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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Mesoscopic modeling of transport resistances in a polymer-electrolyte fuel-cell catalyst layer: Analysis of hydrogen limiting currents

Understanding transport resistances in a polymer-electrolyte fuel cell (PEFC) catalyst layer (CL) is essential to mitigate the unexpected voltage loss when using low loadings of precious metals. In this paper, we explore through mesoscopic modeling the quantification analyses of the transport resistances in CL as derived using hydrogen-pump limiting current. Numerical treatments on the conjugated interfacial conditions at interfaces of ionomer/pore and Pt/ionomer are proposed to describe the mesoscopic transport processes of hydrogen and proton. Characterizations of the reconstructed microstructure of CL are performed. Parameter analyses on the influences of the critical transport properties such as the permeation coefficient and the dissolution and adsorption reaction rates at the surfaces of ionomer/pore and Pt/ionomer on the local transport resistance are presented. It is found that the local transport resistance is mainly originated from the diffusion resistance of the ionomer thin-film, which is more resistive than its bulk analogue with its permeation coefficient fitted to be 5.9% of the bulk one. The interfacial transport resistances and the diffusion resistance are coupled. The local transport resistance increases with I/C ratio due to thicker ionomer coated on the particles. Higher Pt/C ratio and bare carbon fraction lead to higher local transport resistance since the ionomer loading relative to Pt roughness factor decreases. The local transport resistance decreases with the porosity. Furthermore, the contribution of pores to the CL resistance, which decreases with the porosity, is comparatively small at low loadings.

25 ENERGY STORAGE↗
DOE OSTI2022

Probing the mesoscopic size limit of quantum anomalous Hall insulators

The inelastic scattering length (L s ) is a length scale of fundamental importance in condensed matters due to the relationship between inelastic scattering and quantum dephasing. In quantum anomalous Hall (QAH) materials, the mesoscopic length scale L s plays an instrumental role in determining transport properties. Here we examine L s in three regimes of the QAH system with distinct transport behaviors: the QAH, quantum critical, and insulating regimes. Although the resistance changes by five orders of magnitude when tuning between these distinct electronic phases, scaling analyses indicate a universal L s among all regimes. Finally, mesoscopic scaled devices with sizes on the order of L s were fabricated, enabling the direct detection of the value of L s in QAH samples. Our results unveil the fundamental length scale that governs the transport behavior of QAH materials.

42 ENGINEERING↗
DOE OSTI2016

Mesoscopic structural phase progression in photo-excited VO 2 revealed by time-resolved x-ray diffraction microscopy

Dynamical phase separation during a solid-solid phase transition poses a challenge for understanding the fundamental processes in correlated materials. Critical information underlying a phase transition, such as localized phase competition, is difficult to reveal by measurements that are spatially averaged over many phase seperated regions. The ability to simultanousely track the spatial and temporal evolution of such systems is essential to understanding mesoscopic processes during a phase transition. Using state-of- the-art time-resolved hard x-ray diffraction microscopy, we directly visualize the structural phase progression in a VO 2 film upon photoexcitation. Following a homogenous in-plane optical excitation, the phase transformation is initiated at discrete sites and completed by the growth of one lattice structure into the other, instead of a simultaneous isotropic lattice symmetry change. The time-dependent x-ray diffraction spatial maps show that the in-plane phase progression in laser-superheated VO 2 is via a displacive lattice transformation as a result of relaxation from an excited monoclinic phase into a rutile phase. The speed of the phase front progression is quantitatively measured, which is faster than the process driven by in-plane thermal diffusion but slower than the sound speed in VO 2 . Lastly, the direct visualization of localized structural changes in the time domain opens a new avenue to study mesoscopic processes in driven systems.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional surfaces

We develop an e?cient parallel multiscale method that bridges the atomistic and mesoscale regimes, from nanometers to microns and beyond, via concurrent coupling of atomistic simulation and mesoscopic dynamics. In particular, we combine an all-atom molecular dynamics (MD) description for specific atomistic details in the vicinity of the functional surface with a dissipative particle dynamics (DPD) approach that captures mesoscopic hydrodynamics in the domain away from the functional surface. In order to achieve a seamless transition in dynamic properties we endow the MD simulation with a DPD thermostat, which is validated against experimental results by modeling water at di?erent temperatures. We then validate the MD-DPD coupling method for transient Couette and Poiseuille flows, demonstrating that the concurrent MD-DPD coupling can resolve accurately the continuumbased analytical solutions. Subsequently, we simulate shear flows over grafted polydimethylsiloxane (PDMS) surfaces (polymer brushes) for various grafting densities, and investigate the slip flow as a function of the shear stress. We verify that a ‘‘universal’’ power law exists for the slip length, in agreement with published results. Having validated the MD-DPD coupling method, we simulate timedependent flows past an endothelial glycocalyx layer (EGL) in a microchannel. Coupled simulation results elucidate the dynamics of the EGL changing from an equilibrium state to a compressed state under shear by aligning the molecular structures along the shear direction. MD-DPD simulation results agree well with results of a single MD simulation, but with the former more than two orders of magnitude faster than the latter for system sizes above one micron.

Wang, Yuying↗
DOE OSTI2014

Unconventional states and geometric effects in mesoscopic systems of ultra-cold atomic Fermi gases

During the last decade, experiments all over the world started to test the superconducting state of matter using a newly developed mesoscopic tunable system: trapped ultra-cold atomic gases. Theorists and experimentalists hand-in-hand are now able to advance our understanding of the superconducting state by asking new questions that probe further into the physical mechanisms underlying the phenomenon and the door is open to the exploration of exotic unconventional superconducting states. In particular, a series of experiments on systems of trapped cold atomic gases were aimed at studying the effects of polarization on superconducting pairing. Two different experimental groups encountered surprising qualitative and quantitative discrepancies which seemed to be a function of the confining geometry and the cooling protocol. Our numerical studies demonstrate a tendency towards metastability and suggest an explanation for the observed discrepancy. From our calculations, the most likely solution which is consistent with the experiments supports a state strikingly similar to the so called FFLO state (after Ferrell, Fulde, Larkin and Ovchinnikov), which had been theorized long ago but eluded detection so far. Moreover, the three-dimensional scenario described above is reminiscent of predictions for one-dimensional systems of dilute polarized attractive gases and another set of ultra-cold-atom experiments incorporates optical lattices to study this reduced-dimensionality setting. The measurements are in quantitative agreement with theoretical calculations (using a wide array of numerical and analytic techniques) in which a partially polarized phase is found to be the one-dimensional analogue of the FFLO state. Moreover, exploring the dimensional-crossover regime, our latest findings indicate that the mesoscopic nature of these quasi-one-dimensional systems favors the appearance of a new type of Mott phase transition involving an emergent pair-superfluid of equal-spin fermions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Mesoscopic-microscopic spatial stochastic simulation with automatic system partitioning

The reaction-diffusion master equation (RDME) is a model that allows for efficient on-lattice simulation of spatially resolved stochastic chemical kinetics. Compared to off-lattice hard-sphere simulations with Brownian dynamics or Green’s function reaction dynamics, the RDME can be orders of magnitude faster if the lattice spacing can be chosen coarse enough. However, strongly diffusion-controlled reactions mandate a very fine mesh resolution for acceptable accuracy. It is common that reactions in the same model differ in their degree of diffusion control and therefore require different degrees of mesh resolution. This renders mesoscopic simulation inefficient for systems with multiscale properties. Mesoscopic-microscopic hybrid methods address this problem by resolving the most challenging reactions with a microscale, off-lattice simulation. However, all methods to date require manual partitioning of a system, effectively limiting their usefulness as “black-box” simulation codes. In this paper, we propose a hybrid simulation algorithm with automatic system partitioning based on indirect a priori error estimates. We demonstrate the accuracy and efficiency of the method on models of diffusion-controlled networks in 3D.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Mesoscopic two-point collective dynamics of glass-forming liquids

The collective density–density and hydrostatic pressure–pressure correlations of glass-forming liquids are spatiotemporally mapped out using molecular dynamics simulations. It is shown that the sharp rise of structural relaxation time below the Arrhenius temperature coincides with the emergence of slow, nonhydrodynamic collective dynamics on mesoscopic scales. The observed long-range, nonhydrodynamic mode is independent of wave numbers and closely coupled to the local structural dynamics. Below the Arrhenius temperature, it dominates the slow collective dynamics on length scales immediately beyond the first structural peak in contrast to the well-known behavior at high temperatures. Furthermore, these results highlight a key connection between the qualitative change in mesoscopic two-point collective dynamics and the dynamic crossover phenomenon.

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

A modified many-body dissipative particle dynamics model for mesoscopic fluid simulation: methodology, calibration, and application for hydrocarbon and water

The many-body dissipative particle dynamics (mDPD) is a prominent mesoscopic multiphase model for fluid transport in mesoconfinement. However, it has been a long-standing challenge for mDPD (and other multiphase-enabled DPD models) to accurately predict real-fluid static and dynamic properties simultaneously. We have developed a modified mDPD model to overcome the issue and a rigorous calibration approach that uses reference data, including experimental and/or molecular dynamics (MD) simulations to parameterise the modified mDPD for real fluids. We choose heptane as a representative example of hydrocarbon in source rocks to demonstrate the model's capability to accurately predict the equation of state (EOS), free surface tension, diffusivity, and viscosity. Our timing test shows that the modified mDPD is 400–500 times faster than its MD counterpart for simulating bulk heptane in equivalent volumes. To further demonstrate the robustness of the model, we revisited the benchmark problem of mesoscopic modelling of water, in which all the previous works on DPD reported only a limited portion of the water properties. Here, we show that the modified mDPD can provide accurate modelling of water static and dynamic properties and an EOS that matches the experimental data to a large range of confinement pressure.

42 ENGINEERING↗
DOE OSTI2010

Decoherence as attenuation of mesoscopic echoes in a spin-chain channel

An initial local excitation in a confined quantum system evolves, exploring the whole system and returning to the initial position as a mesoscopic echo at the Heisenberg time. We consider two weakly coupled spin chains, a spin ladder, where one is a quantum channel while the other represents an environment. We quantify decoherence in the quantum channel through the attenuation of the mesoscopic echoes. We evaluate decoherence rates for different ratios between sources of amplitude fluctuation and dephasing in the interchain interaction Hamiltonian. The many-body dynamics is seen as a one-body evolution with a decoherence rate given by the Fermi golden rule.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Reproducible mesoscopic superpositions of Bose-Einstein condensates and mean-field chaos

In a parameter regime for which the mean-field (Gross-Pitaevskii) dynamics becomes chaotic, mesoscopic quantum superpositions in phase space can occur in a double-well potential, which is shaken periodically. For experimentally realistic initial states, such as the ground state of some 100 atoms, the emergence of mesoscopic quantum superpositions in phase space is investigated numerically. It is shown to be reproducible, even if the initial conditions change slightly. Although the final state is not a perfect superposition of two distinct phase states, the superposition is reached an order of magnitude faster than in the case of the collapse-and-revival phenomenon. Furthermore, a generator of entanglement is identified.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Robust mesoscopic superposition of strongly correlated ultracold atoms

We propose a scheme to create coherent superpositions of annular flow of strongly interacting bosonic atoms in a one-dimensional ring trap. The nonrotating ground state is coupled to a vortex state with mesoscopic angular momentum by means of a narrow potential barrier and an applied phase that originates from either rotation or a synthetic magnetic field. We show that superposition states in the Tonks-Girardeau regime are robust against single-particle loss due to the effects of strong correlations. The coupling between the mesoscopically distinct states scales much more favorably with particle number than in schemes relying on weak interactions, thus making particle numbers of hundreds or thousands feasible. Coherent oscillations induced by time variation of parameters may serve as a 'smoking gun' signature for detecting superposition states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Mesoscopic critical fluctuations

Here, we investigate the magnetic fluctuations in a mesoscopic critical region formed at the interface due to smooth time-independent spatial variations of a control parameter around its critical value. In the proximity of the spatial critical point, the order parameter fluctuations exhibit a mesoscopic nature, characterized by their significant size compared to the lattice constant, while gradually decaying away from the critical region. To explain this phenomenon, we present a minimal model that effectively captures this behavior and demonstrates its connection to the integrable Painlevé-II equation governing the local order parameter. By leveraging the well-established mathematical properties of this equation, we gain valuable insights into the nonlinear susceptibilities exhibited within this region.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Mesoscopic approach to modeling electric vehicle fleets based upon driving activity data to investigate recharge strategies’ impact on grid loads

This paper presents a mesoscopic model to populate a set of sub-fleets of battery electric vehicles (BEVs) that simulates how grid power demand changes with varied mixes of different charging strategies. The proposed model considers real driving activities of vehicles based on the National Household Travel Survey (NHTS) and various charging strategies while parked (at home and in other locations). To be easily scaled to any fleet size, a mesoscopic model is implemented, where BEVs with the same physical properties and driving schedules and clustered together into sub-fleets. The degree of granularity is explored for stable results. Monte Carlo simulations were run to demonstrate the potential of this model's use in grid loads under various charging strategies. Furthermore, an example cost function was optimized to demonstrate finding optimal allocations of charging strategies.

Electric Vehicles, Grid Integration, Monte Carlo S↗
DOE OSTI2022

Imaging mesoscopic antiferromagnetic spin textures in the dilute limit from single-geometry resonant coherent x-ray diffraction

The detection and manipulation of antiferromagnetic domains and topological antiferromagnetic textures are of central interest to solid-state physics. A fundamental step is identifying tools to probe the mesoscopic texture of an antiferromagnetic order parameter. In this work, we demonstrate that Bragg coherent diffractive imaging can be extended to study the mesoscopic texture of an antiferromagnetic order parameter using resonant magnetic x-ray scattering. We study the onset of the antiferromagnet transition in PrNiO 3 , focusing on a temperature regime in which the antiferromagnetic domains are dilute in the beam spot and the coherent diffraction pattern modulating the antiferromagnetic peak is greatly simplified. We demonstrate that it is possible to extract the arrangements and sizes of these domains from single diffraction patterns and show that the approach could be extended to a time-structured light source to study the motion of dilute domains or the motion of topological defects in an antiferromagnetic spin texture.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Mesoscopic fluctuations of the population of a qubit in a strong alternating field

Fluctuations of the population of a Josephson qubit in an alternating field, which is a superposition of electromagnetic pulses with large amplitudes, are studied. It is shown that the relative phase of pulses is responsible for the rate of Landau–Zener transitions and, correspondingly, for the frequency of transitions between adiabatic states. The durations of pulses incident on the qubit are controlled with an accuracy of the field period, which results in strong mesoscopic fluctuations of the population of the qubit. Similar to the magnetic field in mesoscopic physics, the relative phase of pulses can destroy the interference pattern of the population of the qubit. The influence of the duration of the pulse and noise on the revealed fluctuation effects is studied.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Mesoscopic magnetism and superconductivity: recent perspectives.

Mesoscopic Superconductivity and Magnetism at intermediate (“Mesoscopic”) length scales between atomic and bulk, have a long history of interesting new science. The existence of multiple length scales allows for the development of new science when different length scales become comparable to relevant geometric sizes. Different new phenomena appear due to topological interactions, geometric confinement, proximity between dissimilar materials, dimensional crossover, and collective effects induced by the periodicity. In this brief review we are not able to cover comprehensively this vast field. Instead we select a few recent exciting highlights, which illustrate the type of novel science which can be accomplished in superconducting and magnetic structures. Superconductors and magnetic materials can serve as model systems and provide new ideas, which can be extended to other systems such as ferroelectrics and multiferroics. In this paper we also highlight general open questions and new directions in which the field may move.

Basaran, Ali C.↗
DOE OSTI2023

Simultaneous Enhancement of Efficiency And Operational-Stability of Mesoscopic Perovskite Solar Cells via Interfacial Toughening

The combined effects of compact TiO 2 (c-TiO 2 ) electron-transport layer (ETL) are investigated without and with mesoscopic TiO 2 (m-TiO 2 ) on top, and without and with an iodine-terminated silane self-assembled monolayer (SAM), on the mechanical behavior, opto–electronic properties, photovoltaic (PV) performance, and operational-stability of solar cells based on metal-halide perovskites (MHPs). The interfacial toughness increases almost threefold in going from c-TiO 2 without SAM to m-TiO 2 with SAM. This is attributed to the synergistic effect of the m-TiO 2 /MHP nanocomposite at the interface and the enhanced adhesion afforded by the iodine-terminated silane SAM. The combination of m-TiO 2 and SAM also offers a significant beneficial effect on the photocarriers extraction at the ETL/MHP interface, resulting in perovskite solar cells (PSCs) with power-conversion efficiency (PCE) of over 24% and 20% for 0.1 and 1 cm 2 active areas, respectively. These PSCs also have exceptionally long operational stability lives extrapolated T80 (duration at 80% initial PCE retained) is ≈18 000 and 10 000 h for 0.1 and 1 cm 2 active areas, respectively. In conclusion, postmortem characterization and analyses of the operational-stability-tested PSCs are performed to elucidate the possible mechanisms responsible for the long operational-stability.

14 SOLAR ENERGY↗
DOE OSTI2023

Visualization of Mesoscopic Conductivity Fluctuations in Amorphous Semiconductor Thin-Film Transistors

Charge transport in amorphous semiconductors is considerably more complicated than the process in crystalline materials due to abundant localized states. In addition to device-scale characterization, spatially resolved measurements are important to unveiling electronic properties. Here, we report gigahertz conductivity mapping in amorphous indium gallium zinc oxide (a-IGZO) thin-film transistors by microwave impedance microscopy (MIM), which probes conductivity without Schottky barrier’s influence. The difference between the dc and microwave conductivities reflects the efficacy of the injection barrier in an accumulation-mode transistor. The conductivity exhibits significant nanoscale inhomogeneity in the subthreshold regime, presumably due to trapping and release from localized states. The characteristic length scale of local fluctuations, as determined by the autocorrelation analysis, is about 200 nm. Using a random-barrier model, we can simulate the spatial variation of the potential landscape, which underlies the mesoscopic conductivity distribution. Furthermore, our work provides an intuitive way to understand the charge transport mechanism in amorphous semiconductors at the microscopic level.

36 MATERIALS SCIENCE↗