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At least 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Regulatory physiology discipline science plan

The focus of the Regulatory Physiology discipline of the Space Physiology and Countermeasures Program is twofold. First, to determine and study how microgravity and associated factors of space flight affect the regulatory mechanisms by which humans adapt and achieve homeostasis and thereby regulate their ability to respond to internal and external signals; and, second, to study selected physiological systems that have been demonstrated to be influenced by gravity. The Regulatory Physiology discipline, as defined here, is composed of seven subdisciplines: (1) Circadian Rhythms, (2) Endocrinology, (3) Fluid and Electrolyte Regulation, (4) Hematology, (5) Immunology, (6) Metabolism and Nutrition, and (7) Temperature Regulation. The purpose of this Discipline Science Plan is to provide a conceptual strategy for NASA's Life Sciences Division research and development activities in the area of regulatory physiology. It covers the research areas critical to NASA's programmatic requirements for the Extended-Duration Orbiter, Space Station Freedom, and exploration mission science activities. These science activities include ground-based and flight; basic, applied, and operational; and animal and human research and development. This document summarizes the current status of the program, outlines available knowledge, establishes goals and objectives, identifies science priorities, and defines critical questions in regulatory physiology. It contains a general plan that will be used by both NASA Headquarters Program Offices and the field centers to review and plan basic, applied, and operational intramural and extramural research and development activities in this area.

Source record↗
NASA NTRS1994

Use of rotation to suppress thermosolutal convection in directionally solidified binary alloys

Effects of rotation on onset of convection during plane-front directional solidification of Pb-Sn and the pseudobinary system mercury cadmium telluride (Hg(1-x)Cd(x)Te), and on dendritic solidification of Pb-Sn have been studied by means of linear stability analysis. Incorporating Coriolis and centrifugal accelerations into the momentum equation of Coriell et al., we find that under realistic processing conditions, a large degree of stabilization can be achieved using modest rotation rates for both Pb-Sn and mercury cadmium telluride. At a growth velocity of 5 micron/sec and nominal liquid-side temperature gradient of 200 K/cm in Pb-Sn, rotation at 500 rpm results in a hundredfold increase in the critical Sn concentration. Large increases in the maximum allowable growth velocity at fixed melt composition are also attainable with modest rotation rates. The effect is amplified under conditions of reduced gravitational acceleration. For Hg(1-x)Cd(x)Te, we have also studied the nonrotating case. The key differences are due to the existence of a composition range for Hg(1-x)Cd(x)Te in which the melt density has a local maximum as a function of temperature. When the melt solidifies by cooling from below, the liquid density may initially increase with distance above the interface, before ultimately decreasing as the melt temperature increases above the value at which the local density maximum occurs. In contrast to the Pb-Sn case where density depends monotonically on temperature and composition, for Hg(1-x)Cd(x)Te there exists a critical value of the growth velocity above which plane-front solidification is unstable for all bulk CdTe mole fractions. Again, rotation leads to significant inhibition of onset. We identify the predicted stabilization with the Taylor-Proudman mechanism by which rotation inhibits thermal convection in a single-component fluid heated from below. In a binary liquid undergoing solidification, rotation inhibits the onset of buoyancy-driven convection, and has no effect on the short-wavelength morphological instability. At large growth velocities, the plane-front interface between liquid and solid becomes unstable with respect to a morphological instability and solidification occurs dendritically, with a mushy zone of dendrites and interdendritic fluid separating the solid from the melt. For the Pb-Sn system, rotation substantially suppresses the onset of convection in the mushy zone and in the overlying liquid, holding open the promise that rotation can suppress freckling and other macrosegregation defects.

Pearlstein, Arne J.↗
NASA NTRS1999

X-33 Aerodynamic and Aeroheating Computations for Wind Tunnel and Flight Conditions

This report provides an overview of hypersonic Computational Fluid Dynamics research conducted at the NASA Langley Research Center to support the Phase II development of the X-33 vehicle. The X-33, which is being developed by Lockheed-Martin in partnership with NASA, is an experimental Single-Stage-to-Orbit demonstrator that is intended to validate critical technologies for a full-scale Reusable Launch Vehicle. As part of the development of the X-33, CFD codes have been used to predict the aerodynamic and aeroheating characteristics of the vehicle. Laminar and turbulent predictions were generated for the X 33 vehicle using two finite- volume, Navier-Stokes solvers. Inviscid solutions were also generated with an Euler code. Computations were performed for Mach numbers of 4.0 to 10.0 at angles-of-attack from 10 deg to 48 deg with body flap deflections of 0, 10 and 20 deg. Comparisons between predictions and wind tunnel aerodynamic and aeroheating data are presented in this paper. Aeroheating and aerodynamic predictions for flight conditions are also presented.

Hollis, Brian R.↗
NASA NTRS2018

Estimation of Heatshield Mass Loss for Mars 2020 Entry Vehicle

The Mars2020 entry vehicle is currently being developed by NASA to safely land its next rover on the Martian surface in 2021. During entry, the vehicle will be protected from aerothermal environments using a PICA (Phenolic Impregnated Carbon Ablator)-tiled heatshield. PICA loses mass through surface recession and in-depth pyrolysis as it is heated. Pre-flight knowledge of heatshield mass loss is required for vehicle balancing during critical mission events. This study attempts to predict the total mass loss experienced by the Mars2020's heatshield during its entry. A grid was created over the half of the heatshield which generated 108 points across a total of 9 spokes. Aero-thermal environments were provided from CFD (Computational Fluid Dynamics) calculations that considered a baselined trajectory. The TPS (Thermal Protection System) stack was a build-up of composite, aluminum, composite, an HT-424 bond, followed by PICA. The FIAT (Fully Implicit Ablation, Thermal-response) 1-D analysis utilized this TPS stack and the CFD environments and was run at each grid point giving mass flux information from the point of atmospheric entry until parachute deployment. The mass flux due to recession and pyrolysis gas was summed and integrated first through time and then across the half heatshield using a polar integration tool. The mass loss results were mirrored to the other half of the heatshield to calculate total mass loss throughout the entry phase of flight. This total mass loss value and its distribution was used by entry vehicle designers to account for CG (Center of Gravity) offset during parachute descent when the heatshield is no longer losing significant mass.

PICA↗
DOE OSTI2025

Design and Production for Maximum Structural Efficiency With Respect to Fiber Orientation With Increased Understanding of Hybrid Fiber Flow Behavior

Discontinuous fiber-reinforced thermoplastic composites have gained considerable attention in automotive, aerospace, and other industries, due to their high-rate of production combined with their ability to attain complex and intricate shapes. Among other high-rate thermoplastic manufacturing processes, injection-molding is one of the most common manufacturing methods due to fast production and high surface finishing of complex geometries. Fiber orientation in discontinuous fiber composites plays a pivotal role in determining the mechanical, electrical, and thermomechanical properties, underscoring the necessity to comprehend fiber orientation in injection molded parts. Among different fiber types, glass and carbon fibers are most common in the composite industries. The recent trend of hybrid composites comprising both glass fiber (GF) and carbon fiber (CF) is also gaining importance in the automotive industry. Hybrid fiber options allow designers to optimize the balance between glass and carbon fibers by leveraging the high durability and low cost of GF while the strength and lightweight properties of CF. Consequently, comparing the fiber oriented distribution (FOD) of injection molded composites containing GF, CF, and a hybrid of GF/CF is critical to investigating the local mechanical properties of intricate structures for high-end applications. In Phase I of this project, FOD in injection-molded panels with respect to distance from the gate was analyzed using X-ray computed tomography (X-CT) for GF, CF, and hybrid CF/GF (CGF) reinforced nylon 66. To understand the reason behind the FOD with different fiber types, computational fluid dynamics (CFD) and rheology were performed. Samples were extracted at three locations: near the gate, center, and opposite end. Thickness of the layers of typical skin-shell-core type FOD varies with fiber type and location. GF achieved flow direction alignment (in shell) earlier than viscous CF and CGF near the gate, whereas CF showed the highest flow-direction alignment at the center due to shear induced orientation. At the opposite end, GF experienced more backflow than others indicating faster mold filling owing to its lower viscosity. Hybrid CGF exhibited GF-dominated center and CF-dominated end region. The numerical model used to obtain FOD and rheological predictions for the CF and GF composites served to corroborate the trends observed in the experimental trials. The FOD responses across fiber types and location were reflected in their longitudinal and transverse properties. Only GF showed higher longitudinal modulus over transverse modulus near the gate attributed to rapid alignment, whereas CF and CGF exhibited opposite trend. However, fountain flow enhanced the longitudinal modulus over transverse modulus with the distance for all, particularly for CF. This study offers insights into mold filling behavior of different fibers which are critical in optimizing injection molding conditions for tailored final properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Gas-Liquid Flow Modeling for Renewable Fuels Production

Aerobic/anaerobic and gas fermentation pathways have emerged as promising new technologies for the generation of renewable fuels/chemicals from biomass derived sugars, and mixtures of greenhouse/energy rich gas streams (CO2/CH4/H2/CO) via microbial action. Example pathways include sugars-to-ethanol conversion, biomethanation (CO2/H2 to CH4), biogas upgrading, CO fermentation and wet-waste conversion. Gas and liquid phase transport, mass-transfer, and mixing physics at large length scales can significantly affect microbial conversion rates, particularly when the microbial reaction requires a narrow set of conditions. These phenomena are difficult to study in small-scale bench-top reactors that are typically well-mixed. Predictive computational fluid dynamics (CFD) based simulations can therefore aid in the scale-up, design and optimization of these reactors. This work presents multiphase Euler-Euler CFD simulations of at-scale (~500 m3) bioreactors. Our mathematical model treats the gas and liquid as interpenetrating phases. This approach reduces the computational complexity of tracking individual gas bubbles that are several orders of magnitude smaller than reactor dimensions. We solve the Reynolds averaged Navier-Stokes (RANS) multiphase equations that account for phase and chemical species transport, interphase mass and momentum transfer and uses a phenomenological model for gas uptake by microbes. We use a customized solver derived from open-source CFD toolbox, OpenFOAM [1], to perform these simulations, which has been validated against small-scale reactors in our previous work [2]. There is currently a knowledge-gap regarding bubble-size distributions when using gas mixtures with vastly different properties, which can have a significant impact overall mass-transfer. For example, hydrogen bubbles are more buoyant compared to other relatively heavier gases (CO2/CH4/CO), resulting in a large distribution of residence times and bubble sizes. This work therefore develops a deeper understanding of bubble dynamics and interphase mass transfer in such heterogenous gas mixtures through well-resolved computational models. We use a population balance model (PBM) for bubble-size-distribution modeling that is validated against small-scale experiments in our solver with an uncertainty quantification study for bubble coalescence and break-up model parameters. Results pertaining to multiple simulations of gas-fermentation reactors are presented where gas mixtures with varying compositions of CO2/CH4/CO/H2 are imposed at the sparger boundaries. The spatio-temporal variations in bubble-size distribution and mass transfer coefficient are analyzed for varying superficial velocities and gas-compositions for varying sizes of bubble-column and airlift reactors. This work will also examine the performance of different reactor designs, viz. bubble column reactor, airlift reactor with an internal draft tube, and a stirred-tank reactor with Rushton impellers. Reactor mass-transfer coefficient, gas hold-up, and dissolved gas distribution are critically analyzed among reactors, and sensitivity studies pertaining to gas flow rates and reactor geometry will be presented. [1] Weller, H., Tabor, G., Jasak, H. and Fureby, C., A tensorial approach to computational continuum mechanics using object-oriented techniques, Computers in physics, 12, 6, 620--631, 1998. [2] Rahimi, M., Sitaraman, H., Humbird, D. and Stickel, J., Computational fluid dynamics study of full-scale aerobic bioreactors: Evaluation of gas-liquid mass transfer, oxygen uptake, and dynamic oxygen distribution, Chemical Engineering Research and Design, 139: 283-295.

BIOMASS FUELS↗
DOE OSTI2023

Relaxing Wrinkles in Jammed Interfacial Assemblies

Abstract Dynamic covalent bonding has emerged as a mean by which stresses in a network can be relaxed. Here, the strength of the bonding of ligands to nanoparticles at the interface between two immiscible liquids affect the same results in jammed assemblies of nanoparticle surfactants. Beyond a critical degree of overcrowding induced by the compression of jammed interfacial assemblies, the bonding of ligands to nanoparticles (NPs) can be broken, resulting in a desorption of the NPs from the interface. This reduces the areal density of nanoparticle surfactants at the interface, allowing the assemblies to relax, not to a fluid state but rather another jammed state. The relaxation of the wrinkles caused by the compression reflects the tendency of these assemblies to eliminate areas of high curvature, favoring a more planar geometry. This enabled the generation of giant vesicular and multivesicular structures from these assemblies.

Xie, Ganhua↗
DOE OSTI2023

Relaxing Wrinkles in Jammed Interfacial Assemblies

Dynamic covalent bonding has emerged as a mean by which stresses in a network can be relaxed. Here, the strength of the bonding of ligands to nanoparticles at the interface between two immiscible liquids affect the same results in jammed assemblies of nanoparticle surfactants. Beyond a critical degree of overcrowding induced by the compression of jammed interfacial assemblies, the bonding of ligands to nanoparticles (NPs) can be broken, resulting in a desorption of the NPs from the interface. This reduces the areal density of nanoparticle surfactants at the interface, allowing the assemblies to relax, not to a fluid state but rather another jammed state. The relaxation of the wrinkles caused by the compression reflects the tendency of these assemblies to eliminate areas of high curvature, favoring a more planar geometry. Importantly, this enabled the generation of giant vesicular and multivesicular structures from these assemblies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Simulation of Methane Oxycombustion in Supercritical Carbon Dioxide

The Allam-Fetvedt Cycle (AFC) offers the potential for electricity generation with minimal or even negative carbon emissions by using oxycombustion in supercritical carbon dioxide (sCO2). Because of the extreme high temperatures and pressures encountered in these systems, simulation of oxycombustion requires use of a complex equation of state such as the modified Soave-Redlich-Kwong (SRK) equation, coupled with equally complex correlations for transport properties. The current work simulates a model combustor using both an ideal gas equation of state and the SRK equation of state. The model combustor features a jet of CH4 mixing with and reacting with O2 in the sCO2 ambient. Two jet configurations are considered: one of pure CH4, and one of CH4 mixed with sCO2. Comparison of results shows that key output properties such as combustor temperature and flow distribution are impacted by the choice of equations of state. Inspection of simulation results shows that mixing and reaction rates, as well as the uniformity of the flow, are impacted by the choice of equation of state. These results show that even though use of a complex equation of state greatly increases the computational costs of these simulations, it is critical to accurately capturing the physics of these systems.

computational fluid dynamics↗
NASA NTRS1990

Thermally conductive magnetohydrodynamic flows in helmet-streamer coronal structures

The behavior of thermally conductive plasma flows in helmet-streamer coronal structures is investigated within the framework of the axisymmetric nonrotating one-fluid MHD model. Continuous subsonic-supersonic solutions satisfying observed boundary conditions at the sun as well as the vanishing of the temperature at infinity are obtained and presented. Special attention is paid to the combined effects of conductive flow (and corresponding thermal force) and rapidly diverging magnetic field on the critical points. In this, the heliocentric distance of the neutral point determining the separation between closed and open field lines (cusp) is treated as a free parameter. These thermally conductive solutions are contrasted with those provided by corresponding isothermal models.

Cuperman, S.↗
NASA NTRS1990

Thermal management of advanced fuel cell power systems

It is shown that fuel cell devices are particularly attractive for the high-efficiency, high-reliability space hardware necessary to support upcoming space missions. These low-temperature hydrogen-oxygen systems necessarily operate with two-phase water. In either PEMFCs (proton exchange membrane fuel cells) or AFCs (alkaline fuel cells), engineering design must be critically focused on both stack temperature control and on the relative humidity control necessary to sustain appropriate conductivity within the ionic conductor. Water must also be removed promptly from the hardware. Present designs for AFC space hardware accomplish thermal management through two coupled cooling loops, both driven by a heat transfer fluid, and involve a recirculation fan to remove water and heat from the stack. There appears to be a certain advantage in using product water for these purposes within PEM hardware, because in that case a single fluid can serve both to control stack temperature, operating simultaneously as a heat transfer medium and through evaporation, and to provide the gas-phase moisture levels necessary to set the ionic conductor at appropriate performance levels. Moreover, the humidification cooling process automatically follows current loads. This design may remove the necessity for recirculation gas fans, thus demonstrating the long-term reliability essential for future space power hardware.

Vanderborgh, N. E.↗
NASA NTRS1995

Ammonia Leak Locator Study

The thermal control system of International Space Station Alpha will use liquid ammonia as the heat exchange fluid. It is expected that small leaks (of the order perhaps of one pound of ammonia per day) may develop in the lines transporting the ammonia to the various facilities as well as in the heat exchange equipment. Such leaks must be detected and located before the supply of ammonia becomes critically low. For that reason, NASA-JSC has a program underway to evaluate instruments that can detect and locate ultra-small concentrations of ammonia in a high vacuum environment. To be useful, the instrument must be portable and small enough that an astronaut can easily handle it during extravehicular activity. An additional complication in the design of the instrument is that the environment immediately surrounding ISSA will contain small concentrations of many other gases from venting of onboard experiments as well as from other kinds of leaks. These other vapors include water, cabin air, CO2, CO, argon, N2, and ethylene glycol. Altogether, this local environment might have a pressure of the order of 10(exp -7) to 10(exp -6) torr. Southwest Research Institute (SwRI) was contracted by NASA-JSC to provide support to NASA-JSC and its prime contractors in evaluating ammonia-location instruments and to make a preliminary trade study of the advantages and limitations of potential instruments. The present effort builds upon an earlier SwRI study to evaluate ammonia leak detection instruments [Jolly and Deffenbaugh]. The objectives of the present effort include: (1) Estimate the characteristics of representative ammonia leaks; (2) Evaluate the baseline instrument in the light of the estimated ammonia leak characteristics; (3) Propose alternative instrument concepts; and (4) Conduct a trade study of the proposed alternative concepts and recommend promising instruments. The baseline leak-location instrument selected by NASA-JSC was an ion gauge.

Dodge, Franklin T.↗
NASA NTRS2010

Summary of Conference

Environmental issues are a key driver. The need for better mechanisms to enable discipline hopping/crossover (materials (MEMS), control, fluids). Better sensors and actuators and better communication for these to be developed. Better understanding of the needs of the turbomachinery industry, especially in identifying where flow control can be beneficial (e.g., variable intake geometry). Challenge for flow control to be fail-safe, or to be developed for non-critical control gains (e.g., noise). more detailed information on stage through-flow behaviour (with/without control) increased use of laser interrogation (PIV, PTV, MTV).

Morrison, Jonathan↗
NASA NTRS2019

Results of the Micro-12 Flight Experiment: Effects of Microgravity on Shewanella oneidensis MR-1

The Micro-12 flight experiment was launched on SpaceX-15 and completed during berthing on the International Space Station. The goal of this experiment was to understand the effects of spaceflight and microgravity on the physiology of the model exoelectrogen Shewanella oneidensis MR-1. BioServe Fluid Processing Apparatus (FPA) and Group Activation Pack (GAP) hardware systems were used for both flight and ground control tests. Under spaceflight conditions, extracellular electron transfer (EET) rates were found to be significantly increased on insoluble substrates, while biofilm development appeared to be unchanged under the conditions tested; these processes are critical for microbial-assisted bioelectrochemical systems. Additionally, RNAseq analysis, proteomic profiling, and competitive mutant fitness profiling were performed to gain further understanding of microbial physiology under EET-respiring conditions during spaceflight. Overall, the results of the Micro-12 project support the idea that Shewanella oneidensis MR-1, in particular, and exoelectrogens in general could be useful chassis organisms for synthetic biology applications using microbial bioelectrochemical systems. These findings will assist bioengineering and synthetic biology development efforts harnessing the unique capabilities of exoelectrogens for life support and in situ resource utilization.

Dougherty, Michael↗
NASA NTRS2022

2019 ARIA Proposal Final Report Public Abstract: What Happens to Life in an Ocean World Plume?

The NASA Cassini mission to Saturn discovered persistent jets of water being ejected into space from a subsurface ocean on the small moon Enceladus and evidence that this ocean is habitable for life. The ice resulting from these plumes forms the E Ring of Saturn. Missions are under study to fly through these plumes and collect and analyze samples to look for evidence of life. To support design and instrument selection for these missions, there is a critical need to understand what happens to microbial life adapted to a liquid environment when suddenly ejected into the vacuum of space. We experimentally determined the structural changes in microbial cells in liquid medium when ejected into vacuum. We first developed a vacuum chamber fitted with a feedthrough and nozzle allowing fluid to be injected into vacuum. The nozzle dispersed the fluid into micron-sized droplets. Fluid containing a population of E. Coli microbes was injected into the chamber and droplets were collected on microscope slides and small cups for imaging with a Scanning Electron Microscope (SEM). Epifluorescence microscopy, using a lipid stain, and SEM imaging were used to evaluate the cellular integrity of E. coli after injection through the pressurized nozzle into vacuum. The experimental samples showed a 94% decrease in visible intact E. coli cells as compared with control samples but showed a fluorescent residue in the shape of the sublimated droplets that indicated the presence of lipids. E. coli was selected for testing although other cell types could vary physiologically which could affect their response to a vacuum environment. More testing is needed to determine whether other types of microbial cells can survive the plume environment. However, these results suggest that lipids may be directly detectable evidence of life in icy world plumes, but organisms are unlikely to survive due to disruption of their cell walls.

C. R. Stoker↗
DOE OSTI2024

Probing Supercritical Phase Transition using Ultrafast X-ray Diagnostics (Final Technical Report)

Over recent years, several hypotheses have been put forward to elucidate supercritical transition states. Despite significant progress on the fundamental understanding of fluids at these supercritical conditions, important questions concerning the microstructure and dynamical processes remain. A particular research issue is hereby the fundamental understanding of the morphology of the molecular microstructure and its effect on the macroscopic behaviour and thermodynamic response functions. It is widely believed that the supercritical state is homogeneous without structural and dynamic observables to distinguish between a liquid and a vapor. However, recent investigations have identified regions of distinct liquid-like or vapor-like properties even under supercritical conditions. Specifically, it was shown that the transition between liquid-like and vapor-like states occurs across an extension to the coexistence line, marked by almost discontinuous changes in fluid properties. This transition was first identified experimentally by Nishikawa and Tanaka and stands in contrast to the classical presentation of the supercritical state space as a featureless, homogeneous domain. Structurally, the most important properties of supercritical fluids are the dynamic heterogeneities and local density fluctuations that are present within the fluid state at the microscopic level. These inhomogeneities are associated with the formation of molecular clusters of various sizes with liquid-like properties separated by voids of unbound gas-phase molecules which continuously restructure itself at picosecond timescales. By utilizing ultrafast X-ray Photon Correlation Spectroscopy (XPCS) at the Linac Coherent Light Source (LCLS) and X-ray synchrotron measurements as an experimental probe of these structural changes at the molecular level we seek to elucidate the higher-order phase transition from a liquid-like to a vapor-like state in the region extending the critical point. Open questions we seek to address particularly with XPCS are: (i) the underlying mechanisms responsible for the density fluctuations at supercritical conditions and how these dynamical processes at the molecular level affect the thermodynamic response functions and (ii) on what timescales do dynamical processes evolve that are associated with thermalization, molecular diffusion, and intermolecular cluster transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Clogging, dynamics, and reentrant fluid for active matter on periodic substrates

Here, we examine the collective states of run-and-tumble active matter disks driven over a periodic obstacle array. When the drive is applied along a symmetry direction of the array, we find a clog-free uniform liquid state for low activity, while at higher activity, the density becomes increasingly heterogeneous and an active clogged state emerges in which the mobility is strongly reduced. For driving along nonsymmetry or incommensurate directions, there are two different clogging behaviors consisting of a drive-dependent clogged state in the low activity thermal limit and a drive-independent clogged state at high activity. These regimes are separated by a uniform flowing liquid at intermediate activity. There is a critical activity level above which the thermal clogged state does not occur, as well as an optimal activity level that maximizes the disk mobility. Thermal clogged states are dependent on the driving direction while active clogged states are not. In the low activity regime, diluting the obstacles produces a monotonic increase in the mobility; however, for large activities, the mobility is more robust against obstacle dilution. We also examine the velocity-force curves for driving along nonsymmetry directions and find that they are linear when the activity is low or intermediate but become nonlinear at high activity and show behavior similar to that found for the plastic depinning of solids. At higher drives, the active clustering is lost. For low activity, we also find a reentrant fluid phase, where the system transitions from a high mobility fluid at low drives to a clogged state at higher drives and then back into another fluid phase at very high drives. We map the regions in which the thermally clogged, partially clogged, active uniform fluid, clustered fluid, active clogged, and directionally locked states occur as a function of disk density, drift force, and activity.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Iodine recombination in xenon solvent: Clusters in the gas to liquid-like state transition

Supercritical fluids (SCFs) have attracted significant attention as solvents for chemical reactions due to their unique properties, such as high diffusivity, low viscosity, and tunable solvation properties. These properties profoundly influence reaction kinetics and are often attributed to the formation of molecular clusters within SCFs. To study the effect of supercritical solvent on chemical reactivity and dynamics of reactions, one needs to understand the dynamics of clusters in supercritical fluid. Extensive experiments on the photodissociation and recombination of iodine in supercritical fluids served as a model system for understanding these effects. Experimental studies have been complemented by theoretical and computational investigations, which mostly employ Monte Carlo or empirical molecular dynamics simulations. However, computational studies using non-reactive force fields and ab initio approaches present challenges in capturing reactive processes at larger scales within supercritical fluids. Here, in this work, we developed the ReaxFF parameters by training against quantum mechanics data. ReaxFF reactive force field based molecular dynamics simulations were performed, studying the dynamics of a xenon solvent and cage effect at different thermodynamic conditions for the iodine recombination reaction. We show that the conditions near the critical point are the optimal conditions to study the cage effect. We show that the average lifetime of xenon clusters ranging between 5 and 11 ps is comparable to iodine geminate recombination. Our simulation results of iodine recombination in xenon solvent demonstrate the higher probability of iodine molecule formation in the presence of xenon clusters. Finally, we show that the supercritical condition exhibits the highest recombination rate for iodine atoms.

Cage effect↗