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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Exploring the Structural, Dynamic, and Functional Properties of Metal–Organic Frameworks through Molecular Modeling

This review spotlights the role of atomic-level modeling in research on metal-organic frameworks (MOFs), especially the key methodologies of density functional theory (DFT), Monte Carlo (MC) simulations, and molecular dynamics (MD) simulations. The discussion focuses on how periodic and cluster-based DFT calculations can provide novel insights into MOF properties, with a focus on predicting structural transformations, understanding thermodynamic properties and catalysis, and providing information or properties that are fed into classical simulations such as force field parameters or partial charges. Classical simulation methods, highlighting force field selection, databases of MOFs for high-throughput screening, and the synergistic nature of MC and MD simulations, are described. By predicting equilibrium thermodynamic and dynamic properties, these methods offer a wide perspective on MOF behavior and mechanisms. Additionally, the incorporation of machine learning (ML) techniques into quantum and classical simulations is discussed. These methods can enhance accuracy, expedite simulation setup, reduce computational costs, as well as predict key parameters, optimize geometries, and estimate MOF stability. By charting the growth and promise of computational research in the MOF field, the aim is to provide insights and recommendations to facilitate the incorporation of computational modeling more broadly into MOF research.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Polyamide-Based Ion Exchange Membranes: Cation-Selective Transport through Water Purification Membranes

Ion-selective membranes are necessary components of many electrochemical systems including fuel cells, electrolyzers, redox flow batteries, and electrodialyzers. Perfluorinated sulfonated membranes (PFSMs) dominate these applications due to their excellent combination of fast ion transport, stability, and processability. However, perfluorinated cation exchange membranes (CEMs) are expensive, and their production process involves chemistry that generates toxic perfluorinated chemicals. The development of affordable, nonfluorinated membranes with a competitive combination of high ion selectivity, transport, and stability could help enable the widespread use of the technologies listed above while hastening the development of emerging electrochemical systems, including aqueous alkaline CO 2 sorbent regeneration. To this end, we pursue the use of thin-film composite polyamide (PA-TFCs) membranes–those that typically find application in reverse osmosis and nanofiltration desalination–as cation-selective exchange membranes. Given their negative surface charge under neutral-to-alkaline conditions, PA-TFCs can serve as effective CEMs in these pH regimes. We prepared a series of PA-TFCs from traditional monomers (trimesoyl chloride and piperazine) and compared their thicknesses, charge densities, water transport properties, ion transport properties, and long-term stability in a high pH environment to traditional CEMs (Nafion and FKE) and commercial nanofiltration and reverse osmosis membranes. We find that some of the best-performing PA-TFC membranes have similar resistances and Na + transference numbers compared to Nafion 117 in Na 2 SO 4 and NaHCO 3 -containing solutions. This proof-of-principle study suggests that further optimization of PA-TFCs could enable cost-effective ion exchange membrane alternatives to PFSMs.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Flow through negatively charged, nanoporous membranes separates Li + and K + due to induced electromigration

Flow through negatively charged nanopores separates Li + and K + with selectivities of up to 70 and Li + passages from 20% to above 100%. Remarkably, both the Li + /K + selectivity and Li + passage initially increase with flow rate, breaking the permeability/selectivity trade-off. Modelling demonstrates that flow through the membranes creates electric fields that retard transport of cations. Selectivity increases with flow rate because the K + electromigration velocity exceeds its convective velocity, but for Li + electromigration is weaker than convection. Here, modelling also shows the importance of controlling concentration polarization. With further work, related separations might provide highly pure Li salts for battery manufacturing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Search for Associated Production of a Higgs Boson and Two Vector Bosons via Vector-Boson Scattering at s = 13 TeV

A search for Higgs boson ( H ) production in association with two vector bosons ( V = W , Z ) via vector-boson scattering (VBS) is presented using proton-proton collision data collected at s = 13 TeV by the CMS experiment, corresponding to an integrated luminosity of 138 fb - 1 . Events containing two forward jets consistent with VBS, a large-radius jet from the decay of a boosted H to a pair of b quarks, and zero, one, or two charged leptons coming from V decays are selected. The process is excluded at 95% confidence level for observed (expected) values of the V V H H coupling modifier κ 2 V outside the interval 0.40 < κ 2 V < 1.60 ( 0.34 < κ 2 V < 1.66 ), assuming standard model values for all other couplings, thus establishing a novel probe of the V V H H interaction. Constraints are also set on the individual κ 2 W and κ 2 Z coupling modifiers and on the allowed region in the κ 2 W - κ 2 Z plane.

Hayrapetyan, Aram [Yerevan Phys. Inst.]↗

DOE OSTI2024

Electronic structure, self-doping, and superconducting instability in the alternating single-layer trilayer stacking nickelates La 3 ⁢Ni 2 ⁢O 7

Motivated by the recently proposed alternating single-layer trilayer stacking structure for the nickelate La 3 ⁢Ni 2 ⁢O 7 , we comprehensively study this system using ab initio and random-phase approximation techniques. Here, our analysis unveils similarities between this novel La 3⁢ Ni 2 ⁢O 7 structure and other Ruddlesden-Popper nickelate superconductors, such as a similar charge-transfer gap value and orbital-selective behavior of the eg orbitals. Pressure primarily increases the bandwidths of the Ni e g bands, suggesting an enhancement of the itinerant properties of those e g states. By changing the cell volume ratio V/V 0 from 0.9 to 1.10, we found that the bilayer structure in La 3 ⁢Ni 2 ⁢O 7 always has lower energy than the single-layer trilayer stacking La 3 ⁢Ni 2 ⁢O 7 . In addition, we observe a “self-doping” effect (compared to the average 1.5 electrons per eg orbital per site of the entire structure) from the trilayer to the single-layer sublattices and this effect will be enhanced by overall electron doping. Moreover, we find a leading d x 2 -y 2 -wave pairing state that is restricted to the single layer. Because the effective coupling between the single layers is very weak, due to the nonsuperconducting trilayer in-between, this suggests that the superconducting transition temperature T c in this structure should be much lower than in the bilayer structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

In-situ thermodynamics measurements at metal oxides-solution interfaces using Flow Adsorption Microcalorimetry.

Mineral-fluid interfaces are the principal sites of geochemical processes near Earth’s surface, hosting chemical reactions that play a fundamental role in (bio)geochemical cycles and in the fate and transport of anthropogenic contaminants, and that effectively control the compositions of soil and water environments. These complex interfaces are critical for our energy and environmental future. The mineral-fluid interface has been studied in an unprecedented level of detail with both experimental and computational approaches, separately and in combination. However, conspicuously missing from studies of the mineral-fluid interface are direct measurements of the energies of ion sorption and exchange. The literature on energetics and enthalpies of exchange, adsorption, dissolution, precipitation, and surface protonation reactions, especially those directly supported by experimental data, remains scarce despite their fundamental nature. The overarching goal of this project is to complete a systematic study of the thermodynamics properties of interfacial reactions at four MO surfaces (Rutile (α-TiO2), Quartz (SiO2), boehmite (γ-AlOOH) and goethite (α-FeOOH)) through the application and construction of novel flow adsorption microcalorimetry techniques and instrumentations. These unique and specialized microcalorimeters will operate at various temperatures and solution chemical compositions allowing for in-situ measurements across metal oxides and ligands of various characteristics. The overall research goal will be accomplished by completing the following three specific objectives (O): O1) Determine the energetics of surface protonation and deprotonation, ion exchange and ligand sorption reactions; O2) Investigate the surface charge thermodynamic properties under a range of temperature and solution chemical compositions; and O3) Develop predictive trends of the interplay between MO structure, surface coverage and surface reactivity. In addition to key thermodynamics parameters, calorimetric measurements provide a wealth of mechanistic information about reactions energetics and kinetics, surface charge characteristics, and structure-reactivity or selectivity relationships, all obtained in-situ and in real-time. This report includes science highlights from various projects completed over the performance period of the project. Also listed are dissemination opportunities, people supported on the grant and the impact on available physical resources and the discipline as a whole.

58 GEOSCIENCES↗

NASA NTRS1994

Battery study for the Mars Environmental Survey (MESUR) Pathfinder

Viewgraphs on the battery study for the Mars Environmental Survey (MESUR) Pathfinder are presented. Topics covered include: MESUR pathfinder introduction; power subsystem concept; battery technology selection; mission battery performance; cell/battery baseline design; charge methodology; and proposed testing.

Dawson, Stephen F.↗

NASA NTRS1997

Force Balance and Substorm Effects in the Magnetotail

A model of the quiet time middle magnetotail is developed using a consistent orbit tracing technique. The momentum equation is used to calculate geocentric solar magnetospheric components of the particle and electromagnetic forces throughout the current sheet. Ions generate the dominant x and z force components. Electron and ion forces almost cancel in the y direction because the two species drift earthward at comparable speeds. The force viewpoint is applied to a study of some substorm processes. Generation of the rapid flows seen during substorm injection and bursty bulk flow events implies substantial force imbalances. The formation of a substorm diversion loop is one cause of changes in the magnetic field and therefore in the electromagnetic force. It is found that larger forces are produced when the cross-tail current is diverted to the ionosphere than would be produced if the entire tail current system simply decreased. Plasma is accelerated while the forces are unbalanced resulting in field lines within a diversion loop becoming more dipolar. Field lines become more stretched and the plasma sheet becomes thinner outside a diversion loop. Mechanisms that require thin current sheets to produce current disruption then can create additional diversion loops in the newly thinned regions. This process may be important during multiple expansion substorms and in differentiating pseudoexpansions from full substorms. It is found that the tail field model used here can be generated by a variety of particle distribution functions. However, for a given energy distribution the mixture of particle mirror or reflection points is constrained by the consistency requirement. The study of uniqueness also leads to the development of a technique to select guiding center electrons that will produce charge neutrality all along a flux tube containing nonguiding center ions without the imposition of a parallel electric field.

Kaufmann, Richard L.↗

NASA NTRS1998

An Adaptable Power System with Software Control Algorithm

A low cost, flexible and modular spacecraft power system design was developed in response to a call for an architecture that could accommodate multiple missions in the small to medium load range. Three upcoming satellites will use this design, with one launch date in 1999 and two in the year 2000. The design consists of modular hardware that can be scaled up or down, without additional cost, to suit missions in the 200 to 600 Watt orbital average load range. The design will be applied to satellite orbits that are circular, polar elliptical and a libration point orbit. Mission unique adaptations are accomplished in software and firmware. In designing this advanced, adaptable power system, the major goals were reduction in weight volume and cost. This power system design represents reductions in weight of 78 percent, volume of 86 percent and cost of 65 percent from previous comparable systems. The efforts to miniaturize the electronics without sacrificing performance has created streamlined power electronics with control functions residing in the system microprocessor. The power system design can handle any battery size up to 50 Amp-hour and any battery technology. The three current implementations will use both nickel cadmium and nickel hydrogen batteries ranging in size from 21 to 50 Amp-hours. Multiple batteries can be used by adding another battery module. Any solar cell technology can be used and various array layouts can be incorporated with no change in Power System Electronics (PSE) hardware. Other features of the design are the standardized interfaces between cards and subsystems and immunity to radiation effects up to 30 krad Total Ionizing Dose (TID) and 35 Mev/cm(exp 2)-kg for Single Event Effects (SEE). The control algorithm for the power system resides in a radiation-hardened microprocessor. A table driven software design allows for flexibility in mission specific requirements. By storing critical power system constants in memory, modifying the system code for other programs is simple. These constants can be altered also by ground command, or in response to an anomolous event. All critical power system functions have backup hardware functions to prevent a software or computer glitch from propagating. A number of battery charge control schemes can be implemented by selecting the proper control terms in the code. The architecture allows the design engineer to tune the system response to various system components and anticipated load profiles without costly alterations. A design trade was made with the size, weight and power dissipation of the electronics versus the performance of the power bus to load variations. Linear, fine control is maintained with a streamlined electronics design. This paper describes the hardware design as well as the software control algorithm. The challenges of closing the system control loop digitally is discussed. Control loop margin and power system performance is presented. Lab measurements are shown and compared to the system response of a hardware model running actual flight software.

Castell, Karen↗

NASA NTRS2001

Molecular Dynamics Studies of Structure and Functions of Water-Membrane Interfaces

A large number of essential cellular processes occur at the interfaces between water and membranes. The selectivity and dynamics of these processes are largely determined by the structural and electrical properties of the water-membrane interface. We investigate these properties by the molecular dynamics method. Over the time scales of the simulations, the membrane undergoes fluctuations described by the capillary wave model. These fluctuations produce occasional thinning defects in the membrane which provide effective pathways for passive transport of ions and small molecules across the membrane. Ions moving through the membrane markedly disrupt its structure and allow for significant water penetration into the membrane interior. Selectivity of transport, with respect to ionic charge, is determined by the interfacial electrostatic potential. Many small molecules. of potential significance in catalysis, bioenergetics and pharmacology, are shown to bind to the interface. The energetics and dynamics of this process will be discussed.

Pohorille, Andrew↗

NASA NTRS1995

Electrochromatographic separation of proteins

We have developed a modified electrochromatography system which minimizes Joule heating at electric field strengths up to 125 V/cm. A non-linear equilibrium model is described which incorporates electrophoretic mobility, hydrodynamic flow velocity, and an electrically induced concentration polarization at the surface of the stationary phase. This model is able to provide useful estimates of protein retention time and velocity in a column packed with Sephadex gel and subjected to an electric field. A correlation of electrophoretic mobility of peptide and proteins with respect to their charge, molecular mass, and asymmetry enables the selection of solute target molecules for electrochromatographic separations. Good separation of protein mixtures have been obtained.

NASA Discipline Life Support Systems↗

NASA NTRS1982

Design practices for controlling spacecraft charging interactions

A design guidelines handbook prepared to provide criteria for assessing and minimizing spacecraft charging interactions is described. An evaluation philosophy of analyzing specific satellite designs in a substorm environment specification with NASCAP is proposed. Criteria for possible discharges are given and a technique for computing the discharge transients is outlined. The charging of a three axis stabilized satellite is examined to illustrate the philosophy. Possible discharge locations are found and transients computed. The effect of changing selected surface coatings is evaluated and found to substantially reduce charging levels.

Stevens, N. J.↗

DOE OSTI2022

Ion Separations Based on Spontaneously Arising Streaming Potentials in Rotating Isoporous Membranes

Highly selective ion separations are vital for producing pure salts, and membrane-based separations are promising alternatives to conventional ion-separation techniques. Our previous work demonstrated that simple pressure-driven flow through negatively charged isoporous membranes can separate Li+ and K+ with selectivities as high as 70 in dilute solutions. The separation mechanism relies on spontaneously arising streaming potentials that induce electromigration, which opposes advection and separates cations based on differences in their electrophoretic mobilities. Although the separation technique is simple, this work shows that high selectivities are possible only with careful consideration of experimental conditions including transmembrane pressure, solution ionic strength, the K+/Li+ ratio in the feed, and the extent of concentration polarization. Separations conducted with a rotating membrane show Li+/K+ selectivities as high as 150 with a 1000 rpm membrane rotation rate, but the selectivity decreases to 1.3 at 95 rpm. These results demonstrate the benefits and necessity of quantitative control of concentration polarization in highly selective separations. Increases in solution ionic strength or the K+/Li+ feed ratio can also decrease selectivities more than an order of magnitude.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Metadynamics investigation of lanthanide solvation free energy landscapes and insights into separations energetics

Lanthanide ion solvation chemistry in nonaqueous phases is key to understanding and developing effective separation processes for these critical materials. Due to the complexity and inherent disorder of the solution phase, a comprehensive picture of the solvated metal ion is often difficult to generate solely from conventional spectroscopic approaches and electronic structure calculations, particularly in the extractant phase. In this work, we use classical molecular dynamics (MD) simulation with an advanced sampling technique, metadynamics, supplemented by experimental spectroscopy and speciation analysis, to measure lanthanide solvation free energy landscapes. We define coordination-based collective variables to probe the entire range of solvation configurations in the organic phase of lanthanum (La), europium (Eu), and lutetium (Lu) nitrate salts bound with a commonly used extractant, N,N′-dimethyl, N,N′-dioctylhexylethoxymalonamide (DMDOHEMA). The known lanthanide extraction trend of La ≈ Eu > Lu is readily explained by the measured free energy surfaces, which show consistent DMDOHEMA coordination from La to Eu, followed by loss of DMDOHEMA coordination from Eu to Lu. These simulations suggest how ligand crowding at the metal center can control selectivity, in this case resulting in the opposite extraction trend as observed with other conventional extractants, where the enthalpic contribution from increasing lanthanide charge density across the series dominates the extraction energetics. We also find that the presence of inner-sphere water, verified by time-resolved fluorescence, diversifies the accessible solvation structures. As a result, understanding solvation requires consideration of an entire thermodynamic ensemble, rather than the single dominant lowest-energy structure, as is often considered out of necessity in interpretation of spectroscopic data or in electronic structure-based ligand design approaches. In general, we demonstrate how metadynamics uniquely enables investigation of complex, multidimensional solvation energetic landscapes, and how it can explain selectivity trends where extraction is controlled by more complex mechanisms than simple charge density-based selectivity.

Wang, Xiaoyu↗

NASA NTRS2013

Galactic Cosmic Ray Event-Based Risk Model (GERM) Code

This software describes the transport and energy deposition of the passage of galactic cosmic rays in astronaut tissues during space travel, or heavy ion beams in patients in cancer therapy. Space radiation risk is a probability distribution, and time-dependent biological events must be accounted for physical description of space radiation transport in tissues and cells. A stochastic model can calculate the probability density directly without unverified assumptions about shape of probability density function. The prior art of transport codes calculates the average flux and dose of particles behind spacecraft and tissue shielding. Because of the signaling times for activation and relaxation in the cell and tissue, transport code must describe temporal and microspatial density of functions to correlate DNA and oxidative damage with non-targeted effects of signals, bystander, etc. These are absolutely ignored or impossible in the prior art. The GERM code provides scientists data interpretation of experiments; modeling of beam line, shielding of target samples, and sample holders; and estimation of basic physical and biological outputs of their experiments. For mono-energetic ion beams, basic physical and biological properties are calculated for a selected ion type, such as kinetic energy, mass, charge number, absorbed dose, or fluence. Evaluated quantities are linear energy transfer (LET), range (R), absorption and fragmentation cross-sections, and the probability of nuclear interactions after 1 or 5 cm of water equivalent material. In addition, a set of biophysical properties is evaluated, such as the Poisson distribution for a specified cellular area, cell survival curves, and DNA damage yields per cell. Also, the GERM code calculates the radiation transport of the beam line for either a fixed number of user-specified depths or at multiple positions along the Bragg curve of the particle in a selected material. The GERM code makes the numerical estimates of basic physical and biophysical quantities of high-energy protons and heavy ions that have been studied at the NASA Space Radiation Laboratory (NSRL) for the purpose of simulating space radiation biological effects. In the first option, properties of monoenergetic beams are treated. In the second option, the transport of beams in different materials is treated. Similar biophysical properties as in the first option are evaluated for the primary ion and its secondary particles. Additional properties related to the nuclear fragmentation of the beam are evaluated. The GERM code is a computationally efficient Monte-Carlo heavy-ion-beam model. It includes accurate models of LET, range, residual energy, and straggling, and the quantum multiple scattering fragmentation (QMSGRG) nuclear database.

Cucinotta, Francis A.↗

NASA NTRS1979

Calculation of total cross sections for charge exchange in molecular collisions

Areas of investigation summarized include nitrogen ion-nitrogen molecule collisions; molecular collisions with surfaces; molecular identification from analysis of cracking patterns of selected gases; computer modelling of a quadrupole mass spectrometer; study of space charge in a quadrupole; transmission of the 127 deg cylindrical electrostatic analyzer; and mass spectrometer data deconvolution.

Ioup, J.↗

NASA NTRS1976

The 2.5 kW advanced technology ion thruster

A representative thruster was extensively documented with respect to performance parameters and characteristics at selected ion beam currents in the 0.5 to 2.75 A range, including measurements of thrust losses resulting from doubly-charged ions and ion beam divergence. Corrected total efficiency was shown to be relatively insensitive to operating parameter selection at any given power level. Factors affecting doubly-charged ionization were studied and it was found that the fraction of doubly-charged ions is directly proportional to the discharge chamber propellant utilization. The parameter that most affects this proportionality is the accel aperture diameter (which controls neutral atom loss). Thruster-power conditioner interactions were studied with the result that previous power supply specifications remain satisfactory. Options for reducing the number of power supplies required were demonstrated to be feasible. Gimbal actuator designs were studied with the goal of selecting a particular approach for design and development. The conclusion drawn was that optimum gimbal actuator design depends heavily on the thruster application and consequently the effort was concluded by developing a computer program to aid in specifying the gimbal requirements for the thrust vectoring required in a specific application.

Poeschel, R. L.↗

DOE OSTI2025

Charged-hadron and identified-hadron (𝐾$^{0}_{𝑆}$, Λ, $Ξ$ − ) yield measurements in photonuclear Pb + Pb and 𝑝 + Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV with ATLAS

This paper presents the measurement of charged-hadron and identified-hadron (𝐾$^{0}_{𝑆}$, Λ, $Ξ$ − ) yields in photonuclear collisions using 1.7nb −1 of $\sqrt{s_{NN}}$ = 5.02 TeV Pb + Pb data collected in 2018 with the ATLAS detector at the Large Hadron Collider. Candidate photonuclear events are selected using a combination of tracking and calorimeter information, including the zero-degree calorimeter. The yields as a function of transverse momentum and rapidity are measured in these photonuclear collisions as a function of charged-particle multiplicity. These photonuclear results are compared with 0.1 nb −1 of $\sqrt{s_{NN}}$ = 5.02 TeV p + Pb data collected in 2016 by ATLAS using similar charged-particle multiplicity selections. These photonuclear measurements shed light on potential quark-gluon plasma formation in photonuclear collisions via observables sensitive to radial flow, enhanced baryon-to-meson ratios, and strangeness enhancement. The results are also compared with the Monte Carlo generator and hydrodynamic calculations to test whether such photonuclear collisions may produce small droplets of quark-gluon plasma that flow collectively.

H & He induced nuclear reactions↗