong delocalization of the hole wavefunction within the PbSe core, while the electron is delocalized throughout the QD including in the CdS shell, resulting in radiative lifetimes in the tens of microseconds. Two pulse delay measurements show that Auger assisted up conversion is also taking place in these engineered QD dot heterostructures. In the sections that follow, we look at QD devices, first with a focus on novel devices fabricated from PbSe QDs, using an amine synthesis method that allows for facile in-solution ligand exchange. QD film mobilities are measured for PbSe QDs capped with various short ionic ligands. Carrier densities in PbSe QD films are calculated from C-V measurements, showing for the first time that carrier densities can be modulated by simply changing the capping ligand. vii Radiation detectors utilizing PbSe QDs capped with KI and NH4I ligands show tangible response to incident alpha radiation. Current output response to alpha radiation is dependent on strength of radiation source and amount of bias voltage applied. In the final section a critical review of hybrid layered 2D-QD photodetectors is presented. In a typical example, PbSe and PbS QDs act as the absorbing layer in phototransistor devices which utilize layered 2D materials such as graphene and transition metal dichalcogenides as transport layers. Resulting devices display high gains and improved directivities compared to QD only and 2D only devices.

36 MATERIALS SCIENCE↗

NASA NTRS1996

Development of the command data system and ground software for the SEDSAT-1 microsatellite

SEDSAT-1 is designed to be a low cost scientific satellite which is to be used to perform a minimum of five tasks which include: (1) the acquisition of a number of important parameters associated with the tethering processes from the payloads perspective (such as accelerations incurred and imaging data of the tether during deployment), (2) to act as a remote sensing platform for making measurements of the Earth's Atmosphere (allowing research to be performed in such areas as vertical lightning observation, visible light spectrography, and cloud cover studies, (3) to act as a general purpose amateur radio communication satellite relaying information back to earth, (4) to demonstrate the feasibility of the deployment in low earth orbit of advanced technology such as the Gallium Arsenide Solar Cells, Nickel Metal Hydride batteries, and multi-chip module technology and, (5) to support student's active participation in applying the disciplines of engineering and science to space-based hardware platforms. The project includes the Three-axis Accelerometer System, TAS, Experiment which is designed to report the accelerations that the satellite undergoes during the tethering operations and during the second phase of the mission when the free floating satellite comes in contact with orbit debris. The SEASIS (SEDS Earth, Atmosphere, and Space Imaging System) is another SEDSAT experiment designed to provide images of the tether during its deployment and the earth during the second phase of the mission. To control these experiments and virtually all other satellite operations the Command Data System, CDS is employed. This system utilizes a moderate complexity micro-controller controlled by tasks operating under a real-time operating system to dynamically monitor and control the satellite. The scope of this researchers efforts has been in the general area of coordinating and assisting the student researchers with the development of the CDS and ground station interfaces. This included the low level CDS hardware design and the formulization of a general software plan and schedule for both the CDS and ground station portions of the project.

Wells, B. Earl↗

NASA NTRS1993

Alkali absorption and citrate excretion in calcium nephrolithiasis

The role of net gastrointestinal (GI) alkali absorption in the development of hypocitraturia was investigated. The net GI absorption of alkali was estimated from the difference between simple urinary cations (Ca, Mg, Na, and K) and anions (Cl and P). In 131 normal subjects, the 24 h urinary citrate was positively correlated with the net GI absorption of alkali (r = 0.49, p < 0.001). In 11 patients with distal renal tubular acidosis (RTA), urinary citrate excretion was subnormal relative to net GI alkali absorption, with data from most patients residing outside the 95% confidence ellipse described for normal subjects. However, the normal relationship between urinary citrate and net absorbed alkali was maintained in 11 patients with chronic diarrheal syndrome (CDS) and in 124 stone-forming patients devoid of RTA or CDS, half of whom had "idiopathic" hypocitraturia. The 18 stone-forming patients without RTA or CDS received potassium citrate (30-60 mEq/day). Both urinary citrate and net GI alkali absorption increased, yielding a significantly positive correlation (r = 0.62, p < 0.0001), with the slope indistinguishable from that of normal subjects. Thus, urinary citrate was normally dependent on the net GI absorption of alkali. This dependence was less marked in RTA, confirming the renal origin of hypocitraturia. However, the normal dependence was maintained in CDS and in idiopathic hypocitraturia, suggesting that reduced citrate excretion was largely dietary in origin as a result of low net alkali absorption (from a probable relative deficiency of vegetables and fruits or a relative excess of animal proteins).

Non-NASA Center↗

NASA NTRS2009

Cascade Distillation Subsystem Development: Early Results From the Exploration Life Support Distillation Technology Comparison Test

In 2009, the Cascade Distillation Subsystem (CDS) wastewater processor (Honeywell International, Torrance, CA) was assessed in the National Aeronautics and Space Administration (NASA) Exploration Life Support (ELS) distillation comparison test. The purpose of the test was to collect data to support down-selection and development of a primary distillation technology for application in a lunar outpost water recovery system. The CDS portion of the comparison test was conducted between May 6 and August 19, 2009. The system was challenged with two pretreated test solutions, each intended to represent a feasible wastewater generated in a surface habitat. The 30-day equivalent wastewater loading volume for a crew of four was processed for each wastewater solution. Test Solution 1 consisted of a mixed stream containing human-generated urine and humidity condensate. Test Solution 2 contained the addition of human-generated hygiene wastewater to the solution 1 waste stream components. Approximately 1500 kg of total wastewater was processed through the CDS during testing. Respective recoveries per solution were 93.4 +/- 0.7 and 90.3 +/- 0.5%. The average specific energy of the system was calculated to be less than 130 W-hr/kg. The following paper provides detailed information and data on the performance of the CDS as challenged per the ELS distillation comparison test.

Callahan, Michael R.↗

NASA NTRS2010

Cascade Distillation Subsystem Development: Early Results from the Exploration Life Support Distillation Technology Comparison Test

In 2009, the Cascade Distillation Subsystem (CDS) wastewater processor (Honeywell International, Torrance, California) was assessed in the National Aeronautics and Space Administration (NASA) Exploration Life Support (ELS) distillation comparison test. The purpose of the test was to collect data to support down-selection and development of a primary distillation technology for application in a lunar outpost water recovery system. The CDS portion of the comparison test was conducted between May 6 and August 19, 2009. The system was challenged with two pretreated test solutions, each intended to represent a feasible wastewater generated in a surface habitat. The 30-day equivalent wastewater loading volume for a crew of four was intended to be processed for each wastewater solution. Test Solution 1 consisted of a mixed stream containing human-generated urine and humidity condensate. Test Solution 2 contained the addition of human-generated hygiene wastewater to the solution 1 waste stream components. Approximately 1500 kg of total wastewater was processed through the CDS during testing. Respective recoveries per solution were 93.4 +/- 0.7 and 90.3 +/- 0.5 percent. The average specific energy of the system during testing was calculated to be less than 120 W-hr/kg. The following paper provides detailed information and data on the performance of the CDS as challenged per the ELS distillation comparison test.

Callahan, Michael R.↗

NASA NTRS2015

Cascade Distillation System Design for Safety and Mission Assurance

Per the NASA Human Health, Life Support and Habitation System Technology Area 06 report "crewed missions venturing beyond Low-Earth Orbit (LEO) will require technologies with improved reliability, reduced mass, self-sufficiency, and minimal logistical needs as an emergency or quick-return option will not be feasible." To meet this need, the development team of the second generation Cascade Distillation System (CDS 2.0) opted a development approach that explicitely incorporate consideration of safety, mission assurance, and autonomy. The CDS 2.0 prelimnary design focused on establishing a functional baseline that meets the CDS core capabilities and performance. The critical design phase is now focused on incorporating features through a deliberative process of establishing the systems failure modes and effects, identifying mitigative strategies, and evaluating the merit of the proposed actions through analysis and test. This paper details results of this effort on the CDS 2.0 design.

Sargusingh, Miriam J.↗

NASA NTRS2015

Cascade Distillation System Design for Safety and Mission Assurance

Per the NASA Human Health, Life Support and Habitation System Technology Area 06 report "crewed missions venturing beyond Low-Earth Orbit (LEO) will require technologies with improved reliability, reduced mass, self-sufficiency, and minimal logistical needs as an emergency or quick-return option will not be feasible".1 To meet this need, the development team of the second generation Cascade Distillation System (CDS 2.0) chose a development approach that explicitly incorporate consideration of safety, mission assurance, and autonomy. The CDS 2.0 preliminary design focused on establishing a functional baseline that meets the CDS core capabilities and performance. The critical design phase is now focused on incorporating features through a deliberative process of establishing the systems failure modes and effects, identifying mitigation strategies, and evaluating the merit of the proposed actions through analysis and test. This paper details results of this effort on the CDS 2.0 design.

Sarguisingh, Miriam↗

NASA NTRSDate not supplied

Clinical Decision Support - Concepts of Operation

We are entering a new era in space exploration to return to the moon and explore Mars. Crew members operating independently during long duration space exploration missions will require a clinical decision support system (CDSS) to increase autonomy by augmenting their knowledge, skills and abilities in different scenarios. Significant changes to in-flight and habitat medical care due to constraints on mass, volume, power, crew time and medical evacuation capabilities are needed to increase crew autonomy and self-reliance in decision making and task performance. The Exploration Medical Capability (ExMC) Element of the Human Research Program (HRP) pushes the boundary of space medical systems to advance the care of astronauts on future exploration missions beyond low Earth orbit by identifying and testing next-generation medical care and crew health maintenance technologies. Clinical decision support (CDS) presents knowledge and data in a context aware manner to augment a crew members’ knowledge, skills and abilities during the process of observation, orientation, decisions and action. A comprehensive crew health and performance CDSS is required to augment crew capability and will be used in different scenarios for several reasons. In general, the CDSS’s role is to assist the crew in prevention, detection, diagnosis and treatment of crew health and performance related conditions that may arise in exploration spaceflight. For example, CDSS would assist a high acuity scenario such as a heart attack by supplying clear instructions, vital signs and treatment reminders. A lower severity scenario such as kidney stone risk could interface to vehicle systems and display more complex predictive data during a diagnosis. A CDSS needs to contribute to successful missions by maintaining a high performing crew who can potentially exhibit countless medical conditions related to derangements from the space environment (sleep, cognition, nutrition and exercise) as well as conditions intrinsic to humans anywhere. While supporting the crew’s ability to make sound clinical decisions is desirable in any mission, it is essential for exploration missions with significant communication delays, no evacuation capability, and extended exposure to the flight environment. Such missions correspond with medical Level of Care V (LOC V), the highest level specified in NASA-STD-3001. The project focuses on CDS implementation research to derive requirements for LOC V, where the need for increased autonomy results in new practices and the inclusion of non-clinical data, such as vehicle environmental measures and physical exercise results, from other human and vehicle domains and advanced analytics. The CDS project describes how the CDSS is intended to be used by defining concepts of operations (ConOps). The process to derive ConOps focuses on increased autonomy that reduces the likelihood and consequences of accepted medical conditions. These crew health and performance inputs are grouped by common datasets and analysis models. Use cases are derived to research new clinical scenarios, architectural development and workflows. Implementation research is conducted with protypes to inform assumptions and derive requirements. The project also establishes how externally developed analysis and approaches can be added to expand a clinical decision support system and thus highlight how a comprehensive system can be globally developed with collaborators. This presentation will cover example scenarios from the CDS ConOps and the method to derive them. One example scenario will be CDSS alerting an increased kidney stone risk during a mission, with diagnosis and treatment options provided during the intervention.

clinical decision support↗

NASA NTRSDate not supplied

Clinical Decision Support - Concepts of Operation

We are entering a new era in space exploration to return to the moon and explore Mars. Crew members operating independently during long duration space exploration missions will require a clinical decision support system (CDSS) to increase autonomy by augmenting their knowledge, skills and abilities in different scenarios. Significant changes to in-flight and habitat medical care due to constraints on mass, volume, power, crew time and medical evacuation capabilities are needed to increase crew autonomy and self-reliance in decision making and task performance. The Exploration Medical Capability (ExMC) Element of the Human Research Program (HRP) pushes the boundary of space medical systems to advance the care of astronauts on future exploration missions beyond low Earth orbit by identifying and testing next-generation medical care and crew health maintenance technologies. Clinical decision support (CDS) presents knowledge and data in a context aware manner to augment a crew members’ knowledge, skills and abilities during the process of observation, orientation, decisions and action. A comprehensive crew health and performance CDSS is required to augment crew capability and will be used in different scenarios for several reasons. In general, the CDSS’s role is to assist the crew in prevention, detection, diagnosis and treatment of crew health and performance related conditions that may arise in exploration spaceflight. For example, CDSS would assist a high acuity scenario such as a heart attack by supplying clear instructions, vital signs and treatment reminders. A lower severity scenario such as kidney stone risk could interface to vehicle systems and display more complex predictive data during a diagnosis. A CDSS needs to contribute to successful missions by maintaining a high performing crew who can potentially exhibit countless medical conditions related to derangements from the space environment (sleep, cognition, nutrition and exercise) as well as conditions intrinsic to humans anywhere. While supporting the crew’s ability to make sound clinical decisions is desirable in any mission, it is essential for exploration missions with significant communication delays, no evacuation capability, and extended exposure to the flight environment. Such missions correspond with medical Level of Care V (LOC V), the highest level specified in NASA-STD-3001. The project focuses on CDS implementation research to derive requirements for LOC V, where the need for increased autonomy results in new practices and the inclusion of non-clinical data, such as vehicle environmental measures and physical exercise results, from other human and vehicle domains and advanced analytics. The CDS project describes how the CDSS is intended to be used by defining concepts of operations (ConOps). The process to derive ConOps focuses on increased autonomy that reduces the likelihood and consequences of accepted medical conditions. These crew health and performance inputs are grouped by common datasets and analysis models. Use cases are derived to research new clinical scenarios, architectural development and workflows. Implementation research is conducted with protypes to inform assumptions and derive requirements. The project also establishes how externally developed analysis and approaches can be added to expand a clinical decision support system and thus highlight how a comprehensive system can be globally developed with collaborators. This presentation will cover example scenarios from the CDS ConOps and the method to derive them. One example scenario will be CDSS alerting an increased kidney stone risk during a mission, with diagnosis and treatment options provided during the intervention.

clinical decision support↗

NASA NTRSDate not supplied

CLINICAL DECISION SUPPORT: PATH TO FUNCTIONAL REQUIREMENTS

Long-duration, deep-space exploration missions present significant challenges to crew health and performance. These challenges include the individual and combined effects of microgravity, radiation exposure, isolation, limited resources (mass, volume, power, data and crew time), limited options for evacuation and those associated with delayed or constrained communications, all of which demand greater crew autonomy. Specifically, as the communication delays intensify the further we explore space, the unqualified need for Earth-independent medical operations focused on autonomous diagnosis, treatment and prevention will be key to mission continuation and success. To augment the requisite knowledge, skills and abilities (KSAs) of a time-constrained crew operating under stressful conditions, combatting fatigue, and facing a potential medical crisis, a robust clinical decision support system (CDSS) is a probable solution that would facilitate, guide and inform Earth-independent medical operations, while assisting crewmembers through various clinical presentations. The Exploration Medical Capability (ExMC) Element of the Human Research Program (HRP) is expanding the boundaries of space medical systems to advance the care of astronauts on future exploration missions beyond low Earth orbit. ExMC is actively identifying and testing next-generation medical care and crew health maintenance technologies. The Clinical Decision Support (CDS) project addresses gap Medical-701 within the Inflight Medical Conditions risk: “Enhance medical capabilities within an exploration medical system.” Though mass, volume, and power will face increasing constraints, the projected computational capabilities of spacecraft systems will increase exponentially as information technology continues to advance this decade and beyond. Hence, data, software and computational resources will play an essential and synergistic role in maintaining crew health, wellness and performance in deep space missions. The focus of the CDS project is to develop recommended requirements for an in-vehicle CDSS that acts as a ‘virtual assistant’ for delivering optimal health, performance and medical care during exploration missions. The CDSS is envisioned as an integrated, software-based tool deployed on a laptop computer or handheld device. The CDSS will assist the crew and ground support when interacting with knowledge/databases (e.g. records, pharmacy, schedule), instrumentation (e.g. imaging, physiological monitoring devices), and habitat (e.g. wellness system, task performance system) and vehicle systems (e.g. environmental system, communication system). In addition, the human interface will employ a context-based approach that accounts for the crew’s situation. Thus, extraneous and clinically/operationally non-relevant information are reduced to avoid an increase in cognitive load. The framework of an ideal spaceflight CDSS is to include core and advanced analytical features that incorporate work from collaborators yet maintain a flexible platform for integrating new technology in the future. In fiscal year 2021 (FY21), the CDS project identified requirements through two primary mechanisms: (i) the development of software implementation prototypes and (ii) the application of systems engineering processes. The CDS project developed and tested a series of increasingly complex system prototypes that were based on use cases derived from the CDSS concept of operations (ConOps). These software implementations yielded insights on CDSS functionality as well as lessons learned that provided the initial requirements for CDSS capability. By applying a systems engineering (SE) approach, medical scenarios provided in the ConOps and the use cases for software implementation underwent functional decomposition to identify CDSS functionality. Also, systems-based modeling language (SysML) tools such as activity diagrams were developed from the same ConOps and use cases to identify CDSS functionality. The lessons learned from software implementation defined both specific requirements and broad areas of requirements. Within these defined broad requirement areas, further analysis of the SE products identified specific capability that resulted in the final functional requirements. In summary, the software prototypes, functional decomposition of the ConOps and use cases, and SysML diagrams provided the basis for the CDSS requirements developed in FY21. In the upcoming year, these requirements will be refined for their final ExMC baseline review in latter FY22.

clinical decision support↗

NASA NTRSDate not supplied

Clinical Decision Support: Path to Functional Requirements

Long-duration, deep-space exploration missions present significant challenges to crew health and performance. These challenges include the individual and combined effects of microgravity, radiation exposure, isolation, limited resources (mass, volume, power, data and crew time), limited options for evacuation and those associated with delayed or constrained communications, all of which demand greater crew autonomy. Specifically, as the communication delays intensify the further we explore space, the unqualified need for Earth-independent medical operations focused on autonomous diagnosis, treatment and prevention will be key to mission continuation and success. To augment the requisite knowledge, skills and abilities (KSAs) of a time-constrained crew operating under stressful conditions, combatting fatigue, and facing a potential medical crisis, a robust clinical decision support system (CDSS) is a probable solution that would facilitate, guide and inform Earth-independent medical operations, while assisting crewmembers through various clinical presentations. The Exploration Medical Capability (ExMC) Element of the Human Research Program (HRP) is expanding the boundaries of space medical systems to advance the care of astronauts on future exploration missions beyond low Earth orbit. ExMC is actively identifying and testing next-generation medical care and crew health maintenance technologies. The Clinical Decision Support (CDS) project addresses gap Medical-701 within the Inflight Medical Conditions risk: “Enhance medical capabilities within an exploration medical system.” Though mass, volume, and power will face increasing constraints, the projected computational capabilities of spacecraft systems will increase exponentially as information technology continues to advance this decade and beyond. Hence, data, software and computational resources will play an essential and synergistic role in maintaining crew health, wellness and performance in deep space missions. The focus of the CDS project is to develop recommended requirements for an in-vehicle CDSS that acts as a ‘virtual assistant’ for delivering optimal health, performance and medical care during exploration missions. The CDSS is envisioned as an integrated, software-based tool deployed on a laptop computer or handheld device. The CDSS will assist the crew and ground support when interacting with knowledge/databases (e.g. records, pharmacy, schedule), instrumentation (e.g. imaging, physiological monitoring devices), and habitat (e.g. wellness system, task performance system) and vehicle systems (e.g. environmental system, communication system). In addition, the human interface will employ a context-based approach that accounts for the crew’s situation. Thus, extraneous and clinically/operationally non-relevant information are reduced to avoid an increase in cognitive load. The framework of an ideal spaceflight CDSS is to include core and advanced analytical features that incorporate work from collaborators yet maintain a flexible platform for integrating new technology in the future. In fiscal year 2021 (FY21), the CDS project identified requirements through two primary mechanisms: (i) the development of software implementation prototypes and (ii) the application of systems engineering processes. The CDS project developed and tested a series of increasingly complex system prototypes that were based on use cases derived from the CDSS concept of operations (ConOps). These software implementations yielded insights on CDSS functionality as well as lessons learned that provided the initial requirements for CDSS capability. By applying a systems engineering (SE) approach, medical scenarios provided in the ConOps and the use cases for software implementation underwent functional decomposition to identify CDSS functionality. Also, systems-based modeling language (SysML) tools such as activity diagrams were developed from the same ConOps and use cases to identify CDSS functionality. The lessons learned from software implementation defined both specific requirements and broad areas of requirements. Within these defined broad requirement areas, further analysis of the SE products identified specific capability that resulted in the final functional requirements. In summary, the software prototypes, functional decomposition of the ConOps and use cases, and SysML diagrams provided the basis for the CDSS requirements developed in FY21. In the upcoming year, these requirements will be refined for their final ExMC baseline review in latter FY22.

Clinical decision support↗

NASA NTRS2021

Exploration Medical Capability Clinical Decision Support System Concept of Operations

The Clinical Decision Support (CDS) project supports the Exploration Medical Capability (ExMC) Element of the Human Research Program (HRP). Specifically, the CDS project addresses the ExMC gap, Medical-701: Enhance medical capabilities within an exploration medical system. For long-duration, deep space missions, computational and data resources will play an important role in maintaining crew health, wellness and performance where the crew will need to be more self-reliant as we enter a new era in space exploration to return to the moon and explore Mars. These ambitious goals will require significant change in in-flight medical care due to constraints on mass, volume, power, crew time, skills reduction over time and medical evacuation capabilities. These constraints make it absolutely necessary to develop transformative solutions using new technologies. Unlike the current paradigm for crew health in low-Earth orbit missions that rely on constant communication with Mission Control, the deep space missions will experience communication delays and possibly, no communications for finite periods of time. Hence, crew health management will benefit from analytics’ capabilities to augment decision support. A comprehensive, multi-functional on-board clinical decision support system (CDSS) will help crews assess and diagnose conditions, decide appropriate responses, and guide the provision of tailored and evidence-based treatments, while reflecting contextual factors and constraints. The context may include present and historical data, viable diagnostic equipment, available supplies and medications, and vehicle and environmental health. Communication time with ground-based personnel is delayed or non-existent during significant portions of the mission so the crew will need to autonomously respond to health, performance and medical situations, particularly those that are unplanned. The CDSS must also provide additional capabilities as complex as training for an emergency situation while augmenting non-expert practitioner skillsets if the Crew Medical Officer (CMO) is incapacitated, and as routine as facilitating delayed communication with flight surgeons on the ground. The CDSS must connect complex issues involving health, wellness, task performance and environmental domains. Furthermore, CDSS functionality will focus on semi-autonomous and autonomous decision-making by the crew that is necessary to address challenges in executing a self-contained medical system that enables health care without assistance from ground clinical experts. The document, ExMC CDSS Architecture Recommendation, (HRP- 48032) establishes a description of the envisioned CDSS architecture. The analytics, descriptive or advanced, contained in a CDSS will interface with the integrated crew health and performance architecture that provides the appropriate data sets. The aim of the CDS project is to develop requirements for a CDSS through a series of test-bed prototype developments and demonstrations.

HRP↗

DOE OSTI2023

Synergizing Electron and Heat Flows in Photocatalyst for Direct Conversion of Captured CO 2

Abstract We report a ternary hybrid photocatalyst architecture with tailored interfaces that boost the utilization of solar energy for photochemical CO 2 reduction by synergizing electron and heat flows in the photocatalyst. The photocatalyst comprises cobalt phthalocyanine (CoPc) molecules assembled on multiwalled carbon nanotubes (CNTs) that are decorated with nearly monodispersed cadmium sulfide quantum dots (CdS QDs). The CdS QDs absorb visible light and generate electron‐hole pairs. The CNTs rapidly transfer the photogenerated electrons from CdS to CoPc. The CoPc molecules then selectively reduce CO 2 to CO. The interfacial dynamics and catalytic behavior are clearly revealed by time‐resolved and in situ vibrational spectroscopies. In addition to serving as electron highways, the black body property of the CNT component can create local photothermal heating to activate amine‐captured CO 2 , namely carbamates, for direct photochemical conversion without additional energy input.

Choi, Chungseok↗

DOE OSTI2023

Synergizing Electron and Heat Flows in Photocatalyst for Direct Conversion of Captured CO 2

We report a ternary hybrid photocatalyst architecture with tailored interfaces that boost the utilization of solar energy for photochemical CO 2 reduction by synergizing electron and heat flows in the photocatalyst. The photocatalyst comprises cobalt phthalocyanine (CoPc) molecules assembled on multiwalled carbon nanotubes (CNTs) that are decorated with nearly monodispersed cadmium sulfide quantum dots (CdS QDs). The CdS QDs absorb visible light and generate electron-hole pairs. The CNTs rapidly transfer the photogenerated electrons from CdS to CoPc. The CoPc molecules then selectively reduce CO 2 to CO. Here, the interfacial dynamics and catalytic behavior are clearly revealed by time-resolved and in situ vibrational spectroscopies. In addition to serving as electron highways, the black body property of the CNT component can create local photothermal heating to activate amine-captured CO 2 , namely carbamates, for direct photochemical conversion without additional energy input.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Inclusion Complexes of a Metastable‐State Photoacid with High Acidity and Chemical Stability

Abstract Metastable‐state merocyanine photoacids (MCHs) have been widely applied to various chemical, material and biomedical areas to drive or control chemical processes with light. In this work, stoichiometry and association constants have been determined for inclusion complexes of a photoacid MCH1 ((E)‐3‐(2‐(2‐hydroxystyryl)‐3,3‐dimethyl‐3H‐indol‐1‐ium‐1‐yl)propane‐1‐sulfonate) withβ‐cyclodextrin (β‐CD), 2‐hydroxypropyl‐β‐CD (HP‐β‐CD),γ‐CD and HP‐γ‐CD by means of UV‐Vis absorption spectroscopic titrations. The inclusion complexes were studied to enhance acidity and chemical stability. Kinetic study showed that CDs stabilized the acidic metastable state and slowed its thermal relaxation. The acidity of the ground and metastable state (pK a GS and pK a MS ) increased upon addition of CDs. The pK a MS of [MCH1 ⋅ (γ‐CD) 2 ] is as low as 0.92 in comparison with 2.24 for MCH1, which is close to the lowest pK a MS values (1.20 and 1.03) reported previously, in which case the MCH1 was structurally modified with alkylammonium side chains. Addition of CDs also significantly enhanced the chemical stability of MCH1 against hydrolysis, which is one of the major concerns for the application of MCHs. In particular, the addition of HP‐β‐CD increased the half‐life of MCH1 in aqueous solution more than four‐fold. Moreover, the quantum chemical calculations confirmed the stoichiometry and analyzed the binding sites and hydrogen bonds of the inclusion complexes.

Chemistry↗