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DOE OSTI2023

CompLaB v1.0: a scalable pore-scale model for flow, biogeochemistry, microbial metabolism, and biofilm dynamics

Abstract. Microbial activity and chemical reactions in porous media depend on the local conditions at the pore scale and can involve complex feedback with fluid flow and mass transport. We present a modeling framework that quantitatively accounts for the interactions between the bio(geo)chemical and physical processes and that can integrate genome-scale microbial metabolic information into a dynamically changing, spatially explicit representation of environmental conditions. The model couples a lattice Boltzmann implementation of Navier–Stokes (flow) and advection–diffusion-reaction (mass conservation) equations. Reaction formulations can include both kinetic rate expressions and flux balance analysis, thereby integrating reactive transport modeling and systems biology. We also show that the use of surrogate models such as neural network representations of in silico cell models can speed up computations significantly, facilitating applications to complex environmental systems. Parallelization enables simulations that resolve heterogeneity at multiple scales, and a cellular automaton module provides additional capabilities to simulate biofilm dynamics. The code thus constitutes a platform suitable for a range of environmental, engineering and – potentially – medical applications, in particular ones that involve the simulation of microbial dynamics.

58 GEOSCIENCES↗

NASA NTRS1997

Quantitative Measurement of Oxygen in Microgravity Combustion

A low-gravity environment, in space or in ground-based facilities such as drop towers, provides a unique setting for studying combustion mechanisms. Understanding the physical phenomena controlling the ignition and spread of flames in microgravity has importance for space safety as well as for better characterization of dynamical and chemical combustion processes which are normally masked by buoyancy and other gravity-related effects. Due to restrictions associated with performing measurements in reduced gravity, diagnostic methods which have been applied to microgravity combustion studies have generally been limited to capture of flame emissions on film or video, laser Schlieren imaging and (intrusive) temperature measurements using thermocouples. Given the development of detailed theoretical models, more sophisticated diagnostic methods are needed to provide the kind of quantitative data necessary to characterize the properties of microgravity combustion processes as well as provide accurate feedback to improve the predictive capabilities of the models. When the demands of space flight are considered, the need for improved diagnostic systems which are rugged, compact, reliable, and operate at low power becomes apparent. The objective of this research is twofold. First, we want to develop a better understanding of the relative roles of diffusion and reaction of oxygen in microgravity combustion. As the primary oxidizer species, oxygen plays a major role in controlling the observed properties of flames, including flame front speed (in solid or liquid flames), extinguishment characteristics, flame size and flame temperature. The second objective is to develop better diagnostics based on diode laser absorption which can be of real value in both microgravity combustion research and as a sensor on-board Spacelab as either an air quality monitor or as part of a fire detection system. In our prior microgravity work, an eight line-of-sight fiber optic system measured water vapor mole fractions in the NASA Lewis 2.2-sec Drop Tower. In that system, the laser and all electronics resided at the top of the drop tower and was connected via a fiber optic cable to the rig, on which a 'pitch and catch' set of fiber collimating lenses were used to transmit the laser beam across a jet diffusion flame. This system required eight independent detection/demodulation units and had poor spatial resolution. This research builds on this earlier work, resulting in an improved capability for quantitative, nonintrusive measurement of major combustion species. A vertical cavity surface-emitting diode laser (VCSEL) and a continuous spatial scanning method permit the measurement of temporal and spatial profiles of the concentrations and temperatures of molecular oxygen. High detection sensitivity is achieved with wavelength modulation spectroscopy (WMS). One-g experiments are performed using a slot diffusion flame. Microgravity measurements on a solid fuel (cellulose sheet) system are planned for the NASA Lewis 2.2-second Drop Tower Facility.

Silver, Joel A.↗

NASA NTRS2008

Analysis of Thermal and Reaction Times for Hydrogen Reduction of Lunar Regolith

System analysis of oxygen production by hydrogen reduction of lunar regolith has shown the importance of the relative time scales for regolith heating and chemical reaction to overall performance. These values determine the sizing and power requirements of the system and also impact the number and operational phasing of reaction chambers. In this paper, a Nusselt number correlation analysis is performed to determine the heat transfer rates and regolith heat up times in a fluidized bed reactor heated by a central heating element (e.g., a resistively heated rod, or a solar concentrator heat pipe). A coupled chemical and transport model has also been developed for the chemical reduction of regolith by a continuous flow of hydrogen. The regolith conversion occurs on the surfaces of and within the regolith particles. Several important quantities are identified as a result of the above analyses. Reactor scale parameters include the void fraction (i.e., the fraction of the reactor volume not occupied by the regolith particles) and the residence time of hydrogen in the reactor. Particle scale quantities include the particle Reynolds number, the Archimedes number, and the time needed for hydrogen to diffuse into the pores of the regolith particles. The analysis is used to determine the heat up and reaction times and its application to NASA s oxygen production system modeling tool is noted.

Hegde, U.↗

NASA NTRS2009

Analysis of Thermal and Reaction Times for Hydrogen Reduction of Lunar Regolith

Hegde, U.↗

DOE OSTI2025

Performance of Diffusion Monte Carlo Calculations for Predicting the Relative Energies of Quinoidal and Nonquinoidal Species

Coupled cluster singles and doubles with perturbative triples [CCSD(T)] and single determinant fixed-node diffusion Monte Carlo (SD-DMC) have emerged as two of the most useful methods for providing benchmark reaction and interaction energies of chemical systems without strong static correlation. The errors in DMC energies are dominated by an inexact description of the nodal surfaces for electron exchange. One of the main approaches to addressing the fixed-node error is to use multideterminant (MD) trial wave functions. We consider here the energy differences between pairs of related molecules with aromatic and quinoidal structures as well as between quinoidal isomers. Quinoidal systems tend to have some diradical character, leading one to anticipate that SD-DMC calculations may face challenges in accurately describing their energetics. The MD trial wave functions were generated from the complete active space calculations. A comparison is made with the predictions of well-converged CCSD(T) calculations.

basis sets↗

NASA NTRS2002

Flow/Soot-Formation Interactions in Nonbuoyant Laminar Diffusion Flames

This is the final report of a research program considering interactions between flow and soot properties within laminar diffusion flames. Laminar diffusion flames were considered because they provide model flame systems that are far more tractable for theoretical and experimental studies than more practical turbulent diffusion flames. In particular, understanding the transport and chemical reaction processes of laminar flames is a necessary precursor to understanding these processes in practical turbulent flames and many aspects of laminar diffusion flames have direct relevance to turbulent diffusion flames through application of the widely recognized laminar flamelet concept of turbulent diffusion flames. The investigation was divided into three phases, considering the shapes of nonbuoyant round laminar jet diffusion flames in still air, the shapes of nonbuoyant round laminar jet diffusion flames in coflowing air, and the hydrodynamic suppression of soot formation in laminar diffusion flames.

Dai, Z.↗

DOE OSTI2022

Efficient electrocatalytic conversion of CO 2 to ethanol enabled by imidazolium-functionalized ionomer confined molybdenum phosphide

An effective electrochemical carbon dioxide reduction reaction (eCO 2 RR) requires the discovery of a catalytic system that is highly active and selective for multi-carbon products together with superior CO 2 diffusion at a catalyst layer to minimize the reduction barriers. Here, we found a catalytic system that uses molybdenum phosphide (MoP) nanoparticles covered by imidazolium-functionalized ionomer (Im) that promotes CO 2 diffusion at the catalyst layer toward the catalyst surface, where CO 2 is reduced to ethanol (C 2 H 5 OH). The electrochemical results with the MoP-Im co-catalyst show a C 2 H 5 OH production Faradaic efficiency and a cathodic energy efficiency of 77.4% and 63.3%, respectively, at a potential as low as - 200 mV vs. RHE. The electrochemical experiments along with our physicochemical characterizations indicate that the Im improves CO 2 diffusion and balances water content resulting in a higher CO 2 -to-water ratio at the catalyst layer and fine-tunes the electronic properties of Mo atoms at the MoP surface. Finally, in-situ Raman spectroscopy reveals that a high number of adsorbed *CO intermediates on the surface and a higher binding strength of *CO intermediates on the Mo surface sites in the presence of imidazolium molecules are the main reasons for a superior C-C coupling and thereby the improved C 2 H 5 OH formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

Oxidation of Carbon Fibers in a Cracked Ceramic Matrix Composite Modeled as a Function of Temperature

The oxidation model simulates the oxidation of the reinforcing carbon fibers within a ceramic matrix composite material containing as-fabricated microcracks. The physics-based oxidation model uses theoretically and experimentally determined variables as input for the model. The model simulates the ingress of oxygen through microcracks into a two-dimensional plane within the composite material. Model input includes temperature, oxygen concentration, the reaction rate constant, the diffusion coefficient, and the crack opening width as a function of the mechanical and thermal loads. The model is run in an iterative process for a two-dimensional grid system in which oxygen diffuses through the porous and cracked regions of the material and reacts with carbon in short time steps. The model allows the local oxygen concentrations and carbon volumes from the edge to the interior of the composite to be determined over time. Oxidation damage predicted by the model was compared with that observed from microstructural analysis of experimentally tested composite material to validate the model for two temperatures of interest. When the model is run for low-temperature conditions, the kinetics are reaction controlled. Carbon and oxygen reactions occur relatively slowly. Therefore, oxygen can bypass the carbon near the outer edge and diffuse into the interior so that it saturates the entire composite at relatively high concentrations. The kinetics are limited by the reaction rate between carbon and oxygen. This results in an interior that has high local concentrations of oxygen and a similar amount of consumed carbon throughout the cross section. When the model is run for high-temperature conditions, the kinetics are diffusion controlled. Carbon and oxygen reactions occur very quickly. The carbon consumes oxygen as soon as it is supplied. The kinetics are limited by the relatively slow rate at which oxygen is supplied in comparison to the relatively fast rate at which carbon and oxygen reactions occur. This results in a sharp gradient in oxygen concentration from the edge where it is supplied to the nearest source of carbon, which is where the oxygen is quickly consumed. A moving reaction front is seen in which the outlaying carbon is consumed before the next inner layer of carbon begins to react.

Halbig, Michael C.↗

NASA NTRS1973

Diffusion in a unidirectional filament reinforced metal composite.

A theoretical analysis has been developed to describe composition changes resulting from exposure of a unidirectional filament reinforced metal composite to an elevated temperature environment. The analysis was based on a simple superposition of finite-difference solutions of the diffusion equation, and was applicable to the case for which the filament and matrix metals comprised an isomorphous binary alloy system. The possibility of chemical reaction between filaments and matrix was excluded. Excellent agreement was obtained between calculated concentration profiles and results of quantitative electron microprobe analyses of nickel filament reinforced copper samples.

Herring, H. W.↗

NASA NTRS1994

Escarpment evolution on high-elevation rifted margins: Insights derived from a surface processes model that combines diffusion, advection and reaction

Experiments with a surface processes model of large-scale (1-1000 km) long-term (1-100 m.y.) erosional denudation are used to establish the controls on the evolution of a model escarpment that is related to the rifting of a continent. The mdoel describes changes in topographic form as a result of sumultaneous short- and long-range mass transport representing hillslope (diffusive) processes and fluvial transport (advection), repsectively. Fluvial entrainment is modeled as a first-order kinetic reaction which reflects the erodibility of the substrate, and therefore the fluvial system is not necessarily carrying at capacity. One dimensional and planform models demonstrate that the principal controls on the evolution of an initially steep model escarpment are (1) antecedent topography/drainage; (2) the timesale (or equivalently a length scale) in the fluvial entrainment reaction; (3) the flexural response of the lithosphere to denudation; and (4) the relative efficiencies of the short- and long-range transport processes. When rainfall and substrate lithology are uniform, a significant amount of discharge draining over the escarpment top causes it to degrade. Only when the top of the model escarpment coincides with a drainage divide can escarpment retreat occur for these conditions. An additional requirement for retreat of a model escarpment without decline is a long reaction time scale for fluvial entrainment. This corresponds to a substrate that is hard to detach by flucial erosion, and therefore to fluvial erosion that is not transport limited. Coninuous backtilting of an escarpment due ot flexural isostatic uplift in response to denudational unloading helps maintain the scarp top as a divide. It is essntial if the escarpment gradient is to be preserved during retreat in a uniform lithology. Low flexural rigidieties propote steep and slowly retreating escarpments. For given rainfall and substrate conditions, the morphology of a retraeating model escarpment is determined by the ratio of hte short-range diffusive and long range advective transport efficiencies. A low ration (which is interpreted to correspond to a more humid, temperate climate) produces a convex upper slope, and concave lower slope morphology and only major escarpments are predicted to preserve a high scarp gradient. Lithological contrasts in hte model produce more complex morphologies and predict the formation of scarps crowned by an erosionaly resistant caprock. However, resistant caprocks are not an essential requirement for model scarps to retreat. We conclude that the inferred controls and model behavior are both consistent with the present-day morphology of rifted continental margins and with modern conceptual models of landscape evolution.

Kooi, Henk↗

DOE OSTI2026

Random 3D Interpenetrating Electrode Design for Energy Storage Applications

We introduce the concept of random interpenetrating electrode structures, inspired by spinodal decomposition, as a transformative approach for energy storage applications. While ordered architectures, such as double gyroids and Kelvin cell structures, have long been favored for their structural uniformity and surface area utilization, we demonstrate that random structures offer distinct advantages including shorter diffusion pathways, higher packing density, and enhanced reaction kinetics, particularly at low temperatures. Using a combination of computational and electrochemical analysis, we show that random architecture outperforms their ordered counterparts in scenarios where diffusion dominates. This work represents the first systematic exploration of random structures in energy storage, highlighting their potential to overcome limitations of traditional designs. However, challenges such as structural reproducibility and scalability remain, necessitating further investigation into fabrication techniques and material selection. By establishing a framework to optimize random electrode architectures, we provide critical insights into the interplay between geometry, diffusion, and reaction kinetics. This study not only introduces a new design principle for 3D electrodes but also opens pathways for next-generation energy storage systems that demand both high performance and adaptability to a range of operating conditions.

Materials science↗

NASA NTRS1994

Self-organized spiral and circular waves in premixed gas flames

A diffusive-thermal high Lewis number (Le) gas-phase oscillator has been observed in premixed flames using a lean mixture of butane and oxygen diluted with helium (Le approximately equals 3.0). This reactive-diffusive system exhibits both propagating radial pulsations and rotating spiral waves perhaps analogous to those observed in other excitable media such as the Belousov-Zhabotinsky reaction.

Pearlman, Howard G.↗

NASA NTRS1994

Self-organized Spiral and Circular Waves in Premixed Gas Flames

A diffusive-thermal high Lewis number (Le) gas-phase oscillator has been observed in premixed flames using a lean mixture of butane and oxygen diluted with helium (Le approx. 3.0). This reactive-diffusive system exhibits both propagating radial pulsations and rotating spiral waves perhaps,analogous to those observed in other excitable media such as the Belousov-Zhabotinsky reaction.

Pealman, Howard G.↗

DOE OSTI2021

Tritiated Sulfur Hexafluoride Disposition Strategies

Tritium (T 2 ) is a radioactive isotope of hydrogen that is produced in nuclear fission reactions and is often used in nuclear fusion reactions and accelerator-based applications for medical isotope production. As a hydrogen isotope, tritium can readily bind to hydroxyl radicals (OH), forming tritiated water (HTO or T 2 0), and to carbon atoms. Tritium decays to helium-3 ( 3 He) via beta-decay with max decay energy of 18.6 keV. While it is not an external radiation hazard, it can be an internal radiation hazard if tritium is inhaled, ingested, or absorbed through the skin. In applications where tritium is handled, tritium confinement is performed using different barriers to minimize releases to the environment. For gaseous (elemental), liquid (oxide), and metal (hydride) tritium, process piping and components provide the primary confinement function. Secondary tritium confinement is typically provided by inert (i.e. non-flammable gases such as nitrogen, argon, or helium) gloveboxes which are connected to a tritium stripper system. Primary tritium confinement barriers typically produce low volumes of high tritium concentrations of tritiated methane from carbon in steels or organic materials along with tritiated water/tritium oxide (e.g. HTO) and tritiated ammonia from reactions with oxygen and nitrogen. Tritium escaping primary confinement into secondary confinement atmospheres (e.g. gloveboxes) produce higher volumes of lower activity contamination than found in process piping. Tritium contamination also occurs by leaks or tritium permeation/diffusion through confinement materials. Tritium from inside primary confinement barriers will diffuse or leak out of the primary confinement barrier and usually into the air, if the system is inside an air hood or ventilated hot cell, or into the secondary confinement (e.g. glovebox) atmosphere which is either exhausted or stripped based on the function of the secondary confinement (glovebox) system. Accelerator based processes for medical isotope production represent an atypical tritium contamination challenge. In medical isotope production, deuterium supply gas is ionized and accelerated to a tritium gas target to produce neutrons that are then used to produce the medical isotopes through additional nuclear fission reactions. To create large voltage differentials for accelerator operations, an electrical insulation medium is needed to prevent or rapidly quench electric discharges. A common electrical insulation medium utilized in accelerator applications is sulfur hexafluoride (SF 6 ) gas. SF 6 has a high dielectric strength and allows for the construction of smaller accelerator systems compared to other electrical insulation mediums such as air or dry nitrogen. Due to tritium permeation/diffusion through accelerator process and confinement materials, there is the possibility that tritium can contaminate the electrical insulation medium of the accelerator. Tritium contaminated SF 6 creates a material without any obvious processes for managing the contamination, reuse, or disposal of the used SF 6 . This document will discuss possible management strategies for tritium contaminated SF 6 for accelerator-based processes for Molybdenum-99 (Mo-99) production.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2024

Real-Time Elemental and Isotopic Measurements of Molten Salt Systems through Laser-Induced Breakdown Spectroscopy

Molten salt reactors are an emerging advanced nuclear reactor concept in which the fuel is dissolved into the working fluid in the form of a high-temperature molten salt. The complex, mobile, and corrosive nature of this fluid presents a fundamental challenge for analytical measurements. Tracking species throughout the reactor is important for ensuring proper operation. This article presents laser-induced breakdown spectroscopy (LIBS) used to monitor the elemental composition of a molten salt and corresponding hydrogen isotopic shifts in real-time. A NaNO 3 –KNO 3 eutectic salt was saturated with protium and deuterium gases, then the effluent aerosol stream formed using an argon sparging vessel was monitored with LIBS. This modular LIBS system permitted several spectrometers to be used simultaneously to capture high-resolution isotopic shifts and provide broadband elemental coverage. Further, the results exhibit how LIBS can be used to understand salt–gas chemical and physical interactions such as diffusion. Furthermore, LIBS’ broad elemental coverage can provide greater insight into the chemical reactions within the salt vessel such as the formation of water vapor by monitoring hydrogen and oxygen signatures simultaneously. Ultimately, this study demonstrates the analytical possibilities of LIBS for real-time monitoring of isotopes and elemental composition in molten salt systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Kinetics and Mechanism of Tetravalent Cerium Extraction by Di-2-Ethylhexyl Isobutyramide (DEHiBA)

DEHiBA is a fully-incinerable, CHON extractant with a high selectivity for hexavalent actinides. However, as a recently-developed ligand, much remains unknown about its physical and chemical properties, including its extraction and phase disengagement rates. Here, we present data on the phase transfer kinetics of Ce(IV) extraction and stripping by both DEHiBA and TBP collected using microfluidic devices. Ce(IV) was selected as a surrogate for Pu(IV) and Np(IV) in the initial tests of the microfluidics system prior to testing with the actinides. Pseudo first-order reaction rate constants are determined for both systems, and the corresponding Damköhler numbers (Da) are calculated to establish whether the extraction and stripping processes are kinetically or diffusion controlled. The stoichiometry of the extracted Ce(IV)-DEHiBA complex is determined, and the phase disengagement properties under extraction conditions are assessed using the dimensionless dispersion number. A possible explanation for the favorable extraction of Ce(IV) by DEHiBA, which is known to poorly extract many tetravalent cations, is presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2001

Microgravity Combustion Science and Fluid Physics Experiments and Facilities for the ISS

At the NASA Glenn Research Center, the Microgravity Science Program supports both ground-based and flight experiment research in the disciplines of Combustion Science and Fluid Physics. Combustion Science research includes the areas of gas jet diffusion flames, laminar flames, burning of droplets and misting fuels, solids and materials flammability, fire and fire suppressants, turbulent combustion, reaction kinetics, materials synthesis, and other combustion systems. The Fluid Physics discipline includes the areas of complex fluids (colloids, gels, foams, magneto-rheological fluids, non-Newtonian fluids, suspensions, granular materials), dynamics and instabilities (bubble and drop dynamics, magneto/electrohydrodynamics, electrochemical transport, geophysical flows), interfacial phenomena (wetting, capillarity, contact line hydrodynamics), and multiphase flows and phase changes (boiling and condensation, heat transfer, flow instabilities). A specialized International Space Station (ISS) facility that provides sophisticated research capabilities for these disciplines is the Fluids and Combustion Facility (FCF). The FCF consists of the Combustion Integrated Rack (CIR), the Fluids Integrated Rack (FIR) and the Shared Accommodations Rack and is designed to accomplish a large number of science investigations over the life of the ISS. The modular, multiuser facility is designed to optimize the science return within the available resources of on-orbit power, uplink/downlink capacity, crew time, upmass/downmass, volume, etc. A suite of diagnostics capabilities, with emphasis on optical techniques, will be provided to complement the capabilities of the subsystem multiuser or principal investigator-specific experiment modules. The paper will discuss the systems concept, technical capabilities, functionality, and the initial science investigations in each discipline.

Lauver, Richard W.↗

NASA NTRS2000

Numerical Simulation of a Chemically Reacting Sorbent Bed for LSS Applications

A detailed numerical model of a chemisorption bed has been developed. The model is based on the constant pressure mass transport equation for gaseous flow through a packed bed, and the equation for diffusion and reaction within a spherical particle. Because there is a wealth of data from the NASA and the Navy bodies of literature, the LiOH-H2O-CO2 system is chosen for application of the model and interpretation of results. Prior models of this system from the life support literature are limited. The current model incorporates many of the features of elaborate models developed for investigation of industrial systems or energy applications (e.g., coal, desulphurization): it distinguishes bulk convection and bed dispersion; mass transport to the particle surface, transport within the particle, and reaction. It uses the nonsteady (not pseudo-steady state) form of the equations. The chemistry is modeled as a multi-step, reversible reaction with evolving solid structure. The resulting system of equations is large. The ODEPACK family of solvers is used to integrate the system. Reaction coefficients are determined by experiment. Typical results of the model are illustrated with mission input parameters. Using the model, an explanation is offered for 1) the varied performance results found after pre-breathing (or after simulated pre-breathe conditions), 2) interrupted use and 3) low temperature use. In addition, options for a reusable canister are explored. The computational resource implications of adding energy equations are discussed briefly, as are applicability to other relevant space and undersea systems.

Luna, Bernadette↗