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DOE OSTI2026

A Transferable Force Field for Simulating Adsorption in Metal–Organic Frameworks with Open Metal Sites Based on the 12–6–4 Lennard-Jones Potential

Metal−organic frameworks (MOFs) that contain coordinatively unsaturated open metal sites (OMSs) provide strong host− guest interactions, making them promising sorbents for low-concentration gas adsorption applications such as direct air capture and atmospheric water harvesting. However, accurately modeling host−guest interactions involving OMSs remains challenging for classical force fields (FFs) based on the 12−6 Lennard−Jones (LJ) potential, as the polarization effect of the guest molecule induced by the positively charged OMS is not considered. Here, we introduce an FF based on the 12−6−4 LJ potential, which incorporates charge−induced dipole interactions and is parametrized against a diverse set of host−guest potential energy surfaces (PESs) obtained from density functional theory (DFT). The resulting FF, trained on a generic trimetallic cluster, performs well in both host−guest binding energetics and gas adsorption isotherms across different OMS-containing MOFs, including MOF-74 series and Cu-BTC. These results highlight the excellent transferability of our approach and its potential to enhance the accuracy and robustness of high-throughput MOF discovery workflows, particularly for gas adsorption and separation in large and diverse MOF databases.

36 MATERIALS SCIENCE↗

NASA NTRS2013

Researcher-driven Campaigns Engage Nature's Notebook Participants in Scientific Data Collection

One of the many benefits of citizen science projects is the capacity they hold for facilitating data collection on a grand scale and thereby enabling scientists to answer questions they would otherwise not been able to address. Nature's Notebook, the plant and animal phenology observing program of the USA National Phenology Network (USA-NPN) suitable for scientists and non-scientists alike, offers scientifically-vetted data collection protocols and infrastructure and mechanisms to quickly reach out to hundreds to thousands of potential contributors. The USA-NPN has recently partnered with several research teams to engage participants in contributing to specific studies. In one example, a team of scientists from NASA, the New Mexico Department of Health, and universities in Arizona, New Mexico, Oklahoma, and California are using juniper phenology observations submitted by Nature's Notebookparticipants to improve predictions of pollen release and inform asthma and allergy alerts. In a second effort, researchers from the University of Maryland Center for Environmental Science are engaging Nature's Notebookparticipants in tracking leafing phenophases of poplars across the U.S. These observations will be compared to information acquired via satellite imagery and used to determine geographic areas where the tree species are most and least adapted to predicted climate change. Researchers in these partnerships receive benefits primarily in the form of ground observations. Launched in 2010, the juniper pollen effort has engaged participants in several western states and has yielded thousands of observations that can play a role in model ground validation. Periodic evaluation of these observations has prompted the team to improve and enhance the materials that participants receive, in an effort to boost data quality. The poplar project is formally launching in spring of 2013 and will run for three years; preliminary findings from 2013 will be presented. Participants in these special campaigns benefit through direct engagement in science. This form of researcher partnership has now been successfully pilot-tested and implemented in several instances, and provides a template for future research project campaigns.

Crimmins, Theresa M.↗

NASA NTRS2013

Researcher-driven Campaigns Engage Nature's Notebook Participants in Scientific Data Collection

One of the many benefits of citizen science projects is the capacity they hold for facilitating data collection on a grand scale and thereby enabling scientists to answer questions they would otherwise not been able to address. Nature's Notebook, the plant and animal phenology observing program of the USA National Phenology Network (USA-NPN) suitable for scientists and non-scientists alike, offers scientifically-vetted data collection protocols and infrastructure and mechanisms to quickly reach out to hundreds to thousands of potential contributors. The USA-NPN has recently partnered with several research teams to engage participants in contributing to specific studies. In one example, a team of scientists from NASA, the New Mexico Department of Health, and universities in Arizona, New Mexico, Oklahoma, and California are using juniper phenology observations submitted by Nature's Notebookparticipants to improve predictions of pollen release and inform asthma and allergy alerts. In a second effort, researchers from the University of Maryland Center for Environmental Science are engaging Nature's Notebookparticipants in tracking leafing phenophases of poplars across the U.S. These observations will be compared to information acquired via satellite imagery and used to determine geographic areas where the tree species are most and least adapted to predicted climate change. Results/Conclusions Researchers in these partnerships receive benefits primarily in the form of ground observations. Launched in 2010, the juniper pollen effort has engaged participants in several western states and has yielded thousands of observations that can play a role in model ground validation. Periodic evaluation of these observations has prompted the team to improve and enhance the materials that participants receive, in an effort to boost data quality. The poplar project is formally launching in spring of 2013 and will run for three years; preliminary findings from 2013 will be presented. Participants in these special campaigns benefit through direct engagement in science. This form of researcher partnership has now been successfully pilot-tested and implemented in several instances, and provides a template for future research project campaigns.

Crimmins, Theresa M.↗

NASA NTRSDate not supplied

Impact of Anthropogenic Activity, Climate Change, and Urbanization on Wetland Habitat in the Platte River Basin

The Platte River Basin (PRB) is a dynamic ecosystem where wetlands play a pivotal role as essential habitats for various flora and fauna, including local and migratory birds. It provides many crucial ecosystem services that benefit humans directly and indirectly. However, anthropogenic activity, climate change, and urbanization have resulted in decline in wildlife habitat, elevated flood risk, and wetland loss. To address this issue, NASA DEVELOP partnered with Audubon Great Plains (AGP) to address the vital habitats within urban areas to protect bird species, reduce flood hazards, and analyze the potential impact of future development on wetlands. We utilized remotely sensed data from Landsat 8 Operational Land Imager (OLI), Sentinel-2 Multispectral Instrument (MSI), and Sentinel-1 Synthetic Aperture Radar (SAR) to assess land use and land cover (LULC) change. Nighttime lights data from Suomi National Polar-orbiting Partnership (NPP) Visible Infrared Imaging Radiometer Suite (VIIRS) as well as NASA Socioeconomic Data and Applications Center (SEDAC) population data were also used as inputs to simulate urban growth potential up to 2050 using the open-source FUTure Urban-Regional Environment Simulation (FUTURES) model. A broad scale analysis across 13 focal cities showed varied changes in land use patterns across the PRB, with the most notable being a decrease in agricultural land coverage and an increase in vegetation and grassland coverage. We overlaid a flood extent map with the LULC classifications in Grand Island to identify possible restoration sites under AGP’s Urban Woods and Prairies Initiative. The results for two proposed scenarios showed that at least 51 counties out of 81 in the PRB would experience growth by year 2050. The first scenario (all wetlands are protected) showed that there will be no loss of wetlands by 2050. However, the second scenario (no wetlands are protected) showed a decrease in wetland area and loss of habitat for bird conservation. The results will help AGP to lead awareness workshops for communities about wetland protection and to form impactful conservation strategies in the future.

Nancee Uniyal↗

NASA NTRS2004

The Use 0f AVIRIS Imagery To Assess Clay Mineralogy And Debris-Flow Potential In Cataract Canyon, Utah: A Preliminary Report

Worldwide debris flows destroy property and take human lives every year (Costa, 1984). As a result of extensive property damage and loss of life there is a pressing need to go beyond just describing the nature and extent of debris flows as they occur. Most of the research into debris-flow initiation has centered on rainfall, slope angle, and existing debris-flow deposits (Costa and Wieczorek, 1987). The factor of source lithology has been recently addressed by studies in the sedimentary terranes of Grand Canyon (Webb et al., 1996; Griffiths et al., 1996) and on the Colorado Plateau as a whole.3 On the Colorado Plateau shales dominated by kaolinite and illite clays are significantly more likely to be recent producers of debris-flows than are shales in which smectite clays dominate.3 Establishing the location of shales and colluvial deposits containing kaolinite and illite clays in sedimentary terranes on the Colorado Plateau is essential to predicting where debris flows are likely to occur. AVIRIS imagery can be used to distinguish between types of clay minerals (Chabrillat et al., 2001), providing the basis for surface-materials maps. The ultimate product of this study will be a model that can be used to estimate the debris-flow hazard in Cataract Canyon, Utah. This model will be based on GIS overlay analysis of debris-flow initiation factor maps, including surface-materials maps derived from AVIRIS data.

Rudd, Lawrence↗

DOE OSTI2025

Recent Improvements to the NWChem COSMO Module

This work presents recent developments in the COSMO solvation model implementation in NWChem. A new cavity construction approach, based on the solvent-excluding surface (SES) and utilizing the well-established GEPOL algorithm, has been introduced. Additionally, a straightforward procedure to merge surface segments that are too close─often a source of numerical artifacts─has been implemented. The available methods for correcting outlying surface charges have also been reviewed and improved. To validate the new implementation, we computed dielectric solvation energies for a chemically diverse set of approximately 100 molecules, including neutral species, small ions, and common ionic liquid components. Results were compared to those from GAMESS using the double-cavity method as a reference. Although the double-cavity approach can be regarded as more accurate, the simpler correction schemes available in NWChem─based on scaling factors or Lagrange multipliers─can achieve excellent agreement if the potential is also properly corrected, with mean unsigned deviations of around 0.15 kcal/mol. Predictions of typical vapor–liquid and liquid–liquid equilibria using a COSMO-SAC variant based on NWChem also showed very promising results.

Cavities↗

NASA NTRSDate not supplied

NASA Envisioned Future Priorities for In Situ Resource Utilization

A major objective of the United States National Aeronautics and Space Administration’s Artemis program is to create a sustainable human lunar exploration program through the establishment of lunar infrastructure and commercial space operations. A key aspect in achieving this objective is characterizing the resources that exist on the Moon and Mars, and learning how to utilize them to create products for crew, power, transportation, and infrastructure growth. Commonly known as In Situ Resource Utilization (ISRU), the ability to make products from local materials instead of bringing everything from Earth has the potential to significantly reduce mission costs, mass, risks, and dependency on Earth. To achieve this vision, NASA’s Space Technology Mission Directorate (STMD) established a strategic framework, called the Strategic Technology Architecture Roundtable (STAR) process, to coordinate development of critical capabilities around four major Thrusts (Go, Land, Live, and Explore). To guide and drive the development of critical mission capabilities, the STAR process involves establishing a ‘grand vision’ known as an Envisioned Future for each of these capabilities. For ISRU, the Envisioned Future is “Scalable ISRU production/utilization capabilities including sustainable commodities on the lunar and Mars Surface”. This paper will discuss the STAR process, and the strategic plan and near-term priorities for achieving the ISRU Envisioned Future.

In Situ Resources Utilization↗

DOE OSTI2025

Python Library for Monte Carlo Simulations with Ab Initio and Machine-Learned Interatomic Potentials

There is a growing need in the simulation community for software that provides a transparent, reproducible, usable, and extensible (TRUE) Monte Carlo (MC) simulation framework employing energies from ab initio methods and machine-learning interatomic potentials (MLIPs). We introduce a Python library (ASE-MC) that adds Monte Carlo functionality to the Atomic Simulation Environment (ASE) package. Now, we can combine the powerful tools used to build systems and perform ab initio and MLIP in ASE with MC simulation algorithms to sample the configurational space with a concise Python script. After presenting the design philosophy, we demonstrate the flexibility of our approach using selected examples. These example simulations include liquid water described with a message-passing MLIP in the canonical and isothermal–isobaric ensembles, sampling the characteristic dihedral angle of biphenyl and comparing an MLIP to first-principles calculations, and a grand canonical Monte Carlo simulation of ammonia adsorption on Pt(111). These examples showcase the main features of the software, which include flexibility in the choice of ab initio or MLIP engine, ab initio or MLIP grand canonical MC with cavity bias insertions and deletions, the ability to add custom MC moves to the move set, and how users can condense complex MC workflows into a single Python script. Finally, this library serves as a framework for reproducible Monte Carlo simulations, facilitating easy reproduction of the work and application to new systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Effects of interlayer confinement and hydration on capacitive charge storage in birnessite

Nanostructured birnessite exhibits high specific capacitance and nearly ideal capacitive behaviour in aqueous electrolytes, rendering it an important electrode material for low-cost, high-power energy storage devices. The mechanism of electrochemical capacitance in birnessite has been described as both Faradaic (involving redox) and non-Faradaic (involving only electrostatic interactions). To clarify the capacitive mechanism, we characterized birnessite’s response to applied potential using ex situ X-ray diffraction, electrochemical quartz crystal microbalance, in situ Raman spectroscopy and operando atomic force microscope dilatometry to provide a holistic understanding of its structural, gravimetric and mechanical responses. These observations are supported by atomic-scale simulations using density functional theory for the cation-intercalated structure of birnessite, ReaxFF reactive force field-based molecular dynamics and ReaxFF-based grand canonical Monte Carlo simulations on the dynamics at the birnessite–water–electrolyte interface. We show that capacitive charge storage in birnessite is governed by interlayer cation intercalation. We conclude that the intercalation appears capacitive due to the presence of nanoconfined interlayer structural water, which mediates the interaction between the intercalated cation and the birnessite host and leads to minimal structural changes.

36 MATERIALS SCIENCE↗

NASA NTRS1985

Characterization of potential sources of magnetic anomalies within the crust in a tectonically active region: Amphibolites and migmatites from Potrillo Maar, New Mexico

The purpose was to characterize the oxide mineralogy and petrology of samples collected from Potrillo Maar, New Mexico with the goal of explaining the magnetic anamoly that is observed over this region from remote sensing. Potrillo Maar is a diatreme that has brought rocks from all depths in the crust to the surface almost instantaneously. The samples are therefore thought to be representative of the crust as it exists today below this portion of the Rio Grande Rift. It is generally believed that oxide minerals (magnetite, hematite, etc.) are responsible for the magnetic signature of the crust. The samples from Portillo Maar therefore offer a unique opportunity to examine the magnetic mineralogy of the entire crust. The results indicate that the magnetic anamoly observed over Rio Grande Rift may be consequence of the tectonic activity that caused mylonitization of the rocks and allowed the infiltration of oxidizing fluids.

Spear, F. S.↗

NASA NTRS2021

Grand Challenges in Soft Matter Science: Prospects for Microgravity Research

At the suggestion of NASA’s Physical Science Research Program in the Space Life and Physical Science Research and Application Division, Paul Chaikin, Noel Clark, and Sidney Nagel organized a focus session and workshop for the 2020 American Physical Society (APS) March meeting under the auspices of the Division of Soft Matter. Three overarching themes emerged from the workshop and are presented with additional details: •Machines made out of machines •Scalable self-sustaining ecosystems •Active materials and metamaterials This report lays out only some of the potential directions for soft matter dynamics over the next two decades. It also lays out the role that gravity plays in the organization of the basic building blocks of matter. Not only will research on soft matter have tremendous application towards understanding its behavior in our terrestrial environment, but also potentially in other NASA programs such as planetary science, exploration, robotics, etc.

Microgravity↗

DOE OSTI2022

Towards Automated/Semiautomated Extraction of Faults from Lidar Data

The Pajarito fault system is a complex zone of deformation and a seismically active region nestled within the Rio Grande rift in north-central New Mexico. Numerous laterally discontinuous faults and associated folds and fractures interact in a manner that has important implications for seismic hazards and risk mitigation. Previous efforts have established a foundation for the location of lineaments and structures in the Pajarito fault system; however, ensuring the completeness of the current lineament mapping is required for identifying areas for field validation, evaluating the potential for future seismic activity, and better understanding fault interaction. Assistance with this fault-mapping task via automated or semiautomated techniques as applied to lidar data over a large area of interest is highly desirable. A proof-of-concept processing flow which transforms lidar point-cloud data into a raster of surficial fault candidates is described and illustrated herein. We report these initial results hold great promise toward achieving our ultimate goal.

58 GEOSCIENCES↗

DOE OSTI2024

Mapping the Binary Covalent Alloy Space to Pursue Superior Nitrogen Reduction Reaction Catalysts

The electrochemical nitrogen reduction reaction (NRR) has the potential to decarbonize industrial ammonia production. However, NRR has poor activity and selectivity versus the competing hydrogen evolution reaction for catalysts that adhere to scaling relations. Overcoming the limitations imposed by scaling relations requires more complex catalyst materials, however, evaluating materials beyond simple metal systems is a large combinatorial problem that requires an improved understanding of the electrocatalyst surface to rationally guide the discovery of superior catalysts. The study uses grand canonical density functional theory to uncover NRR trends on a large and disparate set of binary covalent alloys (BCA) with variable compositions and active-site geometries. The studied BCAs generally follow scaling relations, albeit with larger variance and several systems that significantly break scaling. BCAs with early- to mid-transition metals tend to lie near the volcano peak and activate the N 2 triple bond via a side-on binding configuration. Trends in the BCA space cannot be readily predicted using simple electronic descriptors, which is ascribed to the large geometric variability of the BCA surfaces. Furthermore, it is anticipated that these findings will provide a foundation for the rational design of superior NRR electrocatalysts with increasing material complexity.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Discovering Dinuclear Dioxygen-Bridged Cobalt(III) Complexes for Selective Binding of O 2 from Air

The design and development of dioxygen activation in porous crystalline materials is a useful avenue for exploring selective adsorption of O 2 that shows significant potential to enable separations of O 2 and N 2 from air. Porous materials featuring redox-active metal centers have received attention regarding selective O 2 adsorption via chemisorption. Drawing inspiration from a dinuclear cobalt material ([(Co(III) 2 (bpbp)O 2 ) 2 bdc](PF 6 ) 4 (CSD code: GAMVIB; bpbp – = 2,6-bis(N,N-bis(2-pyridylmethyl)aminomethyl)-4-tert-butylphenolato; bdc 2– = 1,4-benzenedicarboxylato)) that displays reversible and selective O 2 adsorption, we focus on searching for potential O 2 -selective materials with dinuclear cobalt clusters that have dioxygen-bridged Co(III) complexes. We combine structure screening with a high-level hybrid periodic density functional theory (DFT) workflow to investigate O 2 and N 2 adsorption in materials from validated crystal structure databases (e.g., the CSD database). These calculations identify multiple materials that are predicted to have superior O 2 binding capability relative to GAMVIB. Grand Canonical Monte Carlo (GCMC) simulations based on DFT-developed force fields were performed for selected candidates to estimate the adsorption performance for O 2 /N 2 mixtures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Timescales and Processes of Methane Hydrate Formation and Breakdown, With Application to Geologic Systems

Abstract Gas hydrate is an ice‐like form of water and low molecular weight gas stable at temperatures of roughly −10°C to 25°C and pressures of ~3 to 30 MPa in geologic systems. Natural gas hydrates sequester an estimated one sixth of Earth's methane and are found primarily in deepwater marine sediments on continental margins, but also in permafrost areas and under continental ice sheets. When gas hydrate is removed from its stability field, its breakdown has implications for the global carbon cycle, ocean chemistry, marine geohazards, and interactions between the geosphere and the ocean‐atmosphere system. Gas hydrate breakdown can also be artificially driven as a component of studies assessing the resource potential of these deposits. Furthermore, geologic processes and perturbations to the ocean‐atmosphere system (e.g., warming temperatures) can cause not only dissociation, but also more widespread dissolution of hydrate or even formation of new hydrate in reservoirs. Linkages between gas hydrate and disparate aspects of Earth's near‐surface physical, chemical, and biological systems render an assessment of the rates and processes affecting the persistence of gas hydrate an appropriate Centennial Grand Challenge. This paper reviews the thermodynamic controls on methane hydrate stability and then describes the relative importance of kinetic, mass transfer, and heat transfer processes in the formation and breakdown (dissociation and dissolution) of gas hydrate. Results from numerical modeling, laboratory, and some field studies are used to summarize the rates of hydrate formation and breakdown, followed by an extensive treatment of hydrate dynamics in marine and cryospheric gas hydrate systems.

58 GEOSCIENCES↗

DOE OSTI2020

Charm contribution to ultrahigh-energy neutrinos from newborn magnetars

Newborn, strongly magnetized neutron stars (so-called magnetars) surrounded by their stellar or merger ejecta are expected to be sources of ultrahigh-energy neutrinos via decay of mesons produced in hadronic interactions of protons which are accelerated to ultrahigh energies by magnetic dissipation of the spindown energy. In this work, we show that not only pions and kaons but also charm hadrons, which are typically neglected due to their small production cross sections, can represent dominant contributions to neutrino fluence at ultrahigh energies, because of their short lifetimes, while the ultrahigh-energy neutrino fluence from pion and kaon production is suppressed at early times due to their significant cooling before their decay. We show that the next-generation detectors such as Probe Of Extreme Multi-Messenger Astrophysics (POEMMA), Giant Radio Array for Neutrino Detection (GRAND) and IceCube-Gen2 have a good chance of observing neutrinos, primarily originating from charm hadrons, from nearby magnetars. We also show that neutrinos from nearby magnetar-driven merger novae could be observed in the time interval between 10 2 s and 10 3 s, where the charm hadron contribution is dominant for neutrino energies above 10 8 GeV, of relevance to next generation detectors. We also comment on potential impacts of the charm hadron contribution to the diffuse neutrino flux.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1972

Quantum statistical mechanics of dense partially ionized hydrogen.

The theory of dense hydrogenic plasmas beginning with the two component quantum grand partition function is reviewed. It is shown that ionization equilibrium and molecular dissociation equilibrium can be treated in the same manner with proper consideration of all two-body states. A quantum perturbation expansion is used to give an accurate calculation of the equation of state of the gas for any degree of dissociation and ionization. In this theory, the effective interaction between any two charges is the dynamic screened potential obtained from the plasma dielectric function. We make the static approximation; and we carry out detailed numerical calculations with the bound and scattering states of the Debye potential, using the Beth-Uhlenbeck form of the quantum second virial coefficient. We compare our results with calculations from the Saha equation.

Dewitt, H. E.↗

NASA NTRS2018

Magnetour: Surfing Planetary Systems on Electromagnetic and Multi-Body Gravity Fields

In this NIAC Phase One study, we propose a new mission concept, named Magnetour, to facilitate the exploration of outer planet systems and address both power and propulsion challenges. Our approach would enable a single spacecraft to orbit and travel between multiple moons of an outer planet, with no propellant required. Our approach would enable a single spacecraft to orbit and travel between multiple moons of an outer planet, with no propellant nor onboard power source required. To achieve this free-lunch _Grand Tour', we exploit the unexplored combination of magnetic and multi-body gravitational fields of planetary systems, with a unique focus on using a bare tether for power and propulsion. The main objective of the study is to develop this conceptually novel mission architecture, explore its design space, and investigate its feasibility and applicability to enhance the exploration of planetary systems within a 10-year timeframe. Propellantless propulsion technology offers enormous potential to transform the way NASA conducts outer planet missions. We hope to demonstrate that our free-lunch tour concept can replace heavy, costly, traditional chemical-based missions and can open up a new variety of trajectories around outer planets. Leveraging the powerful magnetic and multi-body gravity fields of planetary systems to travel freely among planetary moons would allow for long-term missions and provide unique scientific capabilities and flagship-class science for a fraction of the mass and cost of traditional concepts. New mission design techniques are needed to fully exploit the potential of this new concept.This final report contains the results and findings of the Phase One study, and is organized as follows. First, an overview of the Magnetour mission concept is presented. Then, the research methodology adopted for this Phase One study is described, followed by a brief outline of the main findings and their correspondence with the original Phase One task plan. Next, an overview of the environment of outer planets is provided, including magnetosphere, radiation belt and planetary moons. Then performance of electrodynamic tethers is assessed, as well as other electromagnetic systems. A method to exploit multi-body dynamics is given next. These analyses allow us to carry out a Jovian mission design to gain insight in the benefits of Magnetour. In addition, a spacecraft configuration is presented that fully incorporates the tether in the design. Finally technology roadmap considerations are discussed.

Gravity Fields↗