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At least 469 records · Page 26

The metamorphosis of semi-classical mechanisms of confinement: from monopoles on ℝ 3 × S 1 to center-vortices on ℝ 2 × T 2

There are two distinct regimes of Yang-Mills theory where we can demonstrate confinement, the existence of a mass gap, and the multi-branch structure of the effective potential as a function of the theta angle using a reliable semi-classical calculation. The two regimes are deformed Yang-Mills theory on ℝ 3 × S 1 , and Yang-Mills theory on ℝ 2 × T 2 where the torus is threaded by a ’t Hooft flux. The weak coupling regime is ensured by the small size of the circle or torus. In the first case the confinement mechanism is related to self-dual monopoles, whereas in the second case self-dual center-vortices play a crucial role. These two topological objects are distinct. In particular, they have different mutual statistics with Wilson loops. On the other hand, they carry the same topological charge and action. We consider the theory on ℝ × T 2 × S 1 and extrapolate both the monopole and vortex regimes to a quantum mechanical domain, where a cross-over takes place. Both sides of the cross-over are described by a deformed ℤ N TQFT. On ℝ 2 × S 1 × S 1 , we derive an effective field theory (EFT) of vortices from the EFT of monopoles in the presence of a ’t Hooft flux. This construction is based on a two-stage Higgs mechanism, reducing SU(N) to U(1) N−1 in 3d first, followed by reduction to a ℤ N EFT in 2d in the second step. This result shows how monopoles transmute into center-vortices, and suggests adiabatic continuity between the two confinement mechanisms. The basic mechanism is flux fractionalization: the magnetic flux of the monopoles splits up and is collimated in such a way that 2d Wilson loops detect it as a center vortex.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Influence of confined phonon for the different models in GaAs quantum wells on the optically detected electrophonon resonance linewidth

In this work, we use method of the operator projection to study in detail the influence of phonon confinement, which depicted in the Huang-Zhu models, Ridley’s guided, and Fuchs–Kliewer slab on the optically detected electrophonon resonance (ODEPR) effect and ODEPR linewidth in square quantum wells. In addition, the ODEPR linewidths the same as functions of the width of well and temperature are also achieved. By numerical calculations for quantum well of the GaAs, we can see that the linewidth reduces with respect to the width of the well and raises with temperature for the cases of bulk and confined phonons. Moreover, we cannot ignore the important role of the influence of phonon confinement in the narrow area of the width of well (L{sub z}<10 nm), when considering the ODEPR linewidths.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Influence of the electromagnetic field on the transition of a two-level system in a Gaussian confinement potential with LO phonon and of thickness effects

In this paper, the asymmetric Gaussian confinement potential and the parabolic confinement potential (PCP) are selected to describe the along growth direction and perpendicular to growth direction confinement potential (PC) of electron in a disk quantum dot, respectively. The phonons mean number and the energies of the ground and first excited states of the electron in a quantum dot with the polarization and the thickness effect are investigated by using Lee–Low–Pines unitary transformation and the Pekar-type variational method, and on the basis of the Fermi Golden Rule, the transition of the electron caused by the electromagnetic field is discussed. Our numerical results have displayed that the electric field and the magnetic field are an indispensable condition for the induced polaron transition. The weak electric field has a strong regulatory function on the transition. The influence of the well width L and the well depth V{sub 0} of the AGFCP on the mean number of phonons, energies and transition are important and interesting; it is also found in this work that the AGFCP is better than PCP in explaining the quantum size effect of QDs and modulating electron transition properties, respectively. This quantum system can be employed as a two-level quantum qubit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

New Insights into Color Confinement, Hadron Dynamics, Spectroscopy, and Jet Hadronization from Light-Front Holography and Superconformal Algebra

A fundamental problem in hadron physics is to obtain a relativistic color-confining, first approximation to QCD which can predict both hadron spectroscopy and the frame-independent light-front (LF) wavefunctions underlying hadron dynamics. The QCD Lagrangian with zero quark mass has no explicit mass scale; the classical theory is conformally invariant. Thus, a fundamental problem is to understand how the mass gap and ratios of masses – such as mρ/mp – can arise in chiral QCD. De Alfaro, Fubini, and Furlan have made an important observation that a mass scale can appear in the equations of motion without affecting the conformal invariance of the action if one adds a term to the Hamiltonian proportional to the dilatation operator or the special conformal operator and rescales the time variable. If one applies the same procedure to the light-front Hamiltonian, it leads uniquely to a confinement potential κ 4 ζ 2 for mesons, where ζ 2 is the LF radial variable conjugate to the $q\bar{q}$ invariant mass squared. The same result, including spin terms, is obtained using light-front holography – the duality between light-front dynamics and AdS 5 , the space of isometries of the conformal group if one modifies the action of AdS 5 by the dilaton e $κ^2$ z$^2$ in the fifth dimension z . When one generalizes this procedure using superconformal algebra, the resulting light-front eigensolutions predict unified Regge spectroscopy of meson, baryon, and tetraquarks, including remarkable supersymmetric relations between the masses of mesons and baryons of the same parity. One also predicts observables such as hadron structure functions, transverse momentum distributions, and the distribution amplitudes defined from the hadronic light-front wavefunctions. The mass scale κ underlying confinement and hadron masses can be connected to the parameter Λ $\overline{MS}$ in the QCD running coupling by matching the nonperturbative dynamics to the perturbative QCD regime. The result is an effective coupling α s (Q 2 ) defined at all momenta. Lastly, the matching of the high and low momentum transfer regimes also determines a scale Q 0 which sets the interface between perturbative and nonperturbative hadron dynamics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Dynamics of harmonically-confined systems: Some rigorous results

In this paper we consider the dynamics of harmonically-confined atomic gases. We present various general results which are independent of particle statistics, interatomic interactions and dimensionality. Of particular interest is the response of the system to external perturbations which can be either static or dynamic in nature. We prove an extended Harmonic Potential Theorem which is useful in determining the damping of the centre of mass motion when the system is prepared initially in a highly nonequilibrium state. We also study the response of the gas to a dynamic external potential whose position is made to oscillate sinusoidally in a given direction. We show in this case that either the energy absorption rate or the centre of mass dynamics can serve as a probe of the optical conductivity of the system. -- Highlights: •We derive various rigorous results on the dynamics of harmonically-confined atomic gases. •We derive an extension of the Harmonic Potential Theorem. •We demonstrate the link between the energy absorption rate in a harmonically-confined system and the optical conductivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

An experimental investigation on the CO 2 storage capacity of the composite confining system

Assuring secure containment of stored CO 2 is of paramount importance—for climate change mitigation, for permitting, and for reassuring the public. Regional seals, such as those sealing petroleum accumulations, have proven to be effective for securing CO 2 . However, the goal of permanent sequestration can also be satisfied with “composite confining systems” consisting of multiple, possibly discontinuous flow barriers that, in aggregate, create a system with very high permeability anisotropy and effectively retard the vertical migration of CO 2 . This study focuses on investigating the barrier characteristics necessary for effective containment of CO 2 , using both physical flow experiments and modified invasion percolation simulations. The simulations are calibrated to the physical experiments and are used to further extend the analysis. Results show that for a composite confining system, a) even barriers with low capillary entry pressure contrast to the underlying flow unit can divert rising CO 2 ; b) curved or anticlinal barrier topography can enhance CO 2 trapping; c) fining-upward gradations make little difference to barrier effectiveness or CO 2 retention; d) longer barriers retain more CO 2 regardless of barrier topography. Finally, field-scale simulations have demonstrated the importance of barrier length for increasing CO 2 storage capacity. Furthermore, the results presented can be used to inform the development of new screening criteria for characterization and effectiveness of composite confining systems.

58 GEOSCIENCES↗

Confined Ni-In intermetallic alloy nanocatalyst with excellent coking resistance for methane dry reforming

Carbon dioxide and methane are two main greenhouse gases which are contributed to serious global warming. Fortunately, dry reforming of methane (DRM), a very important reaction developed decades ago, can convert these two major greenhouse gases into value-added syngas or hydrogen. The main problem retarding its industrialization is the seriously coking formation upon the nickel-based catalysts. Herein, a series of confined indium-nickel (In-Ni) intermetallic alloy nanocatalysts (In x Ni@SiO 2 ) have been prepared and displayed superior coking resistance for DRM reaction. The sample containing 0.5 wt.% of In loading (In 0.5 Ni@SiO 2 ) shows the best balance of carbon deposition resistance and DRM reactivity even after 430 h long term stability test. The boosted carbon resistance can be ascribed to the confinement of core–shell structure and to the transfer of electrons from Indium to Nickel in In-Ni intermetallic alloys due to the smaller electronegativity of In. Additionally, both the silica shell and the increase of electron cloud density on metallic Ni can weaken the ability of Ni to activate C–H bond and decrease the deep cracking process of methane. The reaction over the confined InNi intermetallic alloy nanocatalyst was conformed to the Langmuir-Hinshelwood (L-H) mechanism revealed by in situ diffuse reflectance infrared Fourier transform spectroscopy (in-situ DRIFTS). This work provides a guidance to design high performance coking resistance catalysts for methane dry reforming to efficiently utilize these two main greenhouse gases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electronic tuning of confined sub-nanometer cobalt oxide clusters boosting oxygen catalysis and rechargeable Zn–air batteries.

Reasonable design of robust bifunctional oxygen catalysts from an electronic structure perspective is intriguing and challenging for the development of high active rechargeable zinc-air batteries (ZABs). In this study, the favorable regulation of the electronic structure of the cobalt oxide nanoclusters was firstly predicted by density functional theory (DFT) simulation, and then experimentally verified by confining sub-nanometer CoOx clusters (0.86 nm) into the small pore of ZIF-8 derived N-doped nanomaterials (PNC) using a microporous MOFs confinement strategy. The confined effect of the MOF micropores not only enhanced the stability of the subnanometer cobalt oxide clusters, but also make it coupled with Co-Nx to further regulate the electronic structure of the former, synergistic resulting in enhanced ORR/OER actives. As a result, the optimized 0.05CoOx@PNC catalyst demonstrates outstanding bifunctional oxygen performance with a smaller potential gap of 0.67 V. Moreover, the rechargeable Zn-air batteries integrated 0.05CoOx@PNC air cathode displays encouraging performance with a peak power density of 157.1 mW cm(-2), a specific capacity of 887 mAh g(Zn)(-1)at 10 mA cm(-2) and long-term cyclability for over 200 h, significantly outperforming the benchmark electrode couple consisted of Pt/C/RuO2. DFT calculation further revealed that reducing particle size and coupling with Co-N could effectively regulate the charge distribution of CoOx nanoclusters and downshift the D-band center of Co adsorption sites in CoOx nanoclusters, which reduced the reaction barrier of intermediate O-2* and OH* and ORR/ OER over potential, thus accelerating the overall ORR/OER kinetic process. This work offers a novel reference for the construction of a robust sub-nanometer cluster catalysts in the field of ZABs.

Bifunctional oxygen electrocatalysts↗

Estimating diffusion coefficients of shale oil, gas, and condensate with nano-confinement effect

Molecular diffusion plays an important role in oil and gas migration in tight shale formations. However, there are insufficient reference data in the literature to specify the diffusion coefficients within porous media. This study aims at calculating diffusion coefficients of shale gas, shale condensate, and shale oil at reservoir conditions with CO 2 injection for EOR/EGR. The large nano-confinement effects including large gas-oil capillary pressure and critical property shifts could alter the phase behaviors. This paper estimates the diffusivities of shale fluids in nanometer-scale shale rock from two perspectives: 1) examining the shift of diffusivity caused by nanopore confinement effects from phase change (phase composition and fluid property) perspective, and 2) calculating the effective diffusion coefficient in porous media by incorporating rock intrinsic properties (porosity and tortuosity factor). The tortuosity is obtained by using tortuosity-porosity relations as well as the measured tortuosity of shale from 3D imaging techniques. The results indicated that nano-confinement effects could affect the diffusion coefficient through altering the phase properties, such as phase compositions and densities. Compared to bulk phase diffusivity, the effective diffusion coefficient in porous shale rock is reduced by 10 2 to 10 4 times as porosity decreases from 0.1 to 0.03.

04 OIL SHALES AND TAR SANDS↗

Structural Anomalies and Electronic Properties of an Ionic Liquid under Nanoscale Confinement

Ionic liquids (ILs) promise far greater electrochemical performance compared to aqueous systems, yet key physicochemical properties governing their assembly at interfaces within commonly used graphitic nanopores remain poorly understood. Here, we combine synchrotron X-ray scattering with first-principles molecular dynamics simulations to unravel key structural characteristics of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([TFSI] – ) ionic liquids confined in carbon slit pores. X-ray scattering reveals selective pore filling due to size exclusion, while filled pores exhibit disruption in the IL intermolecular structure, the extent of which increases for narrower slit pores. First-principles simulations corroborate this finding and quantitatively describe how perturbations in the local IL structure, particularly the hydrogen-bond network, depend strongly on the degree of confinement. Despite significant deviations in structure under confinement, electrochemical stability remains intact, which is important for energy storage based on nanoporous carbon electrodes (e.g., supercapacitors).

36 MATERIALS SCIENCE↗

Confinement Effects on Proton Transfer in TiO 2 Nanopores from Machine Learning Potential Molecular Dynamics Simulations

Improved understanding of proton transfer in nanopores is critical for a wide range of emerging applications, yet experimentally probing mechanisms and energetics of this process remains a significant challenge. To help reveal details of this process, we developed and applied a machine learning potential derived from first-principles calculations to examine water reactivity and proton transfer in TiO 2 slit-pores. Here, we find that confinement of water within pores smaller than 0.5 nm imposes strong and complex effects on water reactivity and proton transfer. Although the proton transfer mechanism is similar to that at a TiO 2 interface with bulk water, confinement reduces the activation energy of this process, leading to more frequent proton transfer events. This enhanced proton transfer stems from the contraction of oxygen–oxygen distances dictated by the interplay between confinement and hydrophilic interactions. Our simulations also highlight the importance of the surface topology, where faster proton transport is found in the direction where a unique arrangement of surface oxygens enables the formation of an ordered water chain. In a broader context, our study demonstrates that proton transfer in hydrophilic nanopores can be enhanced by controlling pore size, surface chemistry, and topology.

36 MATERIALS SCIENCE↗

Confined Water in Layered Silicates: The Origin of Anomalous Thermal Expansion Behavior in Calcium-Silicate-Hydrates

Water, under conditions of nanoscale confinement, exhibits anomalous dynamics, and enhanced thermal deformations, which may be further enhanced when such water is in contact with hydrophilic surfaces. Such heightened thermal deformations of water could control the volume stability of hydrated materials containing nanoconfined structural water. Understanding and predicting the thermal deformation coefficient (TDC, often referred to as the CTE, coefficient of thermal expansion), which represents volume changes induced in materials under conditions of changing temperature, is of critical importance for hydrated solids including: hydrogels, biological tissues, and calcium silicate hydrates, as changes in their volume can result in stress development, and cracking. By pioneering atomistic simulations, we examine the physical origin of thermal expansion in calcium-silicate-hydrates (C–S–H), the binding agent in concrete that is formed by the reaction of cement with water. We report that the TDC of C–S–H shows a sudden increase when the CaO/SiO 2 (molar ratio; abbreviated as Ca/Si) exceeds 1.5. This anomalous behavior arises from a notable increase in the confinement of water contained in the C–S–H’s nanostructure. We identify that confinement is dictated by the topology of the C–S–H’s atomic network. Altogether, the results suggest that thermal deformations of hydrated silicates can be altered by inducing compositional changes, which in turn alter the atomic topology and the resultant volume stability of the solids.

36 MATERIALS SCIENCE↗

Dry Reforming of Methane on Single-Site Ni/MgO Catalysts: Importance of Site Confinement

Single-site catalysts (SSCs) have drawn considerable attention, because of their superior behaviors in catalysis. However, the origin of promoting the effect of a single site is not well understood. Here in this paper, we take the single-atom Ni1/Mg(100) and single-site Ni4/Mg(100) catalysts as a case study to elucidate their behaviors under the complex dry reforming of methane (DRM, CO 2 + CH 4 → 2CO + 2H 2 ) reaction by combining theoretical modeling (density functional theory and kinetic Monte Carlo simulation) and experimental studies. The synergy between single Ni atom and MgO is found to improve the binding property of MgO; yet, it is not enough to dissociate CO 2 and CH 4 . It can be achieved by the single-site Ni 4 /MgO(100) catalyst, enabling the formations of CO, H 2 , and H 2 O under the DRM conditions. During this process, coking, as observed for bulklike Ni particles, is eliminated. By confining the reaction to occur at the isolated Ni sites in the SSC, the Ni 4 /MgO(100) catalyst is able to balance the CO 2 and CH 4 activations, which is identified as the key for tuning the DRM activity and selectivity of Ni/MgO catalysts. The theory-identified promotion introduced by increasing the size of MgO-supported Ni clusters from Ni 1 to Ni 4 and the MgO-introduced site confinement of single-site catalysts are verified by corresponding experimental studies, highlighting the essential roles of confined sites in tuning the performance of SSCs during complex catalytic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Catalysts in Coronas: A Surface Spatial Confinement Strategy for High-Performance Catalysts in Methane Dry Reforming

One of the grand challenges in industrial catalytic processes is the inevitable sintering and aggregation of conventional supported catalysts to large particles, leading to the decrease of activity and even deactivation with time. Herein, a surface spatial confinement strategy was employed to design high-performing catalysts for the dry reforming of methane (DRM). Specifically, active nickel (Ni) nanoparticles (NPs) were confined on the surface of a dendritic mesoporous silica (DMS) in the form of the “catalysts in coronas”. The Ni/DMS catalyst exhibited a high catalytic performance close to its equilibrium conversion (76% conversion for CH4 at 700 °C). More importantly, the prepared catalyst remained stable after 145 h time-on-stream at 700 °C without noticeable carbon deposition. This sintering and coking resistance was found to arise from the surface spatial confinement effect in which the three-dimensional dendritic layers in the corona posted a steric barrier against migration and aggregation of Ni NPs and size of Ni NPs was controlled below 5 nm, hence against sintering and coking. Meanwhile, the mesoporous feature of the layered wall facilitated mass transport of reactants to Ni species and further boosted catalysis. This strategy should be broadly applicable to a range of metal- and metal oxide-supported catalysts in high-temperature heterogeneous reactions, such as DRM, water gas shift reaction, and vehicle emission control related reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Edge-Confined Excitons in Monolayer Black Phosphorus

Quantum confinement of two-dimensional excitons in van der Waals materials via electrostatic trapping, lithographic patterning, Moiré potentials, and chemical implantation has enabled significant advances in tailoring light emission from nanostructures. While such approaches rely on complex preparation of materials, natural edges are a ubiquitous feature in layered materials and provide a different approach for investigating quantum-confined excitons. Here, we observe that certain edge sites of monolayer black phosphorus (BP) strongly localize the intrinsic quasi-one-dimensional excitons, yielding sharp spectral lines in photoluminescence, with nearly an order of magnitude line width reduction. Through structural characterization of BP edges using transmission electron microscopy and first-principles GW plus Bethe–Salpeter equation (GW-BSE) calculations of exemplary BP nanoribbons, we find that certain atomic reconstructions can strongly quantum-confine excitons resulting in distinct emission features, mediated by local strain and screening. Here we observe linearly polarized luminescence emission from edge reconstructions that preserve the mirror symmetry of the parent BP lattice, in agreement with calculations. Furthermore, we demonstrate efficient electrical switching of localized edge excitonic luminescence, whose sites act as excitonic transistors for emission. Localized emission from BP edges motivates exploration of nanoribbons and quantum dots as hosts for tunable narrowband light generation, with future potential to create atomic-like structures for quantum information processing applications as well as exploration of exotic phases that may reside in atomic edge structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Confined Lithium–Sulfur Reactions in Narrow-Diameter Carbon Nanotubes Reveal Enhanced Electrochemical Reactivity

Here, we demonstrate an unusual electrochemical reaction of sulfur with lithium upon encapsulation in narrow-diameter (subnanometer) single-walled carbon nanotubes (SWNTs). Our study provides mechanistic insight on the synergistic effects of sulfur confinement and Li + ion solvation properties that culminate in a new mechanism of these sub-nanoscale-enabled reactions (which cannot be solely attributed to the lithiation–delithiation of conventional sulfur). Two types of SWNTs with distinct diameters, produced by electric arc (EA-SWNTs, average diameter 1.55 nm) or high-pressure carbon monoxide (HiPco-SWNTs, average diameter 1.0 nm), are investigated with two comparable electrolyte systems based on tetraethylene glycol dimethyl ether (TEGDME) and 1,4,7,10,13-pentaoxacyclopentadecane (15-crown-5). Electrochemical analyses indicate that a conventional solution-phase Li–S reaction occurs in EA-SWNTs, which can be attributed to the smaller solvated [Li(TEGDME)] + and [Li(15-crown-5)] + ions within the EA-SWNT diameter. In stark contrast, the Li–S confined in narrower diameter HiPco-SWNTs exhibits unusual electrochemical behavior that can be attributed to a solid-state reaction enabled by the smaller HiPco-SWNT diameter compared to the size of solvated Li + ions. Our results of the electrochemical analyses are corroborated and supported with various spectroscopic analyses including operando Raman, X-ray photoelectron spectroscopy, and first-principles calculations from density functional theory. Taken together, our findings demonstrate that the controlled solid-state lithiation–delithiation of sulfur and an enhanced electrochemical reactivity can be achieved by sub-nanoscale encapsulation and one-dimensional confinement in narrow-diameter SWNTs.

25 ENERGY STORAGE↗

Integration of full divertor detachment with improved core confinement for tokamak fusion plasmas

Divertor detachment offers a promising solution to the challenge of plasma-wall interactions for steady-state operation of fusion reactors. Here, we demonstrate the excellent compatibility of actively controlled full divertor detachment with a high-performance (β N ~ 3, H 98 ~ 1.5) core plasma, using high-β p (poloidal beta, β p > 2) scenario characterized by a sustained core internal transport barrier (ITB) and a modest edge transport barrier (ETB) in DIII-D tokamak. The high-β p high-confinement scenario facilitates divertor detachment which, in turn, promotes the development of an even stronger ITB at large radius with a weaker ETB. This self-organized synergy between ITB and ETB, leads to a net gain in energy confinement, in contrast to the net confinement loss caused by divertor detachment in standard H-modes. These results show the potential of integrating excellent core plasma performance with an efficient divertor solution, an essential step towards steady-state operation of reactor-grade plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Heavy ion beam probe operation in time varying equilibria of improved confinement reversed field pinch discharges

Operation of a heavy ion beam probe (HIBP) on a reversed field pinch is unique from other toroidal applications because the magnetic field is more temporal and largely produced by plasma current. Improved confinement, produced through the transient application of a poloidal electric field which leads to a reduction of dynamo activity, exhibits gradual changes in equilibrium plasma quantities. A consequence of this is sweeping of the HIBP trajectories by the dynamic magnetic field, resulting in motion of the sample volume. In addition, the plasma potential evolves with the magnetic equilibrium. Measurement of the potential as a function of time is thus a combination of temporal changes of the equilibrium and motion of the sample volume. A frequent additional complication is a nonideal balance of ion current on the detectors resulting from changes in the beam trajectory (magnetic field) and energy (plasma potential). This necessitates use of data selection criteria. Nevertheless, the HIBP on the Madison Symmetric Torus has acquired measurements as a function of time throughout improved confinement. A technique developed to infer the potential in the improved confinement reversed field pinch from HIBP data in light of the time varying plasma equilibrium will be discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗