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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Structural Manipulation of Phase Transitions by Self‐Induced Strain in Geometrically Confined Thin Films

Strain engineering is a well-known method often used to tune material properties in thin films. The most studied sources of strain are lattice mismatch and differential thermal contraction between the substrate and film. However, in materials which undergo a structural phase transition (SPT), a third and often overlooked source of strain may play a very significant role. If the substrate confines the area of the film, the SPT may induce stress which changes the evolution of the transition. This is a 2D analog of the isochoric phase transition between water and ice, where the freezing point drops below 0 °C. To illustrate this, the prototypical Mott insulator V 2 O 3 which has an SPT coupled to a metal–insulator transition is used to show how self-induced strain can drastically alter structural and electronic properties. This effect provides an elegant approach for mapping the phase diagram of the SPT and the transitions coupled to it. Moreover, the magnitude of self-straining is tunable by modifying the substrate morphology. Furthermore, this effect may be important for numerous materials which exhibit an SPT and are subjected to geometrical constraints.

Kalcheim, Yoav↗
DOE OSTI2022

Quantum Confinement and Decoherence Effect on Excited Electron Transfer at the Semiconductor–Molecule Interface: A First-Principles Dynamics Study

Excited electron dynamics at the semiconductor–molecule interface play a vital role in many solar energy conversion applications and beyond. First-principles dynamics simulation is used to study how excited electron dynamics in a type-II semiconductor–molecule interface is affected when the surface of a bulk semiconductor is replaced with that of a quantum dot. In particular, the interface between the hydrogen-terminated silicon(111) surface and a simple organic molecule is investigated. Quantum confinement was found to significantly slow down the excited electron relaxation and the interfacial transfer of the excited electron. Additionally, the role of decoherence was examined. The decoherence affects the dynamics much more significantly for the interface with the quantum dot, while the bulk surface case is affected only marginally by it. Finally, compared to the excited electron relaxation within the quantum dot, the decoherence effect was found to slow down the interfacial transfer from the quantum dot to the molecule by more than an order of magnitude, exhibiting a significant quantum Zeno effect.

charge transfer↗
DOE OSTI2026

Confinement of quasi-atomic structures in Ti 2 N and Ti 3 N 2 MXene electrides

Metal carbides, nitrides, or carbonitrides of early transition metals, better known as MXenes, possess notable structural, electrical, and magnetic properties. Analyzing electronic structures by calculating structural stability, band structure, density of states, Bader charge transfer, and work functions utilizing first principle calculations, we revealed that titanium nitride MXenes, namely Ti 2 N and Ti 3 N 2 , have excess anionic electrons in their lattice voids, making them MXene electrides. Bulk Ti 3 N 2 has competing antiferromagnetic (AFM) and ferromagnetic (FM) configurations with slightly more stable AFM configuration, while the Ti 2 N MXene is nonmagnetic. Although Ti 3 N 2 favors AFM configuration with hexagonal crystal systems having 6/ mmm point group symmetry, Ti 3 N 2 does not support altermagnetism. The monolayer of the Ti 3 N 2 MXene is a ferromagnetic electride. These unique properties of having non-nuclear interstitial anionic electrons in the electronic structure of titanium nitride MXene have not yet been reported in the literature. Density functional theory calculations show TiN is neither an electride, MXene, or magnetic.

Anionic electrons↗
DOE OSTI2024

Impact of Confinement and Zwitterionic Ligand Chemistry on Ion–Ion Selectivity of Functionalized Nanopores

Membranes incorporating zwitterionic chemistries have recently emerged as promising candidates for facilitating challenging ion–ion separations. Transport of ions in such membranes predominantly occurs in hydrated nanopores lined with zwitterionic monomers. Here, to shed light on the physics of ion–ion selectivity underlying such materials, we conducted molecular dynamics simulations of sodium halide transport in model nanopores grafted with sulfobetaine methacrylate molecules. Our results reveal that in both functionalized and unfunctionalized nanopores smaller ions prefer to reside near the pore center, while the larger ions tend to reside near the pore walls. An enhancement in the selective transport of larger anions is observed within the unfunctionalized nanopores relative to that in salt-in-water solutions. Upon functionalization of the nanopores with zwitterions (ZIs), the disparities in the anionic distribution profiles within the pores coupled with differences in the anion-ZI interactions result in a slowdown of larger anions relative to smaller anions. Increasing the ZI grafting density exacerbates these effects, further promoting the selective transport of smaller anions. Our results suggest that selectivity toward large anions can be realized by using nanoporous membranes with ZI content that is high enough to facilitate ion/water partitioning into the pores while preserving the characteristic tendency of the unfunctionalized pores to facilitate faster transport of the larger anions. On the other hand, selectivity toward smaller anions can be achieved by targeting ZI content within the pores that is high enough to significantly slow down the transport of large anions but not high enough to hinder the partitioning of ions/water molecules into the pore due to steric effects.

anions↗
DOE OSTI2022

Bridging confined phase behavior of CH 4 -CO 2 binary systems across scales

Phase behavior of confined fluids may deviate significantly from that of the bulk fluid due to the fluid-wall interactions being a significant portion of all intermolecular interactions under confinement. Despite recent advancements in understanding confined phase behavior of pure fluids, confined phase behavior of mixtures remains an understudied topic. In this work, we examine the confined phase behavior of a CH 4 -CO 2 binary system by combining Monte Carlo (MC) simulations, a cubic equation of state (EoS), and the lattice Boltzmann method (LBM). First, the effects of confinement on density and phase distribution in nano-size pores are established using Gibbs Ensemble MC calculations, which produce precise results of liquid and vapor confined pressures and account for the modification of the phase change location. By comparing the phase envelopes of bulk and confined mixtures at a fixed temperature, here it is observed that the phase envelopes shrink with reductions in pore size. Based on this observation, we extend a modified Peng-Robinson EoS, which was originally developed for pure fluids under confinement, to mixtures via van-der-Waals-type mixing rules and by accounting for shifts in the critical properties of confined CH 4 -CO 2 . The resulting phase envelopes are in good agreement with the MC data. In addition, a local density model is used in combination with the confined EoS to calculate adsorption isotherms of CH 4 -CO 2 mixtures and to characterize the behavior of confined matter in nanopores. Finally, we incorporate this EoS in a multicomponent multiphase LBM that uses a pseudopotential model to represent intermolecular forces. This workflow utilizes multiscale simulation techniques to bridge the behavior of multicomponent systems across scales and to shed light on the confined phase behavior of CH 4 -CO 2 binary systems.

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

The updated ITPA global H-mode confinement database: description and analysis

The multi-machine ITPA Global H-mode Confinement Database has been upgraded with new data from JET with the ITER-like wall and ASDEX Upgrade with the full tungsten wall. This paper describes the new database and presents results of regression analysis to estimate the global energy confinement scaling in H-mode plasmas using a standard power law. Various subsets of the database are considered, focusing on type of wall and divertor materials, confinement regime (all H-modes, ELMy H or ELM-free) and ITER-like constraints. Apart from ordinary least squares, two other, robust regression techniques are applied, which take into account uncertainty on all variables. Regression on data from individual devices shows that, generally, the confinement dependence on density and the power degradation are weakest in the fully metallic devices. Using the multi-machine scalings, predictions are made of the confinement time in a standard ELMy H-mode scenario in ITER. The uncertainty on the scaling parameters is discussed with a view to practically useful error bars on the parameters and predictions. One of the derived scalings for ELMy H-modes on an ITER-like subset is studied in particular and compared to the IPB98(y,2) confinement scaling in engineering and dimensionless form. Transformation of this new scaling from engineering variables to dimensionless quantities is shown to result in large error bars on the dimensionless scaling. Regression analysis in the space of dimensionless variables is therefore proposed as an alternative, yielding acceptable estimates for the dimensionless scaling. The new scaling, which is dimensionally correct within the uncertainties, suggests that some dependencies of confinement in the multi- machine database can be reconciled with parameter scans in individual devices. This includes vanishingly small dependence of confinement on line-averaged density and normalized plasma pressure (β), as well as a noticeable, positive dependence on effective atomic mass and plasma triangularity. Extrapolation of this scaling to ITER yields a somewhat lower confinement time compared to the IPB98(y, 2) prediction, possibly related to the considerably weaker dependence on major radius in the new scaling (slightly above linear). Further studies are needed to compare more flexible regression models with the power law used here. In addition, data from more devices concerning possible ‘hidden variables’ could help to determine their influence on confinement, while adding data in sparsely populated areas of the parameter space may contribute to further disentangling some of the global confinement dependencies in tokamak plasmas.

Database↗
DOE OSTI2020

Conformation and dynamics of ring polymers under symmetric thin film confinement

Understanding the structure and dynamics of polymers under confinement has been of widespread interest, and one class of polymers that have received comparatively little attention under confinement is that of ring polymers. The properties of non-concatenated ring polymers can also be important in biological fields because ring polymers have been proven to be a good model to study DNA organization in the cell nucleus. From our previous study, linear polymers in a cylindrically confined polymer melt were found to segregate from each other as a result of the strong correlation hole effect that is enhanced by the confining surfaces. By comparison, our subsequent study of linear polymers in confined thin films at similar levels of confinements found only the onset of segregation. Here, we use molecular dynamics simulation to investigate the chain conformations and dynamics of ring polymers under planar (1D) confinement as a function of film thickness. Our results show that conformations of ring polymers are similar to the linear polymers under planar confinement, except that ring polymers are less compressed in the direction normal to the walls. While we find that the correlation hole effect is enhanced under confinement, it is not as pronounced as the linear polymers under 2D confinement. Finally, we show that chain dynamics far above Tg are primarily affected by the friction from walls based on the monomeric friction coefficient we get from the Rouse mode analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Turbulence link to L-mode, I-mode, and H-mode confinement in the DIII-D tokamak

Understanding the physics of low-confinement (L-), improved-confinement (I-), and high-confinement (H-) modes is critical for fusion reactors. The finding herein reports observations of two types of turbulence coexisting near the L-mode edge, one magnetohydrodynamic (MHD)-like and another micro-tearing mode (MTM)-like, linked to the H-mode and I-mode confinement in the DIII-D tokamak. Ion-scale magnetic and density turbulence is measured using a Faraday-effect radial-interferometer-polarimeter and beam-emission-spectroscopy (BES). Broadband turbulence spectra of up to ~600 kHz are observed in two discharges where transitions between L-mode, I-mode, and H-mode occurs. Turbulence is found to be inversely correlated with confinement, meaning lower turbulence power at higher confinement. Distinctively, the high-frequency (HF, >~100 kHz) magnetic turbulence power changes by the most (55%) during transitions primarily involving energy confinement change, whereas the low-frequency (LF, <~100 kHz) magnetic and density turbulence power changes by the most (80%) during transitions primarily involving particle confinement change. The LF turbulence amplitude oscillates with and leads to deuterium-alpha emission oscillations before an H-mode. These results imply that HF turbulence mainly affects energy confinement whereas LF turbulence can affect particle confinement. The magnetic and density turbulence exhibits coherence up to 0.6 and cross-phase magnitude close to π/2 in most cases, suggesting they have a common origin in both the LF and HF ranges. BES suggests that LF turbulence resides at the edge (ρ = 0.95) and HF turbulence can be at the outer core (ρ = 0.8) or edge (ρ = 0.95). Comparisons of measurements, theory, and gyrokinetic simulations suggest that HF turbulence is MTM-like in all cases, whereas LF turbulence is more consistent with MHD-like modes and the exact instability might change during transitions—except that a drift-wave origin is possible in a low collisionality H-mode. These results suggest that the H-mode involves suppressed MHD-like turbulence, whereas the I-mode mitigates MTM-like turbulence along with largely unchanged MHD-like turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Failure in Confined Brazilian Tests on Sandstone

Strength of rocks in the confined tension region, where the minimum principal stress is tensile, has only infrequently been measured and is not well understood. Quasi-static confined Brazilian tests under a range of confining stresses (2.76 to 27.58 MPa) where used to determine the strength of sandstone in the confined tension region. The test results indicate that the strength in the confined tension region was a strong function of the intermediate principal stress: increasing the intermediate principal stress significantly increased the strength of the sandstone. The strength data were well fit by the Mogi–Coulomb criterion, which accounts for the intermediate principal stress. Unconfined Brazilian strength data were not well fit to the Mogi–Coulomb criterion derived from the confined Brazilian test data, consistent with a transition from tensile to shear processes dominating failure with increasing confining pressure. Observations of post-failure fracture surfaces reveal more indication of shear processes with increasing confining pressure. Numerical simulations from combined finite-discrete element method are compared to the experimental results and reflect similar conditions for failure compared to the experimental tests in the confined tension region.

42 ENGINEERING↗