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DOE OSTI2025

Mesoporous Thin Film Architectures: Addressing Material Demands through Molecular Self-Assembly

Mesoporous thin films spark interest across a wide range of disciplines due to their tunable nanostructures, large internal surface areas, and strong compatibility with planar optical, electronic, and microfluidic devices. While attention in the porous materials community has shifted toward macroporous or disordered nanoporous systems, a resurgence in mesoporous thin film research is underway, driven by new molecular self-assembly methods, advanced materials chemistry, and improved characterization techniques. The integration of high-χN block copolymer design, kinetically persistent micelle templating, and postdeposition processing protocols now allows control over structural parameters such as pore size, wall thickness, porosity, and connectivity. These advances have overcome many of the thermodynamic and processing constraints that previously limited widespread adoption. Rather than serving only as high-surface-area supports, mesoporous thin films are engineered as active interfaces where responsive chemistries and nanoscale confinement act in tandem. Embedding switchable ligands, thermoresponsive polymers, redox mediators, or ion-selective groups directly within the pore walls enables real-time control over transport, optical, and electrochemical properties. These capabilities open up new directions in adaptive coatings, gated membranes, and fast-response biosensors. To further expand their functional scope, mesoporous films are integrated into hierarchical and multicomponent architectures. Techniques such as triblock terpolymer templating, crack-directed assembly, and nanoimprint lithography allow for control over spatial organization on the micron and submicron scale and pore system orientation. This enables programmable anisotropy, enhanced molecular diffusion, and wavelength-selective photonic behavior, essential for next-generation sensing, catalysis, and energy applications. Such structural and functional complexity requires equally sophisticated characterization. Multimodal and in situ techniques can track material dynamics under operational conditions. Recent progress includes extended-range ellipsometric porosimetry (EP) for hierarchical architectures, vacuum EP for interface energetics, time-resolved EP for diffusion kinetics, and correlative AFM-SAXS mapping. The introduction of advanced neutron-based spectroscopies, particularly quasielastic neutron scattering (QENS), promises to provide real-time access to ion transport dynamics and segmental motion under nanoscale confinement, offering a path toward deeper mechanistic understanding of structure-performance correlations in mesoporous systems. This Account reflects the technical advances made and the interdisciplinary collaborations that have shaped our collective vision. The particular dimensions of mesopores enable us to subtly tune interactions at the molecular, interfacial, and mesoscopic levels that permit us to harness nanoconfinement. What emerges is a versatile, modular platform capable of chemical gating, energy transduction, and sensing with a level of tunability unmatched by other porous materials. We highlight critical challenges including the need for more robust large-area processing, a deeper understanding of dynamic behavior under cycling, and better integration with device-level architectures. Our strategies support the transition of mesoporous thin films into active high-performance components in next-generation energy, environmental, and biomedical systems.

oxides↗

DOE OSTI2016

Kinetic instabilities in pulsed operation mode of a 14 GHz electron cyclotron resonance ion source

The occurrence of kinetic plasma instabilities is studied in pulsed operation mode of a 14 GHz A-electron cyclotron resonance type electron cyclotron resonance ion source. It is shown that the temporal delay between the plasma breakdown and the appearance of the instabilities is on the order of 10-100 ms. The most important parameters affecting the delay are magnetic field strength and neutral gas pressure. It is demonstrated that kinetic instabilities limit the high charge state ion beam production in the unstable operating regime.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2017

Lifetime and universal distribution of seed runaway electrons

The lifetime of pre-existing runaway electrons determines how likely the runaways will undergo avalanche multiplication. We estimate the lifetime of runaway electrons via kinetic analysis. We show that the rate of runaway decay depends on the combination of parameters α≡(Z+1)/$\sqrt{{\bar{τ}}_{rad}}$ (where $τ_{rad}$ is the synchrotron timescale normalized to the collisional timescale and Z is the ion charge) compared to the electric field. We identify two cases where the decay rate is slow enough to enable a quasi-steady shape of the runaway distribution function. This distribution and its lifetime represent the eigenfunction and the lowest eigenvalue of the kinetic equation. In one case, α$\ll$1: the field required to sustain the pre-existing runaways is barely larger than the Connor-Hastie critical value. In the same manner as by Aleynikov and Breizman [Phys. Rev. Lett. 114, 155001 (2015)], we solve the kinetic equation perturbatively but extend the work to demonstrate that the lifetime grows exponentially with the field at a rate that depends on α. Finally, in the second case, α$\gg$1: the sustainment field is much greater than the Connor-Hastie value, and the largeness of the field in this case enables us to universalize the kinetic equation via the re-scaling procedure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2011

TChem - A Software Toolkit for the Analysis of Complex Kinetic Models

The TChem toolkit is a software library that enables numerical simulations using complex chemistry and facilitates the analysis of detailed kinetic models. The toolkit provide capabilities for thermodynamic properties based on NASA polynomials and species production/consumption rates. It incorporates methods that can selectively modify reaction parameters for sensitivity analysis. The library contains several functions that provide analytically computed Jacobian matrices necessary for the efficient time advancement and analysis of detailed kinetic models.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

CRADA Final Report: CRADA Number NFE-22-09330 with General Fusion

General Fusion is developing a magnetized target fusion (MTF) approach that involves compressing an initial magnetically confined plasma inside a cavity formed in liquid metal. This approach builds from concepts initially developed under the Linus program at the U.S. Naval Research Laboratory and combines it with advances from compact toroid experiment (CTX) and sustained spheromak plasma experiment (SSPX) in compact toroid plasmas and coaxial Marshall gun systems. Modeling the tokamak during compression is central to designing a successful MTF device. The plasma is formed by coaxial helicity injection in the General Fusion device. Immediately after formation, the plasma has a diverted tokamak configuration with a single null. As the wall moves inwards, the plasma is repelled from the conducting surface and driven inwards by currents induced by its magnetic field in the liquid metal wall. As the liquid metal closes (or bridges) the opening of the coaxial plasma injector, the magnetic field topology alters to remove the null. Due to this, the plasma moves from a diverted to a wall-limited configuration. The liquid metal liner continues to close in and change shape, reducing in radius by a factor of ten at the peak of plasma compression. A model of the MTF plasma must be able to handle this continually varying geometry, and to be predictive, it must faithfully include the real imperfections arising in the process. In this project, we pursued a Monte Carlo approach to closures for MHD by computing kinetic electron trajectories in an MHD plasma background from simulations of GF devices. This requires enhancing the capabilities of the KORC-T code for running large ensembles of kinetic trajectories by porting it to GPU architectures and enabling workflows for large ensembles on OLCF machines. With these capabilities, it is possible to produce a large library of kinetic calculations of electron orbits evolving in plasma configurations spanning the magnetic configurations and plasma density profiles, including non-axisymmetry, arising in the General Fusion’s existing PI3 spherical tokamak device. Using ensembles will capture particles passing a single point in space in a given magnetic configuration, and the entire dataset will cover a range of global magnetic field geometries. By sampling around many starting points, this dataset will capture the spatial dependence of the plasma parameters. From this large dataset, it is possible to produce a reduced model for the kinetic effects not captured in MHD.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2000

Controlling Microbial Byproducts using Model-Based Substrate Monitoring and Control Strategies

We have developed a computer-controlled bioreactor system to study various aspects of microbially-mediated nitrogen cycling. The system has been used to investigate methods for controlling microbial denitrification (the dissimilatory reduction of nitrate to N2O and N2) in hydroponic plant growth chambers. Such chambers are key elements of advanced life support systems being designed for use on long duration space missions, but nitrogen use efficiency in them is reduced by denitrification. Control software architecture was designed which permits the heterogeneous control of system hardware using traditional feedback control, and quantitative and qualitative models of various system features. Model-based feed forward control entails prediction of future systems in states and automated regulation of system parameters to achieve desired and avoid undesirable system states. A bacterial growth rate model based on the classic Monod model of saturation kinetics was used to evaluate the response of several individual denitrifying species to varying environmental conditions. The system and models are now being applied to mixed microbial communities harvested from the root zone of a hydroponic growth chamber. The use of a modified Monod organism interaction model was evaluated as a means of achieving more accurate description of the dynamic behavior of the communities. A minimum variance parameter estimation routine was also' used to calibrate the constant parameters in the model by iterative evaluation of substrate (nitrate) uptake and growth kinetics. This representation of processes and interactions aids in the formulation of control laws. The feed forward control strategy being developed will increase system autonomy, reduce crew intervention and limit the accumulation of undesirable waste products (NOx).

Smernoff, David T.↗

DOE OSTI2014

Covariant formulation of spatially non-symmetric kinetic equilibria in magnetized astrophysical plasmas

Astrophysical plasmas in the surrounding of compact objects and subject to intense gravitational and electromagnetic fields are believed to give rise to relativistic regimes. Theoretical and observational evidences suggest that magnetized plasmas of this type are collisionless and can persist for long times (e.g., with respect to a distant observer, coordinate, time), while exhibiting geometrical structures characterized by the absence of well-defined spatial symmetries. In this paper, the problem is posed whether such configurations can correspond to some kind of kinetic equilibrium. The issue is addressed from a theoretical perspective in the framework of a covariant Vlasov statistical description, which relies on the method of invariants. For this purpose, a systematic covariant variational formulation of gyrokinetic theory is developed, which holds without requiring any symmetry condition on the background fields. As a result, an asymptotic representation of the relativistic particle magnetic moment is obtained from its formal exact solution, in terms of a suitably defined invariant series expansion parameter (perturbative representation). On such a basis, it is shown that spatially non-symmetric kinetic equilibria can actually be determined, an example being provided by Gaussian-like distributions. As an application, the physical mechanisms related to the occurrence of a non-vanishing equilibrium fluid 4-flow are investigated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Transition characteristics and electron kinetics in microhollow cathode discharges

We demonstrate the transition characteristics and electron kinetics of microdischarges in a microgap with a cathode having microstructures using two-dimensional particle-in-cell/Monte Carlo collision (2d3v) simulations. It is found that the microdischarge is inside the hollow cavity at lower pressures, forming microhollow cathode discharges (MHCDs), while the dominant discharge moves outside the cavity at higher pressures, locating above the cathode rectangular protrusion tip. The spatial distributions of the microdischarge parameters (e.g., electric potential and electron density) are presented by capturing the transition characteristics. The electron kinetics of the microdischarges are examined based on the moment analysis of the electron Boltzmann equation. The collisional and non-collisional components of the electron power absorption are decomposed, which were seldomly investigated for microdischarges previously. The results provide fundamental insights into MHCD formation with a structured electrode at varying pressure conditions, which could be beneficial for the design and fabrication of microplasma devices in practical applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

A method for analyzing the non-stationary nucleation and overall transition kinetics: A case of water

We present the statistical method as a direct extension of the mean first-passage time concept to the analysis of molecular dynamics simulation data of a phase transformation. According to the method, the mean first-passage time trajectories for the first (i = 1) as well as for the subsequent (i = 2, 3, 4,…) nucleation events should be extracted that allows one to calculate the time-dependent nucleation rate, the critical value of the order parameter (the critical size), the waiting times for the nucleation events, and the growth law of the nuclei – i.e., all the terms, which are usually necessary to characterize the overall transition kinetics. There are no restrictions in the application of the method by the specific thermodynamic regions; and the nucleation rate parameters are extracted according to their basic definitions. The method differs from the Wedekind-Bartell scheme and its modification [A. V. Mokshin and B. N. Galimzyanov, J. Phys. Chem. B 116, 11959 (2012)], where the passage-times for the first (largest) nucleus are evaluated only and where the average waiting time for the first nucleation event is accessible instead of the true steady-state nucleation time scale. We demonstrate an efficiency of the method by its application to the analysis of the vapor-to-liquid transition kinetics in water at the different temperatures. The nucleation rate/time characteristics and the droplet growth parameters are computed on the basis of the coarse-grained molecular dynamics simulation data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2012

Photoluminescence study of the structural evolution of amorphous and crystalline silicon nanoclusters during the thermal annealing of silicon suboxide films with different stoichiometry

The effect of the stoichiometry of thin silicon suboxide films on the processes of the formation and evolution of silicon nanoclusters during thermal annealing is studied by photoluminescence measurements. The samples are produced by the thermal sputtering of a SiO powder in an oxygen atmosphere, with the subsequent deposition of a 500 nm-thick SiO{sub x} layer onto a Si substrate. The morphological properties and size of Si nanoclusters are explored by analyzing the photoluminescence spectra and kinetics. A comparative study of the luminescence properties of thin SiO{sub x} layers with different stoichiometric parameters, x = 1.10, 1.29, 1.56, and 1.68, is accomplished for samples annealed at different temperatures in the range 850 to 1200 Degree-Sign C. The dependences of the photoluminescence decay time on the annealing temperature, the stoichiometric parameter of the initial silicon suboxide film, and the nanocluster size are studied.

36 MATERIALS SCIENCE↗

DOE OSTI2011

Continuum model of irradiation-induced spinodal decomposition in the presence of dislocations

A model of phase-separation kinetics in systems exposed to energetic particle irradiation has been extended to include the effects of mobile dislocations. It is shown that when dislocations are allowed to participate in the decomposition reaction, phase separation can occur at temperatures above the coherent spinodal, which is in agreement with several experiments on irradiated alloys. A linear stability analysis of the governing kinetic equations is performed and three regimes of microstructural evolution are identified within the parameter space of damage cascade size vs incident flux: complete phase separation, solid-solution behavior, and compositional patterning. In addition, numerical simulations of the evolving dislocation density and composition fields are performed. The numerical results provide the amplitude and wavelength of the stable patterns that can form under irradiation and elucidate the role of misfit dislocations in reducing the coherency strain due to atomic size mismatch.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2000

A Study of Wake Development and Structure in Constant Pressure Gradients

Motivated by the application to high-lift aerodynamics for commercial transport aircraft, a systematic investigation into the response of symmetric/asymmetric planar turbulent wake development to constant adverse, zero, and favorable pressure gradients has been conducted. The experiments are performed at a Reynolds number of 2.4 million based on the chord of the wake generator. A unique feature of this wake study is that the pressure gradients imposed on the wake flow field are held constant. The experimental measurements involve both conventional LDV and hot wire flow field surveys of mean and turbulent quantities including the turbulent kinetic energy budget. In addition, similarity analysis and numerical simulation have also been conducted for this wake study. A focus of the research has been to isolate the effects of both pressure gradient and initial wake asymmetry on the wake development. Experimental results reveal that the pressure gradient has a tremendous influence on the wake development, despite the relatively modest pressure gradients imposed. For a given pressure gradient, the development of an initially asymmetric wake is different from the initially symmetric wake. An explicit similarity solution for the shape parameters of the symmetric wake is obtained and agrees with the experimental results. The turbulent kinetic energy budget measurements of the symmetric wake demonstrate that except for the convection term, the imposed pressure gradient does not change the fundamental flow physics of turbulent kinetic energy transport. Based on the turbulent kinetic energy budget measurements, an approach to correct the bias error associated with the notoriously difficult dissipation estimate is proposed and validated through the comparison of the experimental estimate with a direct numerical simulation result.

Thomas, Flint O.↗

DOE OSTI2023

Similarity-based scaling networks for capacitive radio frequency discharge plasmas

We demonstrate similarity-based scaling networks for capacitive radio frequency (RF) plasmas, which extensively correlate discharge characteristics under varied conditions, incorporating the transition from original to similarity states. Based on fully kinetic particle-in-cell simulations, similar RF discharges in argon are demonstrated with three external control parameters (gas pressure, gap distance, and driving frequency) simultaneously tuned. A complete set of scaling pathways regarding fundamental discharge parameters is obtained, from which each plasma state finds its neighboring node with only one control parameter tuned. The results from this study provide a promising strategy for plasma multi-parameter mapping, enabling effective cross-comparisons, prediction, and manipulation of RF discharge plasmas.

36 MATERIALS SCIENCE↗

DOE OSTI2016

UO 2 Grain Growth: Developing Phase Field Models for Pore Dragging, Solute Dragging and Anisotropic Grain Boundary Energies

A detailed phase field model for the effect of pore drag on grain growth kinetics was implemented in MARMOT. The model takes into consideration both the curvature-driven grain boundary motion and pore migration by surface diffusion. As such, the model accounts for the interaction between pore and grain boundary kinetics, which tends to retard the grain growth process. Our 2D and 3D simulations demonstrate that the model capture all possible pore-grain boundary interactions proposed in theoretical models. For high enough surface mobility, the pores move along with the migrating boundary as a quasi-rigid-body, albeit hindering its migration rate compared to the pore-free case. For less mobile pores, the migrating boundary can separate from the pores. For the pore-controlled grain growth kinetics, the model predicts a strong dependence of the growth rate on the number of pores, pore size, and surface diffusivity in agreement with theroretical models. An evolution equation for the grain size that includes these parameters was derived and showed to agree well with numerical solution. It shows a smooth transition from boundary-controlled kinetics to pore-controlled kinetics as the surface diffusivity decreases or the number of pores or their size increases. This equation can be utilized in BISON to give accurate estimate for the grain size evolution. This will be accomplished in the near future. The effect of solute drag and anisotropy of grain boundary on grain growth will be investigated in future studies.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Probability of Electron Capture by {sup 3}He{sup 2+} Ions from Argon Atoms at Different Impact Parameters

We have measured the absolute values of total cross sections of capture of one and two electrons by He{sup 2+} ions from argon atoms. The differential scattering cross sections have been determined for fast atoms and singly charged helium ions formed in each of these processes (without and with additional ionization of the formed slow argon ion). Measurements have been taken for He{sup 2+} ions with kinetic energy of 6 keV in scattering angle range 0–2.5°. Based on the measured differential cross sections using different model atomic particle interaction potentials, we have calculated the cross sections of these processes as functions of the impact parameter. The probabilities of realization of these processes with electron density distribution in different shells in the target atom have been compared. The applicability of the expressions for the screened Coulomb interaction potentials in the description of scattering of particles that have captured electrons has been demonstrated.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2015

Active-sterile neutrino oscillations in the early Universe with full collision terms

Sterile neutrinos are thermalised in the early Universe via oscillations with the active neutrinos for certain mixing parameters. The most detailed calculation of this thermalisation process involves the solution of the momentum-dependent quantum kinetic equations, which track the evolution of the neutrino phase space distributions. Until now the collision terms in the quantum kinetic equations have always been approximated using equilibrium distributions, but this approximation has never been checked numerically. In this work we revisit the sterile neutrino thermalisation calculation using the full collision term, and compare the results with various existing approximations in the literature. We find a better agreement than would naively be expected, but also identify some issues with these approximations that have not been appreciated previously. These include an unphysical production of neutrinos via scattering and the importance of redistributing momentum through scattering, as well as details of Pauli blocking. Finally, we devise a new approximation scheme, which improves upon some of the shortcomings of previous schemes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Comparison of the Arrhenius parameters between conventional hydrothermal and microwave-assisted synthesis methods for tin oxide nanoparticles

Microwave (MW) irradiation has emerged as a powerful tool for accelerating materials synthesis, yet the origins of its specific influence on reaction kinetics remain elusive. While multiple studies have attributed the observed enhancements in reaction rates under MW heating to reduced activation energies, other accounts have suggested modifications to the Arrhenius pre-exponential factor as the predominant cause. Distinguishing between these parameters in modern applications of MW processing in nanomaterials requires experimental approaches capable of resolving the dynamic and nuanced structural kinetics that govern MW-assisted chemistry. Here, we combine in-situ synchrotron X-ray total scattering with pair distribution function (PDF) analysis to track the structural evolution of SnO 2 nanoparticles synthesized via MW-assisted and conventional hydrothermal conditions. Avrami modeling and Arrhenius analysis suggest that although MW irradiation yields a higher apparent activation energy, the enhanced crystallization is better explained by a pre-exponential factor several orders of magnitude larger than that of conventional heating. These findings suggest that the MW field induces a higher frequency of successful molecular rearrangements rather than lowering the intrinsic activation barrier. The results contribute further insights clarifying the role of the applied MW field for materials design where MW-specific effects can be deliberately harnessed. Furthermore, this work presents a framework promoting the utility of in-situ PDF characterization coupled with kinetic analysis for developing more sophisticated descriptions of nanoscale transformations for MW-driven reaction kinetics.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Radiation Induced Corrosion of Copper in Deep Geological Repositories - 19493

This paper presents an overview of the Cu corrosion research being conducted by the Radiation Assisted Materials Performance Science (RAMPS) group at Western University, in collaboration with the Canadian Nuclear Waste Management Organization (NWMO) and Canada Natural Science and Engineering Research Council (NSERC). This paper presents an overview of our research in three areas to develop a high-fidelity copper corrosion model. Copper is an important candidate material for corrosion protection of used nuclear fuel containers (UFC). The UFC and its environment will be exposed to a continuous flux of γ-radiation. The three areas are chemical kinetics of γ-radiolysis of humid air and groundwater, the effects of solution parameters on Cu corrosion dynamics without γ-radiation and the effects of γ-radiation on Cu corrosion dynamics. These studies show that because of the strong feedback loops between processes occurring during copper corrosion, the overall corrosion mechanism may not follow linear dynamics. Presented here are our key findings, their implications for corrosion science in general, and the potential implications of these results for predictions of the adequacy of a UFC copper corrosion allowance. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗