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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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DOE OSTI2022

Hybrid large-eddy simulation with adaptive downstream anisotropic eddy viscosity model

Turbulence pervades most flows of engineering interest, and its prediction remains a challenge on both accuracy and cost. One promising predictive approach that reduces cost combines large-eddy simulation (LES) with simulation based on Reynolds averaged Navier–Stokes equations (RANS). This study presents a method to overcome stability and accuracy issues associated with these hybrid LES-RANS methods. The method developed involves extracting the Reynolds stresses from the upstream LES solution and then using that information to convert the downstream RANS model from a scalar eddy-viscosity model to an anisotropic nonlinear eddy-viscosity model. The method developed differs from the downstream tensorial eddy-viscosity model by being independent of the coordinate system. The method developed was evaluated by computing film cooling of a flat plate with the coolant injected through one row of circular holes. Results obtained show instabilities at the LES-to-RANS interface to be eliminated. Also, the method developed yielded solutions that compare reasonably well with those from LES, even though a significant portion of the flow is computed by the adapted anisotropic RANS model instead of LES, which significantly reduced the number of grid points and computational time needed. Since modification of the downstream RANS model is based on information extracted from the upstream LES solution, the method developed is adaptive to the problem being studied.

42 ENGINEERING↗

DOE OSTI2022

Probabilistic constrained Bayesian inversion for transpiration cooling

Abstract To enable safe operations in applications such as rocket combustion chambers, the materials require cooling to avoid material damage. Here, transpiration cooling is a promising cooling technique. Numerous studies investigate possibilities to simulate and evaluate the complex cooling mechanism. One naturally arising question is the amount of coolant required to ensure a safe operation. To study this, we introduce an approach that determines the posterior probability distribution of the Reynolds number using an inverse problem and constraining the maximum temperature of the system under parameter uncertainties. Mathematically, this chance inequality constraint is dealt with by a generalized polynomial chaos expansion of the system. The posterior distribution will be evaluated by different Markov chain Monte Carlo based methods. A novel method for the constrained case is proposed and tested among others on two‐dimensional transpiration cooling models.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

A dynamic variational multiscale method on unstructured meshes for stationary transport problems

Here, this paper presents a variational multiscale (VMS) based finite element method where the stabilization parameter is computed dynamically. The current dynamic procedure takes in a general structure/form of the stabilization parameter with unknown coefficients and computes them dynamically in a local fashion resulting in a dynamic VMS-based finite element method. Thus, a static stabilization parameter with pre-defined coefficients is not needed. A variational Germano identity (VGI) based local procedure suitable for unstructured meshes is developed to perform the dynamic computation in a local fashion. The local VGI based procedure is applied for each interior vertex in the mesh and unknown coefficients are first determined locally at each vertex, and subsequently, for each element a maximum value is taken over the vertices of the element. To make the current procedure practical, a coarser secondary solution is constructed from the primary coarse-scale solution, which is done locally over a patch of elements around each interior vertex. Further, averaging steps are employed to make the local dynamic procedure robust. Currently, the new dynamic VMS formulation is applied to steady problems governed by the advection-diffusion and incompressible Navier-Stokes equations in both 1D and 2D to demonstrate its efficacy and effectiveness.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Thermal insulation versus capacitance: A simulation experiment comparing effects of shade and hyporheic exchange on daily and seasonal stream temperature cycles

In streams where water temperatures stress native biota, management of riparian shade or hyporheic exchange are both considered viable management strategies for reducing the peaks of daily and seasonal stream channel temperature cycles. Although shade and hyporheic exchange may have similar effects on stream temperatures, their mechanisms differ. Improved understanding of the heat-exchange mechanisms influenced by shade and hyporheic exchange will aid in the appropriate application of either stream temperature management strategy. To illustrate a conceptual model highlighting shade as ‘thermal insulation’ and hyporheic exchange imparting ‘thermal capacitance’ to a stream reach, we conducted an in-silico simulation modelling experiment increasing shade or hyporheic exchange parameters on an idealized, hypothetical stream. We assessed the potential effects of increasing shade or hyporheic exchange on a stream reach using an established process-based heat-energy budget model of stream-atmosphere heat exchange and incorporated an advection-driven hyporheic heat exchange routine. The model tracked heat transport through the hyporheic zone and exchange with the stream channel, while including the effects of hyporheic water age distribution on upwelling hyporheic temperatures. Results showed that shade and hyporheic exchange similarly damped diurnal temperature cycles and differentially altered seasonal cycles of our theoretical stream. In winter, hyporheic exchange warmed simulated channel temperatures whereas shade had little effect. In summer, both shade and hyporheic exchange cooled channel temperatures, though the effects of shade were more pronounced. Our simple-to-grasp analogies of ‘thermal insulation’ for shade effects and ‘thermal capacitance’ for hyporheic exchange effects on stream temperature encourage more accurate conceptualization of complex, dynamic heat exchange processes among the atmosphere, stream channel, and alluvial aquifer.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Algorithm advances and applications of time‐dependent first‐principles simulations for ultrafast dynamics

Abstract Far from equilibrium phenomenon is a central theme of contemporary material research. Such phenomenon can exhibit itself in atomic structure and dynamics, but very often it also happens as non‐equilibrium phenomenon in the electronic structure. In ab initio material simulation, density functional theory (DFT) has played an essential role in studying electronic ground state problems. For excited states, besides many‐body perturbation theory, another powerful tool is the time dependent DFT (TDDFT) method. In particular, the real‐time TDDFT (rt‐TDDFT) method can be used to simulate many non‐equilibrium phenomena directly. Here we introduce our works on some algorithm advances based on our recently rt‐TDDFT method. This method uses the plane‐wave basis set, and significantly accelerates its efficiency by increasing the time step from 0.1–1 as in traditional methods to 0.2–0.5 fs. The noncollinear magnetic moments and spin–orbit coupling have also been included in our rt‐TDDFT method. Furthermore, a Boltzmann‐TDDFT algorithm has been developed to solve the hot carrier overheating problem in Ehrenfest dynamics, and a natural orbital branching algorithm has been developed to overcome the mean‐field approximation in Ehrenfest dynamics nuclear trajectory, thus allows stochastic multiple paths in chemical reactions. Utilizing these methods, we have studied the photoinduced ultrafast demagnetization, ultrafast phase transition, energy transfer between plasmon and hot carriers, as well as the high‐energy ion implantation and low‐energy atomic diffusion in semiconductors. We believe the tools as the ones introduced here can enable us to study a wide range of phenomena which are of great interest in modern day material research. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory

Liu, Wen‐Hao↗

DOE OSTI2022

Chemical transformations and transport phenomena at interfaces

Abstract Interfaces, the boundary that separates two or more chemical compositions and/or phases of matter, alters basic chemical and physical properties including the thermodynamics of selectivity, transition states, and pathways of chemical reactions, nucleation events and phase growth, and kinetic barriers and mechanisms for mass transport and heat transport. While progress has been made in advancing more interface‐sensitive experimental approaches, their interpretation requires new theoretical methods and models that in turn can further elaborate on the microscopic physics that make interfacial chemistry so unique compared to the bulk phase. In this review, we describe some of the most recent theoretical efforts in modeling interfaces, and what has been learned about the transport and chemical transformations that occur at the air–liquid and solid–liquid interfaces. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Structure and Mechanism > Computational Materials Science Software > Quantum Chemistry Software > Simulation Methods

Hao, Hongxia↗

DOE OSTI2020