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NASA NTRS2013

Development And Testing Of The Inertial Electrostatic Confinement Diffusion Thruster

The Inertial Electrostatic Confinement (IEC) diffusion thruster is an experiment in active development that takes advantage of physical phenomenon that occurs during operation of an IEC device. The IEC device has been proposed as a fusion reactor design that relies on traditional electrostatic ion acceleration and is typically arranged in a spherical geometry. The design incorporates two radially-symmetric spherical electrodes. Often the inner electrode utilizes a grid of wire shaped in a sphere with a radius 15 to 50 percent of the radius of the outer electrode. The inner electrode traditionally has 90 percent or more transparency to allow particles (ions) to pass to the center of the spheres and collide/recombine in the dense plasma core at r=0. When operating the IEC, an unsteady plasma leak is typically observed passing out one of the gaps in the lattice grid of the inner electrode. The IED diffusion thruster is based upon the idea that this plasma leak can be used for propulsive purposes. The IEC diffusion thruster utilizes the radial symmetry found in the IEC device. A cylindrical configuration is employed here as it will produce a dense core of plasma the length of the cylindrical grid while promoting the plasma leak to exhaust through an electromagnetic nozzle at one end of the apparatus. A proof-of-concept IEC diffusion thruster is operational and under testing using argon as propellant (Figure 1).

Becnel, Mark D.↗

NASA NTRS1989

Calculations of the flow properties of a confined diffusion flame

A finite element algorithm for the computation of confined, axisymmetric, turbulent diffusion flames is developed. The mean mixture properties were obtained by three methods based on diffusion flame concept: without using a probability density function (PDF), with a double-delta PDF, and with a beta PDF. A comparison is made for the combustion models, and the effect of turbulence on combustion are discussed.

Kim, Yongmo↗

NASA NTRS1992

Gravitational influences on the behavior of confined diffusion flames

Closed form, mathematical representations for the shapes of laminar diffusion flames stabilized on two-dimensional slot burners are derived for arbitrary gravitational levels. The solution technique employs the Schvab-Zeldovich conserved species variable. Effects of gravity on the velocity field are incorporated through the momentum equation; these effects, in turn, influence the species field. The results reduce smoothly to the classical Burke-Schumann solution as gravity approaches zero. It is shown that both flame height and width increase with decreasing gravity levels. Several interesting cases are considered explicitly; these include effects of negative and extremely high values of gravity. In the latter case, it is shown that the flame collapses onto the burner surface. The analysis finds application in the modeling of steady and unsteady gas and solid propellant diffusion flames.

Hegde, U.↗

NASA NTRS1993

On the structure of gaseous confined laminar diffusion flames: Numerical investigation

The structure and characteristics of gaseous confined laminar diffusion flames are investigated by numerically solving the time-dependent two-dimensional axisymmetric conservation equations. The numerical model accounts for the important chemical and physical processes involved, including axial diffusion, viscous effects, radial convection, and finite-rate chemistry. The numerical results clearly show that the flame has a finite thickness and leakage of fuel vapor into the flame zone is possible. The effect of heat release is found to induce some radial flow. Predicted flame shape and dimensions are compared to the classical Burke-Schumann flame. The numerically calculated flame is observed to be about 15 percent taller and 5 percent narrower than that of the Burke-Schumann solution under the same conditions.

Mawid, M. A.↗

DOE OSTI2025

Asymmetric rotations slow down diffusion under confinement

Translation and rotation are the two most fundamental forms of diffusion, yet their coupling mechanism is not clear, especially under confinement. Here, we provided evidence of the coupling between rotation and translation using a substituted benzene molecule as an example. A counterintuitive behavior was observed where the movement of the smaller molecule with an asymmetric shape was unexpectedly slower than the larger one with a symmetric shape in confined channels of zeolite. We showed that this diffusion behavior was caused by the presence of the specific and selective interaction of the asymmetric guest with the pores, which increased the local restricted residence time, thus inhibiting the translation under confinement, as further confirmed by dynamic breakthrough curves, uptake measurements, quasi-elastic neutron scattering, and 2 H solid-state NMR techniques. Our work correlated asymmetric rotation and diffusion under a confined environment, which enriched our understanding of the coupling between rotation and translation and could shed light on a fundamental understanding of the diffusion process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Correlation Function Approach for Diffusion in Confined Geometries

This paper describes a formalism for extracting spatially varying transport coefficients from simulations of a molecular fluid in a nano channel. This approach is applied to self-diffusion of a Lennard-Jones fluid confined between two parallel surfaces. A numerical grid is laid over the domain confining the fluid, and fluid properties are projected onto the grid cells. The time correlation functions between properties in different grid cells are calculated and can be used as the basis for a fitting procedure for extracting spatially varying diffusion coefficients from the simulation. Results for the Lennard-Jones system show that transport behavior varies sharply near the liquid-solid boundary and that the changes depend on the details of the liquid-solid interaction. A quantitative difference between the reduced and detailed models is discussed. It is found that the difference could be associated with assumptions about the form of the transport equations at molecular scales in lieu of problems with the method itself. The study suggests that this approach to fitting molecular simulations to continuum equations may guide the development of appropriate coarse-grained equations to model transport phenomena at nanometer scales.

Nanoscale flow, Transport, molecular simulation↗

NASA NTRS1993

Structure of confined laminar spray diffusion flames: Numerical investigation

The structure of confined laminar spray diffusion flames is investigated numerically by solving the gas-phase conservation equations for mass species, continuity, momentum, and energy and the liquid-phase equations for droplet position, velocity, size, and temperature. A one-step global reaction scheme along with six equilibrium reactions are employed to model the flame chemistry. Monodisperse as well as polydisperse sprays are considered. The numerical results demonstrate that liquid spray flames substantially differ from gaseous flames in their structure, i.e., temperature, concentration, and velocity fields, shape, and dimensions under the same conditions. Spray flames are predicted to be taller and narrower than their counterpart gaseous ones and their shapes are almost cylindrical. This is in agreement with experimental observations. The numerical computations also show that the use of the equilibrium reactions with the one-step reaction scheme decreases the flame temperature compared to the one-step reaction scheme without the equilibrium reactions and more importantly increases the surface area of the flame zone due to a phenomenon termed 'equilibrium broadening.' The spray flames also possess a finite thickness with minimal overlap of the fuel and oxygen species. A case for which a fuel-mixture consisting of 20 to 80 percent gas-liquid by mass is introduced into the combustor is also investigated and compared with predictions using only gaseous or liquid fuel.

Mawid, M. A.↗

DOE OSTI2020

Effect of Confinement of SIA Cluster Diffusion by Impurities on Radiation Defect Accumulation due to 14MeV neutrons in Tungsten

Impurities acting as traps, reduce the self-interstitial atom (SIA) cluster mobility, thereby increasing recombination and in turn enhancing radiation-resistance of polycrystalline materials. However, at elevated temperatures, depending on SIA-trap (impurity) binding energy, SIA clusters may trap and detrap (detach) numerous times. In tungsten, SIA clusters of all sizes glide one-dimensionally (1D) along their Burgers vector direction. Hence, detrapped SIAs would retrace their path, confining their 1D-glide between traps. However, small SIA clusters can change the direction of their 1D-glide by overcoming a rotation barrier. In addition, impurities or solutes are known to reduce this barrier. A lower rotation barrier can result in detrapped SIA clusters that diffuse in a random 1D direction, effectively leading to 3D (net-3D) diffusion. Here we investigate the effect of two cases of SIA diffusion, namely confined-1D diffusion and net-3D diffusion, on the damage accumulation in polycrystalline tungsten under 14 MeV neutron irradiation using the object kinetic Monte Carlo method. Simulations were performed using cascade debris obtained from molecular dynamics simulations with primary knock-on atom (PKA) energies corresponding to 14 MeV neutrons. In the simulations with net-3D diffusion, SIA clusters of all sizes diffuse in a random 1D direction after the clusters detrap. While for the confined 1D diffusion case, SIA clusters larger than size 5 retain their original direction of 1D-glide. In both types of simulations, trapped vacancies are assumed to be permanently immobilized. Unexpectedly, the damage accumulation was lower with confined 1D diffusion than that with net-3D. We present a systematic comparison of the influence of the two cases of SIA diffusion on the radiation damage accumulation as a function of dose rate, detrapping barrier, and impurity concentration at 1025 K.

Accumulation and recovery of lattice damage, tungs↗

DOE OSTI2023

Machine Learning Predictions of Simulated Self-Diffusion Coefficients for Bulk and Confined Pure Liquids

Diffusion properties of bulk fluids have been predicted using empirical expressions and machine learning (ML) models, suggesting that predictions of diffusion also should be possible for fluids in confined environments. The ability to quickly and accurately predict diffusion in porous materials would enable new discoveries and spur development in relevant technologies such as separations, catalysis, batteries, and subsurface applications. Here in this work, we apply artificial neural network (ANN) models to predict the simulated self-diffusion coefficients of real liquids in both bulk and pore environments. The training data sets were generated from molecular dynamics (MD) simulations of Lennard-Jones particles representing a diverse set of 14 molecules ranging from ammonia to dodecane over a range of liquid pressures and temperatures. Planar, cylindrical, and hexagonal pore models consisted of walls composed of carbon atoms. Our simple model for these liquids was primarily used to generate ANN training data, but the simulated self-diffusion coefficients of bulk liquids show excellent agreement with experimental diffusion coefficients. ANN models based on simple descriptors accurately reproduced the MD diffusion data for both bulk and confined liquids, including the trend of increased mobility in large pores relative to the corresponding bulk liquid.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Single molecule tracking of bacterial cell surface cytochromes reveals dynamics that impact long-distance electron transport

Using a series of multiheme cytochromes, the metal-reducing bacterium Shewanella oneidensis MR-1 can perform extracellular electron transfer (EET) to respire redox-active surfaces, including minerals and electrodes outside the cell. While the role of multiheme cytochromes in transporting electrons across the cell wall is well established, these cytochromes were also recently found to facilitate long-distance (micrometer-scale) redox conduction along outer membranes and across multiple cells bridging electrodes. Recent studies proposed that long-distance conduction arises from the interplay of electron hopping and cytochrome diffusion, which allows collisions and electron exchange between cytochromes along membranes. However, the diffusive dynamics of the multiheme cytochromes have never been observed or quantified in vivo, making it difficult to assess their hypothesized contribution to the collision-exchange mechanism. Here, we use quantum dot labeling, total internal reflection fluorescence microscopy, and single-particle tracking to quantify the lateral diffusive dynamics of the outer membrane-associated decaheme cytochromes MtrC and OmcA, two key components of EET in S. oneidensis. We observe confined diffusion behavior for both quantum dot-labeled MtrC and OmcA along cell surfaces (diffusion coefficients D MtrC = 0.0192 ± 0.0018 µm 2 /s, D OmcA = 0.0125 ± 0.0024 µm 2 /s) and the membrane extensions thought to function as bacterial nanowires. We find that these dynamics can trace a path for electron transport via overlap of cytochrome trajectories, consistent with the long-distance conduction mechanism. The measured dynamics inform kinetic Monte Carlo simulations that combine direct electron hopping and redox molecule diffusion, revealing significant electron transport rates along cells and membrane nanowires.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Water under hydrophobic confinement: entropy and diffusion

The properties of liquid water are known to change drastically in confined geometries. A most interesting and intriguing phenomenon is that the diffusion of water is found to be strongly enhanced by the proximity of a hydrophobic confining wall relative to the bulk diffusion. We report a molecular dynamics simulation using a classical water model investigating the water diffusion near a non-interacting smooth confining wall, which is assumed to imitate a hydrophobic surface, revealing a pronounced diffusion enhancement within several water layers adjacent to the wall. We present evidence that the observed diffusion enhancement can be accounted for, with a quantitative accuracy, using the universal scaling law for liquid diffusion that relates the diffusion rate to the excess entropy. These results show that the scaling law, which has so far only been used for the description of the diffusion in simple liquids, can successfully describe the diffusion in water. It is shown that the law can be used for the analysis of water dynamics under nanoscale hydrophobic confinement, which is currently a subject of intense research activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Breaking the Energy Barrier of Heavy Metal Ion Diffusion in Micropores with Mesoporous 3D Graphene for Fast and Efficient Cu2+ Removal

Efficient removal of heavy metals from water critically depends not only on adsorption capacity but also on ion diffusion kinetics and the associated energy barriers. In conventional carbon adsorbents, severe diffusion confinement within micropores restricts ion transport, resulting in sluggish adsorption kinetics and large apparent activation energies despite high specific surface areas. Here, we demonstrate that this fundamental limitation is overcome by engineering meso/macroporous architectures in the 3D graphene materials synthesized via our discovered alkali-metal reactions with\\\\r\\\\n2\\\\r\\\\nCO. The unique 3D graphene materials possess defect-rich graphene frameworks with interconnected meso/macroporous networks, exhibiting simultaneously high surface area and greatly enhanced meso/macropore volume that enable efficient access to adsorption sites. As a result, the Cu2+ adsorption on 3D graphene proceeds with very low activation energies (4.98 kJ mol–1), which is almost 4 times smaller than on activated carbon (23.1 kJ mol–1). This finding offers a promising platform for efficient and sustainable water purification.

25 ENERGY STORAGE↗

NASA NTRS1995

Faint Object Camera imaging and spectroscopy of NGC 4151

We describe ultraviolet and optical imaging and spectroscopy within the central few arcseconds of the Seyfert galaxy NGC 4151, obtained with the Faint Object Camera on the Hubble Space Telescope. A narrowband image including (O III) lambda(5007) shows a bright nucleus centered on a complex biconical structure having apparent opening angle approximately 65 deg and axis at a position angle along 65 deg-245 deg; images in bands including Lyman-alpha and C IV lambda(1550) and in the optical continuum near 5500 A, show only the bright nucleus. In an off-nuclear optical long-slit spectrum we find a high and a low radial velocity component within the narrow emission lines. We identify the low-velocity component with the bright, extended, knotty structure within the cones, and the high-velocity component with more confined diffuse emission. Also present are strong continuum emission and broad Balmer emission line components, which we attribute to the extended point spread function arising from the intense nuclear emission. Adopting the geometry pointed out by Pedlar et al. (1993) to explain the observed misalignment of the radio jets and the main optical structure we model an ionizing radiation bicone, originating within a galactic disk, with apex at the active nucleus and axis centered on the extended radio jets. We confirm that through density bounding the gross spatial structure of the emission line region can be reproduced with a wide opening angle that includes the line of sight, consistent with the presence of a simple opaque torus allowing direct view of the nucleus. In particular, our modelling reproduces the observed decrease in position angle with distance from the nucleus, progressing initially from the direction of the extended radio jet, through our optical structure, and on to the extended narrow-line region. We explore the kinematics of the narrow-line low- and high-velocity components on the basis of our spectroscopy and adopted model structure.

Boksenberg, A.↗

DOE OSTI2025

A provably stable numerical method for the anisotropic diffusion equation in confined magnetic fields

We present a novel numerical method for solving the anisotropic diffusion equation in magnetic fields confined to a periodic box which is accurate and provably stable. We derive energy estimates of the solution of the continuous initial boundary value problem. A discrete formulation is presented using operator splitting in time with the summation by parts finite difference approximation of spatial derivatives for the perpendicular diffusion operator. Weak penalty procedures are derived for implementing both boundary conditions and parallel diffusion operator obtained by field line tracing. We prove that the fully-discrete approximation is unconditionally stable. Discrete energy estimates are shown to match the continuous energy estimate given the correct choice of penalty parameters. A nonlinear penalty parameter is shown to provide an effective method for tuning the parallel diffusion penalty and significantly minimises rounding errors. Several numerical experiments, using manufactured solutions, the “NIMROD benchmark” problem and a single island problem, are presented to verify numerical accuracy, convergence, and asymptotic preserving properties of the method. Finally, we present a magnetic field with chaotic regions and islands and show the contours of the anisotropic diffusion equation reproduce key features in the field.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Simulation study of the effects of polymer network dynamics and mesh confinement on the diffusion and structural relaxation of penetrants

The diffusion of small molecular penetrants through polymeric materials represents an important fundamental problem, relevant to the design of materials for applications such as coatings and membranes. Polymer networks hold promise in these applications because dramatic differences in molecular diffusion can result from subtle changes in the network structure. In this paper, we use molecular simulation to understand the role that cross-linked network polymers have in governing the molecular motion of penetrants. By considering the local, activated alpha relaxation time of the penetrant and its long-time diffusive dynamics, we can determine the relative importance of activated glassy dynamics on penetrants at the segmental scale vs entropic mesh confinement on penetrant diffusion. We vary several parameters, such as the cross-linking density, temperature, and penetrant size, to show that cross-links primarily affect molecular diffusion through the modification of the matrix glass transition, with local penetrant hopping at least partially coupled to the segmental relaxation of the polymer network. This coupling is very sensitive to the local activated segmental dynamics of the surrounding matrix, and we also show that penetrant transport is affected by dynamic heterogeneity at low temperatures. To contrast, only at high temperatures and for large penetrants or when the dynamic heterogeneity effect is weak, does the effect of mesh confinement become significant, even though penetrant diffusion more broadly empirically follows similar trends as established models of mesh confinement-based transport.

Chemistry↗

DOE OSTI2024

Hydrogen Diffusion in Slit Pores: Role of Temperature, Pressure, Confinement, and Roughness

Diffusion of hydrogen (H 2 ) is important to understand the leakage risk and transport behavior for H 2 geologic storage. We applied molecular dynamics simulations to investigate the influencing factors of H2 diffusion in the slit pores of calcite, hematite, and quartz, owing to their abundance. It is revealed that the H2 self-diffusion coefficient increases with the temperature, regardless of the type of pore minerals. The diffusion of H 2 in the 20 nm slit pores falls into the bulk diffusion regime when the pressure is 10 MPa. The self-diffusion of H 2 decreases with pressure in all three types of slit pores, following a power law model with the exponents ranging from -0.825 to -0.964. Furthermore, the impact of confinement on H 2 diffusion is more pronounced for the slit pores with stronger interactions with H 2 -like calcite. The role of surface roughness in H 2 diffusion depends on the slit aperture. The rough surface enhances H 2 diffusion in the larger slit pores due to the enlarged effective pore space, whereas it weakens H 2 diffusion in the small slit pores due to stronger adsorption. These findings will fill the knowledge gap on the coupling effect of different factors influencing H 2 diffusion.

08 HYDROGEN↗

DOE OSTI2026

Altered morphology and diffusivity of water confined in MXenes: Machine learning–accelerated computations combined with experiments

Nanoconfined water exhibits unique properties compared to bulk water due to limited quantities, frustrated hydrogen bonding, and surface interactions, which are fundamental for energy storage and transport applications. We integrate machine learning–accelerated ab initio molecular dynamics with x-ray diffraction (XRD) and inelastic neutron scattering (INS) to systematically analyze the thermodynamic and dynamic behavior of water confined between functionalized (-F, -O, and -OH) two-dimensional (2D) Ti 3 C 2 T x MXene layers. As water intercalates between layers, the interlayer spacing exhibits layer-dependent staging characteristics. The water polarization can be flipped by the count and morphology of intercalated molecules interacting with MXene surface groups, resulting in varying electrostatic potential profiles. On the basis of interfacial electrostatic potential, hydrogen bond lifetime, and molecular orientation, we establish a linear combination of exponential model describing water diffusivity. These computational insights align well with experimental x-ray and neutron measurements, suggesting strategies for tuning water morphology and transport by tailoring MXene surface chemistry and water content for electrochemical energy storage and nanofluidic applications.

Tang, Jiawei [Southeast Univ., Nanjing (China)] (O↗

DOE OSTI2020

Polymer Conformations and Diffusion Through a Monolayer of Confining Nanoparticles

We present coarse-grained molecular dynamics simulations to probe chain-scale polymer conformations and diffusion between confining nanoparticles (NPs). By constructing a monolayer of hexagonally-packed NPs in a polymer melt with athermal interactions, we observe the magnitude and length-scale over which homogeneously confining NPs impact the polymer behavior, which provides fundamental insights into more complex polymer nanocomposites. We show that polymer conformations are more perturbed under strong confinement (i.e. when the interparticle distance, ID, is less than twice the polymer radius of gyration, 2R g ) as compared to around an isolated NP, and the effect depends on the ratio of R NP /R g rather than either independently. In fact, these conformations can be quantitatively replicated by executing a simple random walk in a similarly confining environment. We also show that polymer diffusion is slowed by the presence of NPs and the slowing persists far beyond the length-scale over which polymer conformations are perturbed. Although the slowing is strongest ~R g from the NPs, the diffusion coefficient is slower even beyond ~5R g from the NPs. Furthermore, by analyzing the directional van Hove distributions, we show polymer diffusion away from the NP monolayer is bulk-like while diffusion through the monolayer is slower with increasing NP confinement. Furthermore, these molecular dynamics simulations provide fundamental insights into the temporal and spatial effect of confining, athermal NPs on chain-scale polymer conformations and diffusion.

36 MATERIALS SCIENCE↗