Gaussian processes for finite size extrapolation of many-body simulations
We employ Gaussian processes to more accurately and efficiently extrapolate many-body simulations to their thermodynamic limit.
Landinez Borda, Edgar Josué↗
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Results for “thermodynamic simulation”
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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Neuromorphic heat transport effects in a molecular junction
Understanding energy transport at the nanoscale is an open and fundamental challenge in the molecular sciences with direct implications for the design of new electronics, computing devices, and materials. While nanoscale energy transport under steady-state conditions has been studied extensively, there is much less known about energy transport under time-dependent driving forces, particularly in the far-from-equilibrium regime. In this work, we use nonequilibrium molecular dynamics simulations and stochastic thermodynamics to investigate energy transport in a well-studied nanoscale system—a molecular junction—subjected to a time-periodic temperature gradient. The primary observation is that molecular junctions can exhibit heat transport hysteresis, a phenomenon in which the heat flux through a system depends not only on the instantaneous value of a time-dependent temperature bias but also on the temporal history of that bias. The presented findings illustrate that molecular junctions can exhibit the specific memory effect—heat transport hysteresis—that is essential for the design of thermal neuromorphic computers. This work elucidates a potential pathway toward the realization of such devices.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
On the engulfment of antifreeze proteins by ice
Antifreeze proteins (AFPs) are remarkable biomolecules that suppress ice formation at trace concentrations. To inhibit ice growth, AFPs must not only bind to ice crystals, but also resist engulfment by ice. The highest supercooling, ΔT*, for which AFPs are able to resist engulfment is widely believed to scale as the inverse of the separation, L, between bound AFPs, whereas its dependence on the molecular characteristics of the AFP remains poorly understood. By using specialized molecular simulations and interfacial thermodynamics, here, we show that in contrast with conventional wisdom, ΔT* scales as L –2 and not as L –1 . We further show that ΔT* is proportional to AFP size and that diverse naturally occurring AFPs are optimal at resisting engulfment by ice. By facilitating the development of AFP structure–function relationships, we hope that our findings will pave the way for the rational design of AFPs.
Science & Technology - Other Topics↗
Single- and two-particle finite size effects in interacting lattice systems
Simulations of extended quantum systems are typically performed by extrapolating results of a sequence of finite-system-size simulations to the thermodynamic limit. In the quantum Monte Carlo community, twist-averaging was pioneered as an efficient strategy to eliminate one-body finite size effects. In the dynamical mean field community, cluster generalizations of the dynamical mean field theory were formulated to study systems with nonlocal correlations. In this work, we put the twist-averaging and the dynamical cluster approximation variant of the dynamical mean field theory onto equal footing, discuss commonalities and differences, and compare results from both techniques to the standard periodic boundary technique. At the example of Hubbard-type models with local, short-range and Yukawa-like longer range interactions we show that all methods converge to the same limit, but that the convergence speed differs in practice. We show that embedding theories are an effective tool for managing both one-body and two-body finite size effects, in particular if interactions are averaged over twist angles.
36 MATERIALS SCIENCE↗
Dipole condensates in tilted Bose-Hubbard chains
Here we study the quantum phase diagram of a Bose-Hubbard chain whose dynamics conserves both a boson number and boson dipole moment, a situation which can arise in strongly tilted optical lattices. The conservation of the dipole moment has a dramatic effect on the phase diagram, which we analyze by combining a field theory analysis with DMRG simulations. In the thermodynamic limit, the phase diagram is dominated by various types of incompressible dipolar condensates. In finite-sized systems, however, it may be possible to stabilize a Bose-Einstein insulator: an exotic compressible phase which is insulating, despite the absence of a charge gap. We suggest several ways by which these exotic phases can be identified in near-term cold-atom experiments.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Studying Cloud and Radiative Impacts Through an Improved Physically Based Representation of Organic Aerosol in a Large-Scale Model (WRF-Chem) (Final Report)
The work performed under this award resulted in the development of a computationally-efficient kinetic model to simulate the chemistry, thermodynamics, and microphysics of organic aerosol. Versions of the kinetic model were used to study a suite of aerosol processes including, multigenerational gas-phase chemistry, phase-state influenced gas/particle partitioning, heterogeneous oxidation, oligomerization reactions, and experimental artifacts. The kinetic model has now been implemented into a regional chemistry-climate model (WRF-Chem) to further study the formation, evolution, properties, and spatiotemporal distribution of organic aerosol at urban, regional, and global scales.
54 ENVIRONMENTAL SCIENCES↗
Multimetallic Layered Composites (MMLCs) for Rapid, Economical Advanced Reactor Deployment (Final Report)
This project focused on the development of multi-metallic layered composites (MMLCs) for advanced fission reactor technologies. There are many instances where one alloy or material simply cannot meet all the demands thrown at it by a reactor system, or cannot allow it to perform as strongly as one would like. Instead of focusing all our effort on developing one perfect alloy, we seek to leverage the design principle of “separation of functionality,” used in many other arenas in design, to boost performance beyond single alloys alone. One illustrative example shows the power of this approach for molten salt-cooled reactors: A three meter tall, three meter diameter reactor vessel made of Incoloy 800 was quoted at $\$$500k in 2018. A Hastelloy N vessel was quoted at $\$$5M. An MMLC vessel, in which a layer of Hastelloy N would be weld-overlaid onto Incoloy 800, was quoted at $\$$700k, and it would achieve the same performance. The potential economic gains of leveraging this approach are therefore substantial. At a minimum, each MMLC would contain one core structural layer and one coolant-facing corrosion-resistant layer. Sometimes, MMLCs required buffer layers, as the structural and corrosion-resistant layers were metallurgically incompatible. In other words, they didn’t always play nice, thus separating layers compatible with both functioned as intermediaries to keep the composite together. However, in doing so we inevitably produce new interfaces, where new issues can arise. Therefore, this project focused on what happens at these interfaces from a combination of high temperatures, irradiation, corrosion, and time. After all, a reactor makes money when it is operating, and outages of any kind erode its economic viability. First, we set out to experimentally prove that MMLCs for at least two advanced reactor systems can be made, today, in US domestic facilities. In this respect we were successful – one MMLC (a Ni-201/Incoloy 800H composite) was successfully made and drawn into two-inch coolant piping. Others were attempted, though new issues relating to cracking in vanadium layers for one and radiation damage performance of the corrosion-resistant layer in another prevented us from moving further in those specific arenas – these are engineering problems which deserve continued focus after this project. Additional experimental work focused on long-term corrosion testing of the outermost layers of the salt-cooled and liquid lead-cooled MMLC concepts, which would then be fed into predictions of how long the MMLCs could last. Next, computational (thermodynamics and atomistic) simulation studies studied how much we expect the interfaces to “blend,” due to the mixing action of neutron irradiation. This eats into both the margin for the structural layer of each MMLC, as dilution from the corrosion-resistant layer into the structural layer would decrease the total load-bearing capacity of an MMLC of finite size. On the other hand, dilution of the corrosion-resistant layer into the structural layer further reduced the margin of corrodible material, reducing the lifetime of the MMLC or necessitating extra thickness to be imparted to the MMLC to meet its functional requirements. Work here focused on irradiation-induced segregation to predict new phases which may embrittle the MMLCs, as well as quantifying irradiation-induced mixing at each interface. The results showed that mixing is expected, but it is both steady and therefore predictable, and not lifetime-limiting for most MMLC concepts – it simply has to be accounted for in calculations of reactor performance when utilizing an MMLC. Then, full-core simulations using the experimentally-derived corrosion data, the computationally discovered irradiation-induced mixing data (partially validated by experiment), and existing, benchmarked core designs for large and small sized reactor concepts (one salt-cooled, one lead-cooled) were conducted to quantify any expansion of reactor operating envelopes achieved by utilizing these MMLCs. This new framework, called REX (Reactor Envelope Expansion), incorporates a combination of core neutronics, thermal hydraulics, and the material performance data derived from this project to see how using an MMLC expands advanced fission reactor operating envelopes. It was discovered that in some cases, MMLC utilization does indeed increase the maximum operating temperatures and cycle lengths of reactor concepts, while in other cases it does not. Finally, our tech-to-market (T2M) strategy was not necessarily to create specific embodiments of MMLCs for immediate sale (because getting into the nuclear market is incredibly slow and laden with regulation, this is a long-term goal), but rather immediate stimulation of US industry using the design approach of MMLCs derived from this project. In this respect we were successful, as one of the PhD students funded on this project co-founded Allium Engineering, Inc., which created a stainless steel / low-alloy steel MMLC to function as chloride corrosion-resistant rebar for embedding into concrete structures. Allium Engineering continues to be successful, having recently opened their first factory as of this writing.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Manufacturing of Al-Ce/Metal-Matrix-Composites (MMC) for Harsh Environments
An integrated modeling/simulation and experimental approach will be used to design and synthesize Al-Ce/MMC for use in key technologies where improved energy efficiency and performance is harsh environments is required. Modeling and simulation work including thermodynamic modeling, DFT calculations, and continuum modeling of casting processes and mechanical behavior, will be combined with lab-scale synthesis to identify potential matrix and reinforcing phase compositions for large-scale synthesis. The experimental synthesis work will rely on lab-scale casting and gas atomization to identify the optimal matrix compositions for pilot/commercial-scale synthesis is Al-Ce/MMC. Selected Al-Ce/MMC will be synthesized by commercial scale melt processing, powder metallurgy and thermomechanical processing. The corrosion resistance, mechanical properties as a function of temperature, and thermal conductivity of the composites will be characterized to validate target properties are met or exceeded. This work will focus on two selected applications; however, the design framework will have broad applicability for composites for numerous harsh service condition applications. We will have synthesized Al-Ce/MMC that exhibit better performance in harsh environments than currently used materials.
36 MATERIALS SCIENCE↗
Achieving High Strength and Creep Resistance in Inconel 740H Superalloy through Wire-Arc Additive Manufacturing and Thermodynamic-Guided Heat Treatment
Inconel 740H superalloy is commonly used in advanced ultra-supercritical power plants since it possesses excellent strength and creep resistance. This study investigates the microstructure and mechanical properties of Inconel 740H superalloy fabricated using wire-arc additive manufacturing. The as-printed microstructure consisted of columnar γ grains with the Laves phase and (Nb, Ti)C carbides as secondary phases. The anisotropy in grain structure increased from the bottom to the top regions, while the hardness was highest in the middle portion of the build. To guide the post-heat treatment design, thermodynamic and kinetic simulations were employed to predict the temperature and time. Complete recrystallization with the Laves phase dissolution occurred throughout the build after homogenization at 1200 °C for 2 h. The peak hardness was achieved after aging at 760 °C for 12 h with the M 23 C 6 carbides decorating the grain boundaries and γ’ precipitates in the grain interior. The yield strength (655 MPa) and ductility (29.5%) in the post-heat treated condition exceeded the design targets (620 MPa, 20%). Stress rupture tests at 750 °C showed that the high-temperature performance was at par with the wrought counterparts. The fracture mode after rupture was identified to be intergranular with the presence of grain boundary cavities along with grain boundary sliding.
36 MATERIALS SCIENCE↗
Statistical Mechanics on Lattices (smol) v0.0.1
smol is a Python implementation of the Cluster Expansion Method and extensions of this methodology; which is used to fit applied lattice models from first principle calculations for subsequent use in Monte Carlo simulations for computing thermodynamic and statistical properties of atomic configuration. smol has a several notable advantages over other similar software packages. The first being its Python implementation which makes it easy to use even for users with little software and coding skills. Despite being implemented in Python, essential Monte Carlo routines are implemented in Cython such that performance is not compromised and is competitive even to similar software implemented in C/C++. Furthermore, the package has specific functionality for handling complex ionic materials (such as cathodes and electrolytes) that is not readily available in other packages. Lastly, the software has a flexible and modular design with the intention of making it fast and efficient to develop and extend the methodology.
Barroso-Luque, Luis↗
Analytical simulation of an integrated life support system
Digital simulation of thermodynamic-chemical equilibriums of integrated life support system
Houck, O. K.↗
Mariner-9 based simulation of radiative convective temperature changes in the Martian dust-laden atmosphere-soil system
A numerical simulation of radiative, conductive, and convective heat transfer of the Martian dust-laden atmosphere-soil system is presented with particular emphasis given to heating/cooling in regions of sharp variation in temperature or absorption and its resultant impact on outgoing planetary spectral radiance, as measured by the Mariner 9 IRIS. Thermal coupling between the ground and atmospheric subsystems is modeled by the total heat flux balance at the interface. In the simulation procedure, local thermodynamic equilibrium (LTE) is assumed, and a combined strong-weak line transmission function permits short- and long-range exchanges of energy from the surface toward space. Direct absorption of insolation in the near-IR bands by both silicate dust and CO2 is incorporated.
Dannevik, W. P.↗
Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS) User's Guide
The Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS) software package is an open source, MATLABSimulink toolbox (plug in) that can be used by industry professionals and academics for the development of thermodynamic and controls simulations.
gas path dynamics↗
System Modeling for a Supercritical Thermal Energy Storage System
This paper describes a thermodynamic model that simulates the discharge cycle of a single-tank thermal energy storage (TES) system using supercritical fluid in a concentrating solar power plant.
Tse, Louis↗
Cycling phosphorus on the Archean Earth: Part II. Phosphorus limitation on primary production in Archean ecosystems
Several lines of evidence point to low rates of net primary production (NPP) in Archean oceans. However, whether Archean NPP was limited by electron donors or nutrients, particularly phosphorus (P), and how these factors might have changed over a billion years of recorded Archean history, remains contentious. One major challenge is to understand quantitatively the biogeochemical cycling of P on the early Earth. In Part I of this series (Hao et al., 2020), we estimated the weathering flux of P to the oceans as a function of temporally increasing continental emergence and elevation through Archean time. In Part II, we conduct thermodynamic and kinetic simulations to understand key processes of P cycling within the Archean ocean, including seafloor weathering, recycling of organic P, the solubility and precipitation of secondary phosphate minerals, and the burial diagenesis of P precipitates. Our calculations suggest low solubilities of apatite minerals in Archean seawater, primarily due to nearly neutral pH and high levels of Ca. This low solubility, in turn, implies a negligible contribution of apatite dissolution to P bioavailability in Archean seawater. We also simulate the solubility limits of common secondary P-bearing minerals, showing that vivianite would have been the least soluble P mineral in ferruginous Archean seawater (0.1–0.3 µM), even at moderate supersaturation states (Ω = 100 or 1000). If vivianite precipitation was kinetically favorable by microbial activities and mineral adsorption, the sinking flux of P as vivianite in Archean seawater could have reached the modern sinking flux, implying that vivianite precipitation was a potentially major sink for P in Archean oceans. During burial diagenesis, however, vivianite in porewater would have become less stable than Ca-phosphates of lower solubility. At elevated temperatures (>100 °C) associated with burial diagenesis and low-grade metamorphism, vivianite is predicted to react irreversibly with calcite to form apatite. Optimistic assumptions about the recycling efficiency of P on the Archean Earth lead us to estimate that by the end of the eon the total flux of P (continental weathering + recycling) could have supported NPP at levels up to 7% of the modern. The total flux of P would have been much lower on the early and middle Archean Earth, whereas fluxes of electron donors could have been higher, suggesting very low productivity and P-limitation of marine ecosystems during much of the eon. Comparing our estimates of NPP as limited by P supply with the estimate by Ward et al. (2019), in which NPP was limited by electron donors and metabolic efficiency, there could have been a transition between P-limited productivity in the early to middle Archean to electron donor-limitation closer to the eon’s end (assuming no oxygenic photosynthesis). Once oxygenic photosynthesis reached ecological significance, probably near the end of the Archean, our estimated flux of P would allow rapid oxidation of atmosphere.
Vivianite↗
Lambda-PFLOTRAN 1.0: a workflow for incorporating organic matter chemistry informed by ultra high resolution mass spectrometry into biogeochemical modeling
Abstract. Organic matter (OM) composition plays a central role in microbial respiration of dissolved organic matter and subsequent biogeochemical reactions. Here, a direct connection of organic matter chemistry and thermodynamics to reactive transport simulators has been achieved through the newly developed Lambda-PFLOTRAN workflow tool that succinctly incorporates carbon chemistry data generated from Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) into reaction networks to simulate organic matter degradation and the resulting biogeochemistry. Lambda-PFLOTRAN is a Python-based workflow, executed through a Jupyter notebook interface, that digests raw FTICR-MS data, develops a representative reaction network based on substrate-explicit thermodynamic modeling (also termed lambda modeling due to its key thermodynamic parameter λ used therein), and completes a biogeochemical simulation with the open source, reactive flow and transport code PFLOTRAN. The workflow consists of the following five steps: configuration, thermodynamic (lambda) analysis, sensitivity analysis, parameter estimation, and simulation output and visualization. Two test cases are provided to demonstrate the functionality of the Lambda-PFLOTRAN workflow. The first test case uses laboratory incubation data of temporal oxygen depletion to fit lambda parameters (i.e., maximum utilization rate and microbial carrying capacity). A slightly more complex second test case fits multiple lambda formulation and soil organic matter release parameters to temporal greenhouse gas generation measured during a soil incubation. Overall, the Lambda-PFLOTRAN workflow facilitates upscaling by using molecular-scale characterization to inform biogeochemical processes occurring at larger scales.
58 GEOSCIENCES↗
Cluster Analysis of Spectroscopic Line Profiles and EUV Emission in RMHD Simulations and Observations of the Solar Atmosphere
Spatially-resolved observations from the IRIS, SDO/AIA, and other space mission and ground-based telescopes, coupled with realistic 3D RMHD simulations, are a powerful tool for analysis of processes in the solar atmosphere. To better understand the dynamical and thermodynamic properties in the simulation data and their connection to observations, it is essential to determine similarities in the behaviors of the synthesized and observed emission. However, the complexity of observational data and physical processes makes comparison of observations and modeling results difficult. In this work, we show the initial results of application of K-Means clustering (unsupervised machine learning) algorithm to two different problems: 1) recognition of the typical spectroscopic line profiles observed by IRIS during solar flares and their typical dynamic behavior; 2) recognition of shocks and heating events in synthetic AIA emission data obtained from StellarBox quiet-Sun simulations. The average silhouette width technique for the KMeans algorithm is utilized in different ways to obtain optimal numbers of clusters. We discuss application of the emission clustering to visualizations of the computational volume, understanding its evolutionary trends and behavior patterns, and inversion (reconstruction) of physical properties of the solar atmosphere from synthesizes emission data.
Sadykov, Viacheslav↗
How Does Vertical Wind Shear Influence Updraft Characteristics and Hydrometeor Distributions in Supercell Thunderstorms?
Abstract Vertical wind shear is known to affect supercell thunderstorms by displacing updraft hydrometeor mass downshear, thereby facilitating the storms’ longevity. Shear also impacts the size of supercell updrafts, with stronger shear leading to wider, less dilute, and stronger updrafts with likely greater hydrometeor production. To more clearly define the role of shear across different vertical layers on hydrometeor concentrations and displacements relative to supercell updrafts, a suite of idealized numerical model simulations of supercells was conducted. Shear magnitudes were systematically varied across the 0–1, 1–6, and 6–12 km AGL layers, while the thermodynamic environment was held fixed. Simulations show that as shear magnitude increases, especially from 1 to 6 km, updrafts become wider and less dilute with an increase in hydrometeor loading, along with an increase in the low-level precipitation area/rate and total precipitation accumulation. Even with greater updraft hydrometeor loading amid stronger shear, updrafts are more intense in stronger shear simulations due to larger thermal buoyancy owing to wider, less dilute updraft cores. Furthermore, downshear hydrometeor displacements are larger in environments with stronger 1–6-km shear. In contrast, there is relatively less sensitivity of hydrometeor concentrations and displacements to variations in either 0–1- or 6–12-km shear. Results are consistent across free tropospheric relative humidity sensitivity simulations, which show an increase in updraft size and hydrometeor mass with increasing free tropospheric relative humidity owing to a reduction in entrainment-driven dilution for wider updrafts in moister environments. Significance Statement Rotating thunderstorms, known as supercells, are able to persist for multiple hours. One common explanation is that large changes in wind speed and/or direction with height, or shear, transport rain/hail away from supercell updrafts, supporting their maintenance. The strong shear within supercell environments, however, may also lead to greater rail/hail amounts, thereby leading to weaker storms due to this extra mass of water/ice within updrafts. Furthermore, the impact of shear across different height layers on supercell rain/hail characteristics has not been thoroughly investigated. In this study, computer simulations of supercells were conducted to determine that shear occurring between 1 and 6 km above ground level has a large impact on rain/hail distribution in supercells and that stronger shear in this layer leads to wider/stronger supercells with greater rain/hail accumulations at the surface. Additionally, some of the extra mass of water/ice is transported farther away from updrafts due to the stronger environmental storm-relative winds.
Meteorology & Atmospheric Sciences↗