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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Structure of cyano-anion ionic liquids: X-ray scattering and simulations

Ionic liquids with cyano anions have long been used because of their unique combination of low-melting temperatures, reduced viscosities, and increased conductivities. Recently we showed that cyano anions in ionic liquids are particularly interesting for their potential use as electron donors to excited state photo-acceptors [B. Wu et al., J. Phys. Chem. B 119, 14790–14799 (2015)]. Here we report on bulk structural and quantum mechanical results for a series of ionic liquids based on the 1-ethyl-3-methylimidazolium cation, paired with the following five cyano anions: SeCN - , SCN - , N(CN) $-\atop{2}$ , C(CN) $-\atop{3}$ , and B(CN) $-\atop{4}$ . By combining molecular dynamics simulations, high-energy X-ray scattering measurements, and periodic boundary condition DFT calculations, we are able to obtain a comprehensive description of the liquid landscape as well as the nature of the HOMO-LUMO states for these ionic liquids in the condensed phase. Features in the structure functions for these ionic liquids are somewhat different than the commonly observed adjacency, charge-charge, and polarity peaks, especially for the bulkiest B(CN) $-\atop{4}$ anion. While the other four cyano-anion ionic liquids present an anionic HOMO, the one for Im $+\atop{2,1}$ /B(CN) $-\atop{4}$ is cationic.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Quantum simulations of excited states with active-space downfolded Hamiltonians

Many-body techniques based on the double unitary coupled cluster ansatz (DUCC) can be used to downfold electronic Hamiltonians into low-dimensional active spaces. It can be shown that the resulting dimensionality reduced Hamiltonians are amenable for quantum computing. Recent studies performed for several benchmark systems using quantum phase estimation (QPE) algorithms demonstrated that these formulations can recover a significant portion of ground-state dynamical correlation effects that stem from the electron excitations outside of the active space. These results have also been confirmed in studies of ground-state potential energy surfaces using quantum simulators. In this letter, we study the effectiveness of the DUCC formalism in describing excited states. We also emphasize the role of the QPE formalism and its stochastic nature in discovering/identifying excited states or excited-state processes in situations when the knowledge about the true configurational structure of a sought after excited state is limited or postulated (due to the specific physics driving excited-state processes of interest). In this context, we can view the QPE algorithm as an engine for verifying various hypotheses for excited-state processes and providing statistically meaningful results that correspond to the electronic state(s) with the largest overlap with a postulated configurational structure. We illustrate these ideas on examples of strongly cor- related molecular systems, characterized by small energy gaps and high density of quasi-degenerate states around the Fermi level.

quantum chemistry, quantum computing, computationa↗
DOE OSTI2023

Bayesian Parameter Estimation of the k-ω Shear Stress Transport Model for Accurate Simulations of Impinging-Jet Heat Transfer

Given the lack of fusion-relevant component test facilities, current estimates of the thermo-fluid performance of plasma-facing components are based for the most part on numerical simulations. A major source of uncertainty in these simulations is the semiempirical turbulence (closure) models for the Reynolds stresses appearing in the governing Reynolds-averaged Navier-Stokes equations, which involve a set of constants that depend upon the flow. The objective of this study is to evaluate Bayesian parameter estimation of turbulence closure constants in ANSYS Fluent to model heat transfer in impinging jets. The Bayesian statistical calibration produces a probability distribution for these constants from experimental data; the maximum a posteriori estimates are then taken to be the calibrated constants, or parameters. The turbulence model constants are calibrated using an experimental study of a submerged jet of air impinging on a flat heated surface at Reynolds numbers Re = O(10 4 ) and impingement distance in jet diameters H/d = 2. Numerical predictions using the calibrated model parameters are then compared with those generated using the default constants. Predictions obtained with model parameters calibrated on datasets of two different sizes are compared to evaluate the effect of the number of calibration samples. Lastly, the extrapolative ability of the calibrated model is examined by predictions at a Re beyond the calibration values.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Interfaces of dicationic ionic liquids and graphene: a molecular dynamics simulation study

Molecular dynamics simulations were performed to investigate the interfacial structure and capacitance of electrical double layers (EDLs) in dicationic ionic liquids (DILs) 1-alkyl-3-dimethylimidazolium tetrafluoroborate [Cn(mim)2](BF4)2 (n = 3, 6, 9), with respect to a baseline of a monocationic ionic liquid [C3mim][BF4], near planar carbon electrodes consisting of graphene sheets. The simulation results show that an adsorbed layer with double peaks is exclusively found for [C3(mim)2](BF4)2, while a single peak of the other three cations is observed at the neutral electrode, due to the difference in ion–wall interaction and cation–anion association. As the electrode becomes negatively charged, the second peak of [C3(mim)2]2+ is dramatically reduced, whereas those of [C6(mim)2]2+ and [C9(mim)2]2+ become non-trivial. The capacitance–potential curve of EDLs in DILs manifests a transition from camel shape to bell shape as the cation chain length increases, which is attributed to the enlargement of ion adsorption (per unit charge) on the electrode and the decrease of attractive interaction between ions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Numerical simulation of the hot-tail runaway electron production mechanism using CQL3D and comparison with Smith–Verwichte analytical model

Abstract The hot-tail mechanism of runaway electron (RE) production (Harvey et al 2000 Phys. Plasmas 7 4590) is the primary source of RE in the case of rapidly cooling tokamak plasma. Quantifying this mechanism is very important as it can provide most of the post-thermal-quench (TQ) current, or a seed current for the secondary source of RE through the avalanche mechanism. An analytic model which omits pitch-angle scattering is often used in literature for estimating the hot-tail RE density (Smith and Verwichte 2008 Phys. Plasmas 15 072502). In the present study, we use the CQL3D bounce-averaged Fokker–Planck code (Harvey and McCoy 1992 Proc. IAEA Technical Committee Meeting on Advances in Simulation and Modeling of Thermonuclear Plasmas p 527) to test the limits of validity of the model. In particular, we examine the cases of Z = 1 and Z = 18 ions, for sets of different initial temperature, density, electric field and the characteristic time of temperature decay. We show that for Z = 1 plasma, the ratio of RE density computed by CQL3D to that estimated from the model is within 0.6–6.0 in studied cases. For the Z = 18 case, this factor is systematically a much smaller number, typically 0.02–0.6. We suggest a simple correction to the model that narrows down the range of this ratio to 0.3–3.8 in all of the cases, including Z = 1 and Z = 18 plasmas.

Physics↗
DOE OSTI2014

Linear-algebraic bath transformation for simulating complex open quantum systems

In studying open quantum systems, the environment is often approximated as a collection of non-interacting harmonic oscillators, a configuration also known as the star-bath model. It is also well known that the star-bath can be transformed into a nearest-neighbor interacting chain of oscillators. The chain-bath model has been widely used in renormalization group approaches. The transformation can be obtained by recursion relations or orthogonal polynomials. Based on a simple linear algebraic approach, we propose a bath partition strategy to reduce the system-bath coupling strength. As a result, the non-interacting star-bath is transformed into a set of weakly coupled multiple parallel chains. Furthermore, the transformed bath model allows complex problems to be practically implemented on quantum simulators, and it can also be employed in various numerical simulations of open quantum dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

FAST Modularization Framework for Wind Turbine Simulation: Full-System Linearization: Preprint

The wind engineering community relies on multiphysics engineering software to run nonlinear time-domain simulations e.g. for design-standards-based loads analysis. Although most physics involved in wind energy are nonlinear, linearization of the underlying nonlinear system equations is often advantageous to understand the system response and exploit well-established methods and tools for analyzing linear systems. This paper presents the development and verification of the new linearization functionality of the open-source engineering tool FAST v8 for land-based wind turbines, as well as the concepts and mathematical background needed to understand and apply it correctly.

17 WIND ENERGY↗
DOE OSTI2020

Fast Approximate Methods for Modified Gravity Cosmological Simulations

The accelerated expansion of the Universe poses a major theoretical puzzle. Although the assumption of a non-zero cosmological constant provides a minimal extension of general relativity that is consistent with observational data, many theories of modified gravity have been suggested as possible alternatives. Predictions of structure formation for these models in the fully nonlinear regime are very expensive and it is difficult, if not impossible, to explore such a huge space of models and parameters using high-resolution N-body simulations. Even in the mildly nonlinear regime, perturbative methods can become extremely complex. We explore whether simplified dynamical approximations, applicable for a certain set of cosmological probes, can be used to investigate models of modified gravity with acceptable accuracy in the latter instance. For the case of chameleon gravity, we find that these methods can indeed be used to explore the region around the baryon acoustic oscillation scale, k ~ 0:1 hMpc-1 but not much further.

cosmology↗
DOE OSTI2020

Perturbation theory for modeling galaxy bias: validation with simulations of the Dark Energy Survey

We describe perturbation theory (PT) models of galaxy bias for applications to photometric galaxy surveys. We model the galaxy-galaxy and galaxy-matter correlation functions in configuration space and validate against measurements from mock catalogs designed for the Dark Energy Survey (DES). We find that an effective PT model with five galaxy bias parameters provides a good description of the 3D correlation functions above scales of 4 Mpc/$h$ and $z < 1$. Our tests show that at the projected precision of the DES-Year 3 analysis, two of the non-linear bias parameters can be fixed to their co-evolution values, and a third (the $k^2$ term for higher derivative bias) set to zero. The agreement is typically at the 2 percent level over scales of interest, which is the statistical uncertainty of our simulation measurements. To achieve this level of agreement, our {\it fiducial} model requires using the full non-linear matter power spectrum (rather than the 1-loop PT one). We also measure the relationship between the non-linear and linear bias parameters and compare them to their expected co-evolution values. We use these tests to motivate the galaxy bias model and scale cuts for the cosmological analysis of the Dark Energy Survey; our conclusions are generally applicable to all photometric surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

3D Simulations Capture the Persistent Low-Mode Asymmetries Evident in Laser-Direct-Drive Implosions on OMEGA

Spherical implosions in Inertial Confinement Fusion (ICF) are inherently sensitive to perturbations that may arise from experimental constraints and errors. Control and mitigation of low-mode (long wavelengths) perturbations is a key milestone to improving implosion performances. Here, we present the first 3-D radiation-hydrodynamic simulations of directly driven ICF implosions with an inline package for polarized Crossed-Beam Energy Transfer (CBET). Simulations match bang times, yields (separately accounting for laser-induced high modes and fuel age), hot spot flow velocities and direction, for which polarized CBET contributes to the systematic flow orientation evident in the OMEGA implosion database. Current levels of beam mispointing, imbalance, target offset and asymmetry from polarized CBET degrade yields by more than 40%. The effectiveness of two mitigation strategies for low-modes is explored.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Simulation Tool to Assess Mechanical and Electrical Stresses on Wind Turbine Generators: Preprint

Wind turbine generators (WTGs) consist of many different components to convert kinetic energy of the wind into electrical energy for end users. Wind energy is accessed to provide mechanical torque for driving the shaft of the electrical generator. The conversion from wind power to mechanical power is governed by the aerodynamic conversion. The aerodynamic-electrical-conversion efficiency of a WTGis influenced by the efficiency of the blades, the gearbox, the generator, and the power converter. This paper describes the use of MATLAB/Simulink to simulate the electrical and grid-related aspects of a WTG coupled with the FAST aero-elastic wind turbine computer-aided engineering tool to simulate the aerodynamic and mechanical aspects of a WTG. The combination of the two enables studiesinvolving both electrical and mechanical aspects of a WTG. This digest includes some examples of the capabilities of the FAST and MATLAB coupling, namely the effects of electrical faults on the blade moments.

17 WIND ENERGY↗
DOE OSTI2017

Exploratory Modeling and Simulation of the Evolutionary Dynamics of Single-Stranded RNA Virus Populations

Infection, replication and mutation govern the population dynamics of viruses and are the key mechanisms driving their evolution. In particular, RNA viruses (such as the causative agents of Ebola, Dengue, Zika, West Nile, and SARS) have the highest mutation rates which enable them to form highly diverse populations within a single host, evade immune responses and develop resistances to drugs. Understanding the complexity of virus evolution is crucial for developing reliable countermeasures. We present an exploratory simulation model to study the evolution of heterogeneous virus populations in heterogeneous cell environments. This is a unique model that operates at three scales and captures the core mechanisms of the evolutionary process. To the best of our knowledge, this is the first HPC-based simulation of its kind.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Direct Numerical Simulation of the Flow through a Randomly Packed Pebble Bed

The proposition for molten salt and high-temperature gas-cooled reactors has increased the focus on the dynamics and physics in randomly packed pebble beds. Research is being conducted on the validity of these designs as a possible contestant for the fourth-generation nuclear power systems. A detailed understanding of the coolant flow behavior is required in order to ensure proper cooling of the reactor core during normal and accident conditions. In order to increase the understanding of the flow through these complex geometries and enhance the accuracy of lower-fidelity modeling, high-fidelity approaches such as direct numerical simulation (DNS) can be utilized. Nek5000, a spectral-element computational fluid dynamics (CFD) code, was used to develop DNS fluid flow data. The flow domain consisted of 147 pebbles enclosed by a bounding wall. In the work presented, the Reynolds numbers ranged from 430 to 1050 based on the pebble diameter and inlet velocity. Characteristics of the flow domain such as volume averaged porosity, axial porosity, and radial porosity were studied and compared with correlations available in the literature. Friction factors from the DNS results for all Reynolds numbers were compared with correlations in the literature. The first- and second-order statistics show good agreement with the available experimental data. Turbulence length scales were analyzed in the flow. Reynolds stress anisotropy was characterized by utilizing invariant analysis. Overall, the results of the analysis in this study provide deeper understanding of the flow behavior and the effect of the wall in packed beds.

Yildiz, Mustafa Alper↗
DOE OSTI2017

Local-Scale Simulations of Nucleate Boiling on Micrometer Featured Surfaces: Preprint

A high-fidelity computational fluid dynamics (CFD)-based model for bubble nucleation of the refrigerant HFE7100 on micrometer-featured surfaces is presented in this work. The single-fluid incompressible Navier-Stokes equations, along with energy transport and natural convection effects are solved on a featured surface resolved grid. An a priori cavity detection method is employed to convert raw profilometer data of a surface into well-defined cavities. The cavity information and surface morphology are represented in the CFD model by geometric mesh deformations. Surface morphology is observed to initiate buoyancy-driven convection in the liquid phase, which in turn results in faster nucleation of cavities. Simulations pertaining to a generic rough surface show a trend where smaller size cavities nucleate with higher wall superheat. This local-scale model will serve as a self-consistent connection to larger device scale continuum models where local feature representation is not possible.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A Kinetic Monte Carlo Approach for Simulating Cascading Transmission Line Failure

In this work, cascading transmission line failures are studied through a dynamical model of the power system operating under fixed conditions. The power grid is modeled as a stochastic dynamical system where first-principles electromechanical dynamics are excited by small Gaussian disturbances in demand and generation around a specified operating point. In this context, a single line failure is interpreted in a large deviation context as a first escape event across a surface in phase space defined by line security constraints. The resulting system of stochastic differential equations admits a transverse decomposition of the drift, which leads to considerable simplification in evaluating the quasipotential (rate function) and, consequently, computation of exit rates. Tractable expressions for the rate of transmission line failure in a restricted network are derived from large deviation theory arguments and validated against numerical simulations. Extensions to realistic settings are considered, and individual line failure models are aggregated into a Markov model of cascading failure inspired by chemical kinetics. Cascades are generated by traversing a graph composed of weighted edges representing transitions to degraded network topologies. Numerical results indicate that the Markov model can produce cascades with qualitative power-law properties similar to those observed in empirical cascades.

Kinetic Monte Carlo, rare events, Cascading Failur↗