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Random Walks With Tweedie: A Unified View of Score-Based Diffusion Models [In the Spotlight]
We present a concise derivation for several influential score-based diffusion models that relies on only a few textbook results. Diffusion models have recently emerged as powerful tools for generating realistic, synthetic signals—particularly natural images—and often play a role in state-of-the-art algorithms for inverse problems in image processing. While these algorithms are often surprisingly simple, the theory behind them is not, and multiple complex theoretical justifications exist in the literature. Here, in this study, we provide a simple and largely self-contained theoretical justification for score-based diffusion models that is targeted towards the signal processing community. This approach leads to generic algorithmic templates for training and generating samples with diffusion models. We show that several influential diffusion models correspond to particular choices within these templates and demonstrate that alternative, more straightforward algorithmic choices can provide comparable results. This approach has the added benefit of enabling conditional sampling without any likelihood approximation.
Structure and constitution of glass and steel compound in glass-metal composite
The research using methods of optical and scanning electronic microscopy was conducted and it discovered common factors on structures and diffusing zone forming after welding glass C49-1 and steel Ct3sp in technological process of creating new glass-metal composite. Different technological modes of steel surface preliminary oxidation welded with and without glass were investigated. The time of welding was varied from minimum encountering time to the time of stabilizing width of diffusion zone.
Induced core formation time in subcritical magnetic clouds by large-scale trans-Alfvénic flows
We clarify the mechanism of accelerated core formation by large-scale nonlinear flows in subcritical magnetic clouds by finding a semi-analytical formula for the core formation time and describing the physical processes that lead to them. Recent numerical simulations show that nonlinear flows induce rapid ambipolar diffusion that leads to localized supercritical regions that can collapse. Here, we employ non-ideal magnetohydrodynamic simulations including ambipolar diffusion for gravitationally stratified sheets threaded by vertical magnetic fields. One of the horizontal dimensions is eliminated, resulting in a simpler two-dimensional simulation that can clarify the basic process of accelerated core formation. A parameter study of simulations shows that the core formation time is inversely proportional to the square of the flow speed when the flow speed is greater than the Alfvén speed. We find a semi-analytical formula that explains this numerical result. The formula also predicts that the core formation time is about three times shorter than that with no turbulence, when the turbulent speed is comparable to the Alfvén speed.
Analysis of countercurrent membrane vapor extraction of a dilute aqueous biosolute
Removal of dilute bioproducts from fermenter broths is a major challenge both to avoid microbe inhibition and to recover solutes economically without water loss. We analyze a proposed new process, membrane vapor extraction (MVE), where semi-volatile dilute aqueous solutes vaporize at the upstream side of an omniphobic, microporous membrane and dissolve into a nonpolar solvent highly favorable to the solutes but not to water. A new membrane-process analysis is outlined and applied to the countercurrent recovery of 2 wt % aqueous butanol by a prototype solvent (dodecane) at 40°C. Thermodynamic phase equilibria, pioneered by the Prausnitz school, are crucial to MVE process design. Over 90% of the feed butanol is recovered with essentially no water loss giving a separation factor of over 1000. Energy requirements in MVE are low. In this study, our design calculations demonstrate that MVE is a viable separation process to remove and recover dilute aqueous biosolutes.
Ultrathin Ruthenium Films on Graphene Buffered SiO 2 via Quasi Van der Waals Epitaxy
In this study, we demonstrate a quasi van der Waals epitaxy approach to prepare single crystalline Ru ultrathin film on large scale, monolayer graphene. Physical and epitaxial properties of bulk, near surface and surface of ultrathin Ru films were comprehensively studied using various structural, morphological, compositional, and electrical characterization techniques. Here, we confirm that Ru can epitaxially grow on single, monolayer graphene using magnetron sputtering at elevated temperature of 600 °C. The epitaxial Ru films with film thickness ranging from 94.2 nm down to 3.9 nm show the (0001) out-of-plane orientation. The epitaxial relationships between Ru and graphene are out-of-plane Ru(0001) || graphene(0001) and in-plane Ru[$11\bar20$] || graphene[$11\bar20$]. All the Ru films show smooth surfaces with root-mean-square roughness less than 0.8 nm and have negligible oxide layer on the surfaces. The Ru films on graphene demonstrate significantly reduced electrical resistivity comparing to their counterpart grown on bare SiO 2 , which show polycrystalline nature. For 7.1 to 3.9 nm film thicknesses, the resistivity of Ru on graphene shows 38 to 45% resistivity decrease from that of Ru film on bare SiO 2 without graphene. Our observations suggest the existence of the above-classical van der Waals interaction between Ru and graphene. On the other hand, graphene is capable of effectively blocking the inter-diffusion/interaction between Ru and SiO 2 during a 1000 °C annealing process.
Revisiting diffusion-based moisture functions: why do they fail?
Microbial activities in soil are controlled by the balance between physical and biological mechanisms that are currently implied by soil moisture-respiration relationships, but not explicitly represented. Diffusion based moisture functions focus on physical controls, while substrate kinetics based models primarily address biological drivers. How to harmonize these two types of models for robust predictions of soil respiration and other processes has not been addressed. Here we derived a generalizable analytical solution of diffusion-limited nonlinear microbial uptake kinetics, in which microbial metabolic rates were governed by both physical and biological drivers via substrate diffusion and microbial affinity. We proposed a soil trait concept to integrate both physical and biological perspectives into one unified function, and tested it using both laboratory and field based observations from a variety of soils. This approach provides a tractable and scalable approach that incorporates soil heterogeneity and functional complexity in macroscopic model descriptions.
Simulation and assessment of ion kinetic effects in a direct-drive capsule implosion experiment
The first simulations employing a kinetic treatment of both fuel and shell ions to model inertial confinement fusion experiments are presented, including results showing the importance of kinetic physics processes in altering fusion burn. A pair of direct drive capsule implosions performed at the OMEGA facility with two different gas fills of deuterium, tritium, and helium-3 are analyzed. During implosion shock convergence, highly non-Maxwellian ion velocity distributions and separations in the density and temperature amongst the ion species are observed. Finally, diffusion of fuel into the capsule shell is identified as a principal process that degrades fusion burn performance.
Barrierless On-Surface Metal Incorporation in Phthalocyanine-Based Molecules
On-surface metalation of metal-free phthalocyanine derivatives is a simple and solvent-free way to fabricate MPc compounds. Using phthalocyanine (H 2 Pc) molecules on Ag(111) as an example, we investigated the atomic-scale mechanisms of on-surface metalation processes using first-principles calculations based on density functional theory. When the molecules are deposited on a substrate first, we find that transition-metal atoms, except for Zn, drop directly from the vacuum into the molecule’s cavity without an energy barrier and bond with the inner four nitrogen atoms, with the two pyrrolic H atoms still in place. Subsequently, the two H atoms transfer to the substrate by overcoming small energy barriers and diffuse away. The substrate participates in the reaction by hybridization. In the alternative process, when metal atoms are adsorbed first on the surface and the H 2 Pc molecules are then added, the metal atoms diffuse into the cavity of the molecule via the molecule–surface interface by overcoming finite energy barriers. Finally, the above results provide insights into the on-surface metalation that can guide the control of the reaction pathway and products at the atomic level.
International Standards as Critical Enablers to Development and Diffusion of D and D Technologies - 19372
The U.S. Department of Energy's Office of Environmental Management (DOE EM) has taken a leading role in investing in the research and development (R and D) of critical technologies to support the safe and efficient decommissioning of legacy nuclear facilities. In order to facilitate the complex-wide deployment and adoption of those technologies from the laboratory to end users, and to maximize return on investment of government-sponsored R and D projects, DOE EM proactively solicits and evaluates initiatives intended to enhance achievement of these goals. One such case study emerged and involved the successful deployment of an intumescent fixative technology in support of the SRS 235-F PuFF Facility Risk Reduction Program. A detailed analysis confirmed that a critical enabler and key contributor to this effort was a deliberate, methodical approach to leverage an international, consensus-based standards organization from the onset. There is a substantial body of literature that supports the crucial role of standards in technology programs across all phases of development - from concept, to deployment, to large-scale diffusion - in other industries. Formal standards are the result of a consensual negotiation process carried out by producers, regulators, end users and other interested stakeholders in a voluntary process within standardization organizations (WTO, 2011). Therefore, standard setting is often viewed as a self-regulatory process (Gupta and Lad, 1983), and can often yield better acceptance of technologies in certain industries, particularly if those standards are further referenced in government directives and regulations. This analysis connects several theoretical concepts: information asymmetry, risk adverse markets, and technology diffusion. It is complimented by some initial, rudimentary survey results in a burgeoning academic study conducted by the author, and reinforced by the aforementioned case study on the deployment of a fixative technology at the SRS 235-F PuFF Facility. The importance of managing a holistic technology development program that focuses on not just the technical aspects of the technology itself, but the critical enablers as well, is emphasized. This effort has direct application to potentially enhancing DOE EM technology development programs across the complex. (authors)
Molecular Simulations of CH 4 and CO 2 Diffusion in Rigid Nanoporous Amorphous Materials
Molecular diffusion in nanoporous materials is important in determining the rate of equilibration of various adsorption processes and plays a pivotal role in kinetic separations and membrane-based separations. Because generating realistic structures of amorphous nanoporous materials is difficult, far less is known about diffusion in amorphous nanoporous materials than in their crystalline counterparts. Here, we present molecular dynamics simulations assessing the room-temperature self-diffusion of CH 4 and CO 2 in a wide range of rigid amorphous nanoporous materials, including porous carbons, kerogens, polymers of intrinsic microporosity, and hyper-cross-linked polymers. Our results are the largest collection of molecular diffusivities in amorphous nanoporous materials to date. In each material, the diffusivity increases with the adsorbate concentration at low and moderate adsorbate concentrations, reaching a maximum before decreasing due to steric effects at higher concentrations. The observed diffusivities are much slower than that would be expected based on standard descriptions of Knudsen diffusivity. Here we show that the observed diffusivities are not correlated in a simple way with scalar descriptors of the pore structures such as the pore limiting diameter.
Interfacial diffusion aided deformation during nanoindentation
Nanoindentation is commonly used to quantify the mechanical response of material surfaces. Despite its widespread use, a detailed understanding of the deformation mechanisms responsible for plasticity during these experiments has remained elusive. Nanoindentation measurements often show stress values close to a material’s ideal strength which suggests that dislocation nucleation and subsequent dislocation activity dominates the deformation. However, low strain-rate exponents and small activation volumes have also been reported which indicates high temperature sensitivity of the deformation processes. Using an order parameter aided temperature accelerated sampling technique called adiabatic free energy dynamics [J. B. Abrams and M. E. Tuckerman, J. Phys. Chem. B, 112, 15742 (2008)], and molecular dynamics we have probed the diffusive mode of deformation during nanoindentation. Localized processes such as surface vacancy and ad-atom pair formation, vacancy diffusion are found to play an important role during indentation. Our analysis suggests a change in the dominant deformation mode from dislocation mediated plasticity to diffusional flow at high temperatures, slow indentation rates and small indenter tip radii.
Minority carrier lifetime and dark current measurements in mid-wavelength infrared InAs 0.91 Sb 0.09 alloy nBn photodetectors
Carrier lifetime and dark current measurements are reported for a mid-wavelength infrared InAs 0.91 Sb 0.09 alloy nBn photodetector. Minority carrier lifetimes are measured using a non-contact time-resolved microwave technique on unprocessed portions of the nBn wafer and the Auger recombination Bloch function parameter is determined to be |F 1 F 2 |=0.292. Moreover, the measured lifetimes are also used to calculate the expected diffusion dark current of the nBn devices and are compared with the experimental dark current measured in processed photodetector pixels from the same wafer. As a result, excellent agreement is found between the two, highlighting the important relationship between lifetimes and diffusion currents in nBn photodetectors.
Systematic variations of argon diffusion in feldspars and implications for thermochronometry
Coupled information about the time-dependent production and temperature-dependent diffusion of radiogenic argon in feldspars can be used to constrain the thermal evolution attending a host of Earth and planetary processes. To better assess the accuracy of thermal models, an understanding of the mechanisms and pathways by which argon diffuses in feldspars is desirable. Here we present step-heating Ar diffusion experiments conducted on feldspars with diverse compositions, structural states, and microstructural characteristics. The experiments reveal systematic variations in diffusive behavior that appear closely related to these variables, with apparent closure temperatures for 0.1–1 mm grains of ~200–400 °C (assuming a 10 °C/Ma cooling rate). Given such variability, there is no broadly applicable set of diffusion parameters that can be utilized in feldspar thermal modeling; sample-specific data are required. Diffusion experiments conducted on oriented cleavage flakes do not reveal directionally-dependent diffusive anisotropy to within the resolution limits of our approach (approximately a factor of 2). Additional experiments aimed at constraining the physical significance of the diffusion domain are presented and indicate that unaltered feldspar crystals with or without coherent exsolution lamellae diffuse at the grain-scale, whereas feldspars containing hydrothermal alteration and/or incoherent sub-grain intergrowths do not. Arrhenius plots for argon diffusion in plagioclase and alkali feldspars appear to reflect a confluence of intrinsic diffusion kinetics and structural transitions that occur during incremental heating experiments. These structural transitions, along with sub-grain domain size variations, cause deviations from linearity (i.e., upward and downward curvature) on Arrhenius plots. An atomistic model for Arrhenius behavior is proposed that incorporates the variable lattice deformations of different feldspars in response to heating and compression. Furthermore, the resulting implications for accurately extrapolating laboratory-derived diffusion parameters to natural settings and over geologic time are discussed. We find that considerable inaccuracies may exist in published thermal histories obtained using multiple diffusion domain (MDD) models fit to Arrhenius plots for exsolved alkali feldspar, where the inferred Ar partial retention zones may be spuriously hot.
Systematic characterization of protein folding pathways using diffusion maps: Application to Trp-cage miniprotein
Understanding the mechanisms by which proteins fold from disordered amino-acid chains to spatially ordered structures remains an area of active inquiry. Molecular simulations can provide atomistic details of the folding dynamics which complement experimental findings. Conventional order parameters, such as root-mean-square deviation and radius of gyration, provide structural information but fail to capture the underlying dynamics of the protein folding process. It is therefore advantageous to adopt a method that can systematically analyze simulation data to extract relevant structural as well as dynamical information. The nonlinear dimensionality reduction technique known as diffusion maps automatically embeds the high-dimensional folding trajectories in a lower-dimensional space from which one can more easily visualize folding pathways, assuming the data lie approximately on a lower-dimensional manifold. The eigenvectors that parametrize the low-dimensional space, furthermore, are determined systematically, rather than chosen heuristically, as is done with phenomenological order parameters. We demonstrate that diffusion maps can effectively characterize the folding process of a Trp-cage miniprotein. By embedding molecular dynamics simulation trajectories of Trp-cage folding in diffusion maps space, we identify two folding pathways and intermediate structures that are consistent with the previous studies, demonstrating that this technique can be employed as an effective way of analyzing and constructing protein folding pathways from molecular simulations.
Morphologies of dealloying corrosion attack at grain boundaries
Dealloying corrosion at grain boundaries severely compromises the performance of polycrystalline materials across a wide variety of technological applications. The impact of this phenomenon depends upon the morphology and rate of intergranular dealloying, which can range from planar to wormhole-like patterns that rapidly advance into the alloy. Using 2D and 3D multi-phase field simulations, we reveal how diverse microstructures result from a fundamental interplay between alloy composition and a grain boundary migration mechanism that alters diffusional pathways of dealloying. Inside intergranular dealloying channels, corrosion product buildup can spawn new channels that branch into grain interiors, such that alloys can be degraded from the inside out. These processes further lead to an atypical coarsening mode assisted by diffusion in the dealloying agent. We summarize a unifying explanation for dealloying morphology selection in polycrystalline alloys, which provides an important step towards their optimization for dealloying corrosion environments.
Cardiomyocyte-released factors stimulate oligodendrocyte precursor cells proliferation
The heart produces multiple diffusible factors that are involved in a number of physiological processes, but the action of these factors on the central nervous system is not well understood. In this study, we found that one or more factors released by cardiomyocytes promote oligodendrocyte precursor cell (OPC) proliferation in vitro. Mouse OPCs co-cultured with mouse cardiomyocytes showed higher proliferative ability than OPCs cultured alone. In addition, cardiomyocyte-conditioned media was sufficient to promote OPC proliferation. The phosphorylation of phosphatidylinositol (PI) 3-kinase and extracellular signal-regulated kinase (ERK) in OPCs is necessary for the enhancement of OPC proliferation by cardiomyocyte-conditioned media. These data indicate that heart-derived factors have the ability to directly regulate the function of central nervous system (CNS) cells.
Oxidation behaviors of matrix-grade graphite during water vapor ingress accidents for high temperature gas-cooled reactors
Water ingress into cores of high temperature gas-cooled reactors (HTGRs) can cause serious safety problems in graphitic components, especially for matrix graphite, which is more vulnerable than nuclear graphite. Here in this study, oxidation behaviors of a matrix-grade graphite, ARB-B1, were investigated under simulated water ingress accidental conditions. The oxidation tests were conducted in water vapor/helium mixed atmospheres at elevated temperatures up to 1200 °C. Oxidation rates and activation energy were evaluated by mass loss measurements. The activation energy was 121.5 kJ/mol in the considered temperature range, indicating only one oxidation regime-in-pore diffusion assisted by cracks. The cracks originated from the fabrication process, acting as penetration paths for the oxidant, played an important role in the oxidation behaviors. Ungraphitized binder oxidation occurred at all temperatures, while apparent oxidation of filler particles started from 1100 °C. Moreover, oxidation effects on compressive properties and hardness of the matrix graphite were discussed in terms of oxidized microstructures. This first detailed study on matrix graphite oxidation in water vapor provides important kinetics knowledge and microstructural and mechanical data for accidental scenarios of HTGRs as well as for development of new matrix graphite materials.