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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Symmetry, Confinement, and the Higgs Phase

We show that the Higgs and confinement phases of a gauge Higgs theory, with the Higgs field in the fundamental representation of the gauge group, are distinguished both by a broken or unbroken realization of the global center subgroup of the gauge group, and by the type of confinement in each phase. This is color confinement in the Higgs phase, and a stronger property, which we call “separation-of-charge” confinement, in the confining phase.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Directing the Rate‐Enhancement for Hydronium Ion Catalyzed Dehydration via Organization of Alkanols in Nanoscopic Confinements

Abstract Alkanol dehydration rates catalyzed by hydronium ions are enhanced by the dimensions of steric confinements of zeolite pores as well as by intraporous intermolecular interactions with other alkanols. The higher rates with zeolite MFI having pores smaller than those of zeolite BEA for dehydration of secondary alkanols, 3‐heptanol and 2‐methyl‐3‐hexanol, is caused by the lower activation enthalpy in the tighter confinements of MFI that offsets a less positive activation entropy. The higher activity in BEA than in MFI for dehydration of a tertiary alkanol, 2‐methyl‐2‐hexanol, is primarily attributed to the reduction of the activation enthalpy by stabilizing intraporous interactions of the C β ‐H transition state with surrounding alcohol molecules. Overall, we show that the positive impact of zeolite confinements results from the stabilization of transition state provided by the confinement and intermolecular interaction of alkanols with the transition state, which is impacted by both the size of confinements and the structure of alkanols in the E1 pathway of dehydration.

Shetty, Manish↗
DOE OSTI2025

Enhancing anomalous Hall effect with suppressed ferromagnetism in the SrTiO 3 -confined bilayer heterostructure of ultrathin SrRuO 3 and SrIrO 3

Ferromagnetism is an essential ingredient for anomalous Hall effect. SrRuO 3 is a representative ferromagnetic oxide that exhibits anomalous Hall effect even down to the monolayer confinement limit. Paramagnetic metal SrIrO 3 , on the other hand, becomes an antiferromagnetic insulator when confined to a monolayer. Here, in this study, we show that, by forming a confined bilayer structure of SrRuO 3 and SrIrO 3 monolayers with SrTiO 3 spacers, the anomalous Hall effect is significantly enhanced while the ferromagnetism as well as the perpendicular magnetic anisotropy are suppressed. These effects originate from interfacial Ru–Ir hybridization that modifies the electronic structure in the vicinity of the Fermi level. Our work demonstrates that confined bilayer heterostructure is an useful design for exploring the synergistic combination of interfacial coupling and quantum confinement of complex oxides.

anomalous hall effect↗
DOE OSTI2021

Microscopic assessment of ASR-affected concrete under confinement conditions

The Damage Rating Index (DRI), a semi-quantitative microscopic procedure, has been successfully used to describe alkali-silica reaction (ASR) damage development of concrete under “free expansion” conditions. Yet, the confinement impact on ASR-induced cracks' generation and propagation has not been fully investigated. This work aims to understand the influence of confinement on ASR development through the DRI. Eighteen concrete blocks incorporating a highly reactive coarse aggregate and distinct reinforcement configurations were manufactured, stored in conditions enabling ASR development, and monitored over time. Two expansion levels were selected for analysis (0.08% and 0.15%) and once reached, cores were extracted from three different directions (longitudinal, transverse and vertical) and the DRI conducted on those. Results demonstrate that ASR-induced expansion and deterioration change according to the direction and confinement configuration. Moreover, distinct crack features and orientations are generated in confined concrete, which attests that ASR displays different damage mechanisms under free and confinement conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effect of spatial confinement on magnetic hyperthermia via dipolar interactions in Fe3O4 nanoparticles for biomedical applications

In this work, the effect of nanoparticle confinement on the magnetic relaxation of iron oxide (Fe3O4) nanoparticles (NP) was investigated by measuring the hyperthermia heating behavior in high frequency alternating magnetic field. Three different Fe3O4 nanoparticle systems having distinct nanoparticle configurations were studied in terms of magnetic hyperthermia heating rate and DC magnetization. All magnetic nanoparticle (MNP) systems were constructed using equivalent ~10nm diameter NP that were structured differently in terms of configuration, physical confinement, and interparticle spacing. The spatial confinement was achieved by embedding the Fe3O4 nanoparticles in the matrices of the polystyrene spheres of 100 nm, while the unconfined was the free Fe3O4 nanoparticles well-dispersed in the liquid via PAA surface coating. Assuming the identical core MNPs in each system, the heating behavior was analyzed in terms of particle freedom (or confinement), interparticle spacing, and magnetic coupling (or dipole-dipole interaction). DC magnetization data were correlated to the heating behavior with different material properties. Analysis of DC magnetization measurements showed deviation from classical Langevin behavior near saturation due to dipole interaction modification of the MNPs resulting in a high magnetic anisotropy. It was found that the Specific Absorption Rate (SAR) of the unconfined nanoparticle systems were significantly higher than those of confined (the MNPs embedded in the polystyrene matrix). This increase of SAR was found to be attributable to high Néel relaxation rate and hysteresis loss of the unconfined MNPs. It was also found that the dipole-dipole interactions can significantly reduce the global magnetic response of the MNPs and thereby decrease the SAR of the nanoparticle systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Temperature-Dependent Constrained Diffusion of Micro-Confined Alkylimidazolium Chloride Ionic Liquids

Alkylimidazolium chloride ionic liquids (ILs) have many uses in a variety of separation systems, including micro-confined separation systems. To understand the separation mechanism in these systems, the diffusion properties of analytes in ILs under relevant operating conditions, including micro-confinement dimension and temperature, should be known. For example, separation efficiencies for various IL-based microextraction techniques are dependent on the sample volume and temperature. Temperature-dependent (20–100 °C) fluorescence recovery after photobleaching (FRAP) was utilized to determine the diffusion properties of a zwitterionic, hydrophilic dye, ATTO 647, in alkylimidazolium chloride ILs in micro-confined geometries. These micro-confined geometries were generated by sandwiching the IL between glass substrates that were separated by ~1 to 100 μm. From the measured temperature-dependent FRAP data, we note alkyl chain length-, thickness-, and temperature-dependent diffusion coefficients, with values ranging from 0.021 to 46 μm 2 /s. Deviations from Brownian diffusion are observed at lower temperatures and increasingly less so at elevated temperatures; the differences are attributed to alterations in intermolecular interactions that reduce temperature-dependent nanoscale structural heterogeneities. Furthermore, the temperature- and thickness-dependent data provide a useful foundation for efficient design of micro-confined IL separation systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Role of Confinement on Adsorption and Dynamics of Ethane and an Ethane–CO 2 Mixture in Mesoporous CPG Silica

It was found that ethane is confined to mineral and organic pores in certain shale formations. Effects of confinement on structural and dynamic properties of ethane in mesoporous controlled pore glass (CPG) were studied by gravimetric adsorption and quasi-elastic neutron scattering (QENS) measurements. The obtained isotherms and scattering data complement each other by quantifying the relative strength of the solid–fluid interactions and the transport properties of the fluid under confinement, respectively. We used a magnetic suspension balance to measure the adsorption isotherms at two temperatures and over a range of pressures corresponding to a bulk density range of 0.01–0.35 g/cm 3 . Key confinement effects were highlighted through differences between isotherms for the two pore sizes. A comparison was made with previously published isotherms for CO 2 on the same CPG materials. Behavior of ethane in the smaller pore size was probed further using quasi-elastic neutron scattering. By extracting the self-diffusivity and residence time, we were able to study the effect of pressure and transition from gaseous to supercritical densities on the dynamics of confined ethane. Moreover, a temperature variation QENS study was also completed with pure ethane and a CO 2 –ethane mixture. Activation energies extracted from the Arrhenius plots show the effects of CO 2 addition on ethane mobility.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mesoscale Confinement Effects and Emergent Quantum Interference in Titania Antidot Thin Films

The effect of confinement on electron and ion transport in oxide films is of interest both fundamentally and technologically for the design of next-generation electronic devices. In metal oxides with mobile ions and vacancies, it is the interplay of the different modes of charge transport and the corresponding current–voltage signatures that is of interest. We developed a patterned structure in titania films, with feature sizes of 11–20 nm, that allow us to explore confined transport. In this study, we describe how confinement changes the competing charge transport mechanisms, the patterned antidot array leads to displacement fields and confines the charge density that results in modified and emergent electron transport with an increase in conductivity. This emergent behavior can be described by considering electron interference effects. Characterization of the charge transport with electron holography and impedance spectroscopy, and through comparison with modeling, show that nanoscale confinement is a way to control quantum interference.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Mild-Temperature Supercritical Water Confined in Hydrophobic Metal–Organic Frameworks

Fluids under extreme confinement show characteristics significantly different from those of their bulk counterpart. This work focuses on water confined within the complex cavities of highly hydrophobic metal–organic frameworks (MOFs) at high pressures. A combination of high-pressure intrusion–extrusion experiments with molecular dynamic simulations and synchrotron data reveals that supercritical transition for MOF-confined water takes place at a much lower temperature than in bulk water, ~250 K below the reference values. This large shifting of the critical temperature (T c ) is attributed to the very large density of confined water vapor in the peculiar geometry and chemistry of the cavities of Cu 2 tebpz (tebpz = 3,3',5,5'-tetraethyl-4,4'-bipyrazolate) hydrophobic MOF. This is the first time the shift of Tc is investigated for water confined within highly hydrophobic nanoporous materials, which explains why such a large reduction of the critical temperature was never reported before, neither experimentally nor computationally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Confinement of excited states in two-dimensional, in-plane, quantum heterostructures

Two-dimensional (2D) semiconductors are promising candidates for optoelectronic application and quantum information processes due to their inherent out-of-plane 2D confinement. In addition, they offer the possibility of achieving low-dimensional in-plane exciton confinement, similar to zero-dimensional quantum dots, with intriguing optical and electronic properties via strain or composition engineering. However, realizing such laterally confined 2D monolayers and systematically controlling size-dependent optical properties remain significant challenges. Here, we report the observation of lateral confinement of excitons in epitaxially grown in-plane MoSe 2 quantum dots (~15-60 nm wide) inside a continuous matrix of WSe 2 monolayer film via a sequential epitaxial growth process. Various optical spectroscopy techniques reveal the size-dependent exciton confinement in the MoSe 2 monolayer quantum dots with exciton blue shift (12-40 meV) at a low temperature as compared to continuous monolayer MoSe 2 . Finally, single-photon emission (g 2 (0) ~ 0.4) was also observed from the smallest dots at 1.6 K. Our study opens the door to compositionally engineered, tunable, in-plane quantum light sources in 2D semiconductors.

42 ENGINEERING↗
DOE OSTI2023

The crystal orientation of THF clathrates in nano-confinement by in situ polarized Raman spectroscopy

Gas hydrates form at high pressure and low temperatures in marine sediments and permafrost regions of the earth. Despite forming in nanoporous structures, gas hydrates have been extensively studied only in bulk. Understanding nucleation and growth of gas hydrates in nonporous confinement can help create ways for storage and utilization as a future energy source. Herein, we introduce a new method for studying crystal orientation/tilt during tetrahydrofuran (THF) hydrate crystallization under the influence of nano-confinement using polarized Raman spectroscopy. Uniform cylindrical nanometer size pores of anodic aluminum oxide (AAO) are used as a model nano-confinement, and hydrate experiments are performed in a glass microsystem for control of the flash hydrate nucleation kinetics and analysis via in situ polarized Raman spectroscopy. The average THF hydrate crystal tilt of 56 ± 1° and 30.5 ± 0.5° were observed for the 20 nm and 40 nm diameter pores, respectively. Crystal tilt observed in 20 and 40-nanometer-size pores was proportional to the pore diameter, resulting in lower tilt relative to the axis of the confinement at larger diameter pores. Finally, the results indicate that the hydrates nucleation and growth mechanism can depend on the nanoconfinement size. A 1.6 ± 0.01 °C to 1.8 ± 0.01 °C depression in melting point compared to the bulk is predicted using the Gibbs–Thomson equation as a direct effect of nucleation in confinement on the hydrate properties.

25 ENERGY STORAGE↗
DOE OSTI2023

Hydrodynamics of a multicomponent vesicle under strong confinement

Herein we numerically investigate the hydrodynamics and membrane dynamics of a multicomponent vesicle in two strongly confined geometries. This serves as a simplified model for red blood cells undergoing large deformations while traversing narrow constrictions. We propose a new parameterization for the bending modulus that remains positive for all lipid phase parameter values. For a multicomponent vesicle passing through a stenosis, we establish connections between various properties: lipid phase coarsening, size and flow profile of the lubrication layers, excess pressure, and the tank-treading velocity of the membrane. For a multicomponent vesicle passing through a contracting channel, we find that the lipid always phase separates so that the vesicle is stiffer in the front as it passes through the constriction. For both cases of confinement we find that lipid coarsening is arrested under strong confinement, and resumes at a high rate upon relief from extreme confinement. The results may be useful for efficient sorting lipid domains using microfluidic flows by controlled release of vesicles passing through strong confinement.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Dynamics of laser-blow-off induced Li plume in confined geometry

Dynamics of Li plasma plume created by laser-blow-off technique in air ambient is reported. Plasma plume dynamics and its optical emission are investigated in planar and confined geometries using time resolved shadowgraph imaging and optical emission spectroscopy. Significant differences in the plasma characteristics in confined geometry are quantitatively investigated by comparing the plasma parameters (temperature and density) in free expansion and confined geometry configurations. Dynamics and physical parameters of the primary as well as the reflected shock waves (in confined geometry) and their interactions with expanding plasma are briefly addressed. A large enhancement in the emission intensities of Li I 610.3 nm (2p {sup 2}P{sub 1/2,3/2}← 3d {sup 2}P{sub 3/2,5/2}) and 670.8 nm (2s {sup 2}S{sub 1/2}← 2p {sup 2}P{sub 1/2,3/2}) is correlated with the shock wave dynamics in the two geometries. Strong self reversal in the neutral emission infers an increase in the population density of neutrals within the confined plasma plume.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Anomalous dynamics of aqueous solutions of di-propylene glycol methylether confined in MCM-41 by quasielastic neutron scattering

The molecular dynamics of solutions of di-propylene glycol methylether (2PGME) and H{sub 2}O (or D{sub 2}O) confined in 28 Å pores of MCM-41 have been studied by quasielastic neutron scattering and differential scanning calorimetry over the concentration range 0–90 wt.% water. This system is of particular interest due to its pronounced non-monotonic concentration dependent dynamics of 2PGME in the corresponding bulk system, showing the important role of hydrogen bonding for the dynamics. In this study we have elucidated how this non-monotonic concentration dependence is affected by the confined geometry. The results show that this behaviour is maintained in the confinement, but the slowest diffusive dynamics of 2PGME is now observed at a considerably higher water concentration; at 75 wt.% water in MCM-41 compared to 30 wt.% water in the corresponding bulk system. This difference can be explained by an improper mixing of the two confined liquids. The results suggest that water up to a concentration of about 20 wt.% is used to hydrate the hydrophilic hydroxyl surface groups of the silica pores, and that it is only at higher water contents the water becomes partly mixed with 2PGME. Hence, due to this partial micro-phase separation of the two liquids larger, and thereby slower relaxing, structural entities of hydrogen bonded water and 2PGME molecules can only be formed at higher water contents than in the bulk system. However, the Q-dependence is unchanged with confinement, showing that the nature of the molecular motions is preserved. Thus, there is no indication of localization of the dynamics at length scales of less than 20 Å. The dynamics of both water and 2PGME is strongly dominated by translational diffusion at a temperature of 280 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Effects of angular confinement and concentration to realistic solar cells

In standard solar cells, light impinges under a very small angular range, whereas the solar cell emits light into the whole half space. Due to this expansion of etendué, entropy is generated, which limits the maximal efficiency of solar cells. This limit can be overcome by either increasing the angle of incidence by concentration or by decreasing the angle of emission by an angularly confining element or by a combination of both. In an ideal solar cell with radiative recombination as the only loss mechanism, angular confinement and concentration are thermodynamically equivalent. It is shown that concentration in a device, where non-radiative losses such as Shockley-Read-Hall and Auger recombination are considered, is not equivalent to angular confinement. As soon as non-radiative losses are considered, the gain in efficiency due to angular confinement drops significantly in contrast to the gain caused by concentration. With the help of detailed balance calculations, it is furthermore shown that angular confinement can help to increase the efficiency of solar cells under concentrated sunlight even if no measurable gain is expected for the solar cell under 1-sun-illumination. Our analysis predicts a relative gain of 3.14% relative in efficiency for a realistic solar cell with a concentration factor of 500.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Effects of confinement on anomalies and phase transitions of core-softened fluids

We use molecular dynamics simulations to study how the confinement affects the dynamic, thermodynamic, and structural properties of a confined anomalous fluid. The fluid is modeled using an effective pair potential derived from the ST4 atomistic model for water. This system exhibits density, structural, and dynamical anomalies, and the vapor-liquid and liquid-liquid critical points similar to the quantities observed in bulk water. The confinement is modeled both by smooth and structured walls. The temperatures of extreme density and diffusion for the confined fluid show a shift to lower values while the pressures move to higher amounts for both smooth and structured confinements. In the case of smooth walls, the critical points and the limit between fluid and amorphous phases show a non-monotonic change in the temperatures and pressures when the nanopore size is increase. In the case of structured walls, the pressures and temperatures of the critical points varies monotonically with the pore size. Our results are explained on basis of the competition between the different length scales of the fluid and the wall-fluid interaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

An EQT-cDFT approach to determine thermodynamic properties of confined fluids

We present a continuum-based approach to predict the structure and thermodynamic properties of confined fluids at multiple length-scales, ranging from a few angstroms to macro-meters. The continuum approach is based on the empirical potential-based quasi-continuum theory (EQT) and classical density functional theory (cDFT). EQT is a simple and fast approach to predict inhomogeneous density and potential profiles of confined fluids. We use EQT potentials to construct a grand potential functional for cDFT. The EQT-cDFT-based grand potential can be used to predict various thermodynamic properties of confined fluids. In this work, we demonstrate the EQT-cDFT approach by simulating Lennard-Jones fluids, namely, methane and argon, confined inside slit-like channels of graphene. We show that the EQT-cDFT can accurately predict the structure and thermodynamic properties, such as density profiles, adsorption, local pressure tensor, surface tension, and solvation force, of confined fluids as compared to the molecular dynamics simulation results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Structure, thermodynamic properties, and phase diagrams of few colloids confined in a spherical pore

We study a system of few colloids confined in a small spherical cavity with event driven molecular dynamics simulations in the canonical ensemble. The colloidal particles interact through a short range square-well potential that takes into account the basic elements of attraction and excluded-volume repulsion of the interaction among colloids. We analyze the structural and thermodynamic properties of this few-body confined system in the framework of inhomogeneous fluids theory. Pair correlation function and density profile are used to determine the structure and the spatial characteristics of the system. Pressure on the walls, internal energy, and surface quantities such as surface tension and adsorption are also analyzed for a wide range of densities and temperatures. We have characterized systems from 2 to 6 confined particles, identifying distinctive qualitative behavior over the thermodynamic plane T − ρ, in a few-particle equivalent to phase diagrams of macroscopic systems. Applying the extended law of corresponding states, the square well interaction is mapped to the Asakura-Oosawa model for colloid-polymer mixtures. We link explicitly the temperature of the confined square-well fluid to the equivalent packing fraction of polymers in the Asakura-Oosawa model. Using this approach, we study the confined system of few colloids in a colloid-polymer mixture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗