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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 433 records · Page 24

Verification of Coupled Hydraulic Fracturing Simulators Using Laboratory-Scale Experiments

In this work, we aim to verify the predictions of the numerical simulators, which are used for designing field-scale hydraulic stimulation experiments. Although a strong theoretical understanding of this process has been gained over the past few decades, numerical predictions of fracture propagation in low-permeability rocks still remains a challenge. Against this background, we performed controlled laboratory-scale hydraulic fracturing experiments in granite samples, which not only provides high-quality experimental data but also a well-characterized experimental set-up. Using the experimental pressure responses and the final fracture sizes as benchmark, we compared the numerical predictions of two coupled hydraulic fracturing simulators—CSMP and GEOS. Both the simulators reproduced the experimental pressure behavior by implementing the physics of Linear Elastic Fracture Mechanics (LEFM) and lubrication theory within a reasonable degree of accuracy. The simulation results indicate that even in the very low-porosity (1–2 %) and low-permeability (10 -18 m 2 - 10 -19 m 2 ) crystalline rocks, which are usually the target of EGS, fluid-loss into the matrix and unsaturated flow impacts the formation breakdown pressure and the post-breakdown pressure trends. Therefore, underestimation of such parameters in numerical modeling can lead to significant underestimation of breakdown pressure. The simulation results also indicate the importance of implementing wellbore solvers for considering the effect of system compressibility and pressure drop due to friction in the injection line. The varying injection rate as a result of decompression at the instant of fracture initiation affects the fracture size, while the entry friction at the connection between the well and the initial notch may cause an increase in the measured breakdown pressure.

15 GEOTHERMAL ENERGY↗

Coupled Lindblad Pseudomode Theory for Simulating Open Quantum Systems

Coupled Lindblad pseudomode theory is a promising approach for simulating non-Markovian quantum dynamics on both classical and quantum platforms, with dynamics that can be realized as a quantum channel. We provide theoretical evidence that the number of coupled pseudomodes only needs to scale as polylog⁡(𝑇/𝜖) in the simulation time 𝑇 and precision 𝜖. Inspired by the realization problem in control theory, we also develop a robust numerical algorithm for constructing the coupled modes that avoid the nonconvex optimization required by existing approaches. We demonstrate the effectiveness of our method by computing population dynamics and absorption spectra for the spin-boson model. Furthermore, this Letter provides a significant theoretical and computational improvement to the coupled Lindblad framework, which impacts a broad range of applications from classical simulations of quantum impurity problems to quantum simulations on near-term quantum platforms.

Anderson impurity model↗

Hole dynamics in a photovoltaic donor-acceptor couple revealed by simulated time-resolved X-ray absorption spectroscopy

Theoretical and experimental methodologies that can characterize electronic and nuclear dynamics, and the coupling between the two, are needed to understand photoinduced charge transfer in molecular building blocks used in organic photovoltaics. Ongoing developments in ultrafast pump-probe techniques such as time-resolved X-ray absorption spectroscopy, using an X-ray free electron laser in combination with an ultraviolet femtosecond laser, present desirable probes of coupled electronic and nuclear dynamics. In this work, we investigate the charge transfer dynamics of a donor-acceptor pair, which is widely used as a building block in low bandgap block copolymers for organic photovoltaics. We simulate the dynamics of the benzothiadiazole-thiophene molecule upon photoionization with a vacuum ultraviolet (VUV) pulse and study the potential of probing the subsequent charge dynamics using time-resolved X-ray absorption spectroscopy. The photoinduced dynamics are calculated using on-the-fly nonadiabatic molecular dynamics simulations based on Tully's Fewest Switches Surface Hopping approach. We calculate the X-ray absorption spectrum as a function of time after ionization at the Hartree-Fock level. The changes in the time-resolved X-ray absorption spectrum at the sulfur K-edge reveal the ultrafast charge carrier dynamics in the molecule occurring on a femtosecond time scale. These theoretical findings anticipate that ultrafast time-resolved X-ray absorption spectroscopy using an X-ray probe in combination with a VUV pump offers a new approach to investigate the detailed dynamics of organic photovoltaic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Green’s Function Coupled-Cluster Approach: Simulating Photoelectron Spectra for Realistic Molecular Systems

In this paper we present an efficient implementation for the analytical energy- dependent coupled cluster Green’s function with singles and doubles (GFCCSD) approach with our first practice being computing spectral functions of real molecular systems. Due to its algebraic structure, the presented method is highly scalable, and is capable of computing spectral function for a given molecular system in any energy region. Several typical examples have been given to demonstrate its capability of computing spectral functions not only in the valence band, but also in the core-level energy region. Satellite peaks have been observed in the inner valence band and core-level energy region where many-body effect becomes significant and single particle picture of ionization often breaks down. The accuracy test has been carried out by extensively comparing our GFCCSD results with experimental results as well as the theoretical results from other methods. It turns out GFCCSD method is able to provide qualitative or semi-quantitative level of description of ionization processes in both the core and valence regimes. To significantly improve the GFCCSD results for the main states, larger basis set can usually be employed, whereas the improvement of the GFCCSD results for the satellite states needs higher order many-body terms to be included in the GFCC implementation.

electronic structure theory↗

Fully-Coupled Metallic Fuel Performance Simulations using BISON

This document is a set of slides intended to accompany a talk at a meeting. The first topic taken up is zirconium redistribution. The rod edge Zr increase is evidently due to the Soret term and temperature gradient. Then metallic fission gas release modeling is considered. Based on a GRSIS/FEAST model, the approach of generating fission gas in the fuel matrix is described. A sensitivity study on parameters is presented, including sodium bond & diffusion coefficient sensitivity along with dt sensitivity. Finally, results of some coupled simulations are shown, with ideas about future work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Coupling fast fluid dynamics and multizone airflow models in Modelica Buildings library to simulate the dynamics of HVAC systems

Multizone models are widely used in building airflow and energy performance simulations due to their fast computing speed. However, multizone models assume that the air in a room is well mixed, consequently limiting their application. In specific rooms where this assumption fails, the use of computational fluid dynamics (CFD) models may be an alternative option. Previous research has mainly focused on coupling CFD models and multizone models to study airflow in large spaces. While significant, most of these analyses did not consider the coupled simulation of the building airflow with the building’s Heating, Ventilation, and Air-Conditioning (HVAC) systems. This paper tries to fill the gap by integrating the models for HVAC systems with coupled multizone and CFD simulations for airflows, using the Modelica simulation platform. To improve the computational efficiency, we incorporated a simplified CFD model named fast fluid dynamics (FFD). We first introduce the data synchronization strategy and implementation in Modelica. Then, we verify the implementation using two case studies involving an isothermal and a non-isothermal flow by comparing model simulations to experiment data. Afterward, we study another three cases that are deemed more realistic. Furthermore, this is done by attaching a variable air volume (VAV) terminal box and a VAV system to previous flows to assess the capability of the models in studying the dynamic control of HVAC systems. Finally, we discuss further research needs on the coupled simulation using the models.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Hybrid particle-in-cell simulations of electromagnetic coupling and waves from streaming burst debris

Various systems can be modeled as a point-like explosion of ionized debris into a magnetized, collisionless background plasma-including astrophysical examples, active experiments in space, and laser-driven laboratory experiments. Debris streaming from the explosion parallel to the magnetic field may drive multiple resonant and non-resonant ion-ion beam instabilities, some of which can efficiently couple the debris energy to the background and may even support the formation of shocks. We present a large-scale hybrid (kinetic ions + fluid electrons) particle-in-cell simulation, extending hundreds of ion inertial lengths from a 3D explosion, that resolves these instabilities. We show that the character of these instabilities differs notably from the 1D equivalent by the presence of unique transverse structure. Additional 2D simulations explore how the debris beam length, width, density, and speed affect debris-background coupling, with implications for the generation of quasi-parallel shocks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Investigating SU(3) with Nf=8 fundamental fermions at strong renormalized coupling

Lattice simulations have observed a novel strong coupling symmetric mass generation (SMG) phase for the SU(3) gauge system with $N_f=8$ fundamental fermions (represented by two sets of staggered fields) at very large renormalized coupling ($g^2_{GF} \gtrsim 25$). The results of Phys.Rev.D 106 (2022) 014513 suggest that the SMG phase is separated from the weak coupling, conformal phase by a continuous phase transition, implying that the SMG phase exists in the continuum limit. To scrutinize these findings, we are generating a set of large volume zero temperature ensembles using nHYP improved staggered fermions with additional Pauli-Villars fields to tame gauge field fluctuations. We consider the low-lying meson spectrum and verify the existence of the SMG phase. Based on a finite size scaling analysis we predict that the phase transition between the strong and weak coupling phases is likely governed by a merged fixed point that is ultraviolet in the strong coupling but infrared in the weak coupling side. This finding suggests that the SU(3) 8-flavor system sits at the opening of the conformal window

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

An approach for coupled-code multiphysics core simulations from a common input

This study describes an approach for coupled-code multiphysics reactor core simulations that is being developed by the Virtual Environment for Reactor Applications (VERA) project in the Consortium for Advanced Simulation of Light-Water Reactors (CASL). In this approach a user creates a single problem description, called the “VERAIn” common input file, to define and setup the desired coupled-code reactor core simulation. A preprocessing step accepts the VERAIn file and generates a set of fully consistent input files for the different physics codes being coupled. The problem is then solved using a single-executable coupled-code simulation tool applicable to the problem, which is built using VERA infrastructure software tools and the set of physics codes required for the problem of interest. The approach is demonstrated by performing an eigenvalue and power distribution calculation of a typical three-dimensional 17 × 17 assembly with thermal–hydraulic and fuel temperature feedback. All neutronics aspects of the problem (cross-section calculation, neutron transport, power release) are solved using the Insilico code suite and are fully coupled to a thermal–hydraulic analysis calculated by the Cobra-TF (CTF) code. The single-executable coupled-code (Insilico-CTF) simulation tool is created using several VERA tools, including LIME (Lightweight Integrating Multiphysics Environment for coupling codes), DTK (Data Transfer Kit), Trilinos, and TriBITS. Parallel calculations are performed on the Titan supercomputer at Oak Ridge National Laboratory using 1156 cores, and a synopsis of the solution results and code performance is presented. Finally, ongoing development of this approach is also briefly described.

97 MATHEMATICS AND COMPUTING↗

THE APPLICATION OF MAMMOTH FOR A DETAILED TIGHTLY COUPLED FUEL PIN SIMULATION WITH A STATION BLACKOUT

Accurate calculation of desired quantities to predict fuel behavior requires the solution of interlinked equations representing different physics. Traditional fuels performance codes often rely on internal empirical models for the pin power density and a simplified boundary condition on the cladding edge. These simplifications are performed because of the difficulty of coupling applications or codes on differing domains and mapping the required data. To demonstrate an approach closer to first principles, the neutronics application Rattlesnake and the thermal hydraulics application RELAP-7 were coupled to the fuels performance application BISON under the master application MAMMOTH. A single fuel pin was modeled based on the dimensions of a Westinghouse 17x17 fuel rod. The simulation consisted of a depletion period of 1343 days, roughly equal to three full operating cycles, followed by a station blackout (SBO) event. The fuel rod was depleted for 1343 days for a near constant total power loading of 65.81 kW. After 1343 days the fission power was reduced to zero (simulating a reactor shut-down). Decay heat calculations provided the time-varying energy source after this time. For this problem, Rattlesnake, BISON, and RELAP-7 are coupled under MAMMOTH in a split operator approach. Each system solves its physics on a separate mesh and, for RELAP-7 and BISON, on only a subset of the full problem domain. Rattlesnake solves the neutronics over the whole domain that includes the fuel, cladding, gaps, water, and top and bottom rod holders. Here BISON is applied to the fuel and cladding with a 2D axi-symmetric domain, and RELAP-7 is applied to the flow of the circular outer water channel with a set of 1D flow equations. The mesh on the Rattlesnake side can either be 3D (for low order transport) or 2D (for diffusion). BISON has a matching ring structure mesh for the fuel so both the power density and local burn up are copied accurately from Rattlesnake. At each depletion time step, Rattlesnake calculates a power density, fission density rate, burn-up distribution and fast flux based on the current water density and fuel temperature. These are then mapped to the BISON mesh for a fuels performance solve. BISON calculates the fuel temperature and cladding surface temperature based upon the current power density and bulk fluid temperature. RELAP-7 then calculates the fluid temperature, water density fraction and water phase velocity based upon the cladding surface temperature. The fuel temperature and the fluid density are then passed back to Rattlesnake for another neutronics calculation. Six Picard or fixed-point style iterations are preformed in this manner to obtain consistent tightly coupled and stable results. For this paper a set of results from the detailed calculation are provided for both during depletion and the SBO event. We demonstrate that a detailed calculation closer to first principles can be done under MAMMOTH between different applications on differing domains.

36 MATERIALS SCIENCE↗

Simulated hydrological dynamics and coupled iron redox cycling impact methane production in an Arctic soil: Modeling Archive

This Modeling Archive is in support of an NGEE Arctic publication "Simulated hydrological dynamics and coupled iron redox cycling impact methane production in an Arctic soil" in the Journal of Geophysical Research-Biogeosciences. We simulated biogeochemical cycling in arctic soils using the PFLOTRAN geochemical model combined with measurements from previous NGEE Arctic incubations of polygonal permafrost soils in northern Alaska (Zheng et al., 2018). Simulated iron cycling, carbon dioxide production, and methane production were compared with incubation measurements and the parameterized model was then used to simulate coupled iron and carbon cycling over repeated oxic-anoxic cycles at different levels of carbon substrate availability and pH. The most recent data version (2.0) in the archive incorporates changes to the model and simulations as suggested by reviewers during the manuscript review process. These changes include an updated parameterization of the model; a new set of simulations omitting the iron cycle for direct evaluation of how iron cycle processes affect modeled outcomes; and a set of simulations testing different scenarios of carbon substrate availability in addition to scenarios of initial soil pH. This archive contains simulation code, model output, and analysis code for PFLOTRAN simulations. All scripts are python except the batch script for submitting multiprocessor jobs. Note that the model also requires compiled versions of the Alquimia interface and the NGEE Arctic fork of the PFLOTRAN geochemical simulator (see the README_INSTALL document for basic instructions). The Output directory contains eight data files in netCDF format generated by the model. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a 10-year research effort (2012-2022) to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

ENSO Simulated by Intermediate Coupled Models and Evaluated with Observations Over 1970-1996. Part II: Sensitivity to the Eastward Penetration of the Equatorial Westerlies and to the Off-Equatorial O

Introducing new parameterizations of subsurface temperature and atmospheric convection in the Cane and Zebiak's model allows to reproduce oscillations with a period close to 4 years, equatorial wind anomalies that are located close to the dateline and realistic amplitudes of SST, wind and thermocline anomalies in the equatorial Pacific both in warm and cold phases.

westerlies SST equatorial pacific thermocline anom↗

Coupled neutronic-thermal-hydraulic simulations of the European SFR core

Within the European SFR (Sodium-cooled Fast Reactor) - Safety Measures Assessment and Research Tools (ESFR-SMART) project, steady-state coupled simulation of the ESFR core has been performed using several core analysis packages, with the objective of quantifying the coupling effect. Focus is on the fuel Doppler effect and coolant expansion effect. Standalone neutronics calculations in TRACE/PARCS (PSI), DYN3D (HZDR) and WIMS (Jacobs) showed superb agreement with the reference Serpent power distribution (root mean square - rms discrepancies of 1.3%, 1.5% and 0.7% respectively). Results for COUNTHER (CIEMAT) were also in reasonable agreement, but with a somewhat higher discrepancy of 3.7%. Temperature distributions from thermal-hydraulic calculations were also compared and are found to be in good agreement. The effect of Doppler and coolant density feedback on core power distribution was predicted by TRACE/PARCS, DYN3D and WIMS to be between 0.4% and 0.8% rms difference in assembly powers. Reactivity coefficients for perturbations in the inlet temperature, flow rate and core power were shown to be negative for these three codes, with values of roughly -0.5 pcm/C. degree, -0.3 pcm/C. degree and -3.5 pcm/C. degree respectively. A preliminary investigation of differential thermal expansion effects indicates that this may have a significant effect on core power distribution of a few %, greater than anticipated a priori and may warrant inclusion in coupled core analysis to ensure the accurate calculation of power distributions. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Multiscale Simulation Framework for Coupled Fluid Flow and Mechanical Deformation

A multiscale linear-solver framework for the pressure equation associated with flow in highly heterogeneous porous formations was developed. The multiscale based approach is cast in a general algebraic form, which facilitates integration of the new scalable linear solver in existing flow simulators. The Algebraic Multiscale Solver (AMS) is employed as a preconditioner within a multi-stage strategy. The formulations investigated include the standard MultiScale Finite-Element (MSFE) andMultiScale Finite-Volume (MSFV) methods. The local-stage solvers include incomplete factorization and the so-called Correction Functions (CF) associated with the MSFV approach. Extensive testing of AMS, as an iterative linear solver, indicate excellent convergence rates and computational scalability. AMS compares favorably with advanced Algebraic MultiGrid (AMG) solvers for highly detailed three-dimensional heterogeneous models. Moreover, AMS is expected to be especially beneficial in solving time-dependent problems of coupled multiphase flow and transport in large-scale subsurface formations.

02 PETROLEUM↗

Gas Core Reactor Numerical Simulation Using a Coupled MHD-MCNP Model

Analysis is provided in this report of using two head-on magnetohydrodynamic (MHD) shocks to achieve supercritical nuclear fission in an axially elongated cylinder filled with UF4 gas as an energy source for deep space missions. The motivation for each aspect of the design is explained and supported by theory and numerical simulations. A subsequent report will provide detail on relevant experimental work to validate the concept. Here the focus is on the theory of and simulations for the proposed gas core reactor conceptual design from the onset of shock generations to the supercritical state achieved when the shocks collide. The MHD model is coupled to a standard nuclear code (MCNP) to observe the neutron flux and fission power attributed to the supercritical state brought about by the shock collisions. Throughout the modeling, realistic parameters are used for the initial ambient gaseous state and currents to ensure a resulting supercritical state upon shock collisions.

Kazeminezhad, F.↗

Coupled Multiphysics Earthquake Simulation of MSRs

Earthquakes affect numerous nuclear power plants around the world and safe earthquake design requires that the physics of reactors subjected to earthquakes is well understood. This project attempts to understand the physics of molten salt reactors (MSRs) subjected to earthquakes using coupled multiphysics tools in MOOSE. A beyond-design-basis scenario of an unprotected pump trip (ULOFA) during an earthquake is analyzed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Observation of transient electric fields in particle-in-cell simulation of capacitively coupled discharges

The analytical prediction of the presence of transient electric field regions between the bulk plasma and sheath edge in radio frequency capacitively coupled plasma (RF-CCP) discharges has been reported by Kaganovich [Phys. Rev. Lett. 89, 265006 (2002)]. In this paper, we have used the semi-infinite particle-in-cell (PIC) simulation technique to verify the theoretical prediction for the existence of transient electric field in the linear regime; it is shown that the PIC simulation results are in good agreement with the results predicted by analytical model in this regime. It is also demonstrated that the linear theory overestimates the transient electric field as one moves from linear to weakly nonlinear regime. The effect of applied RF current density and electron temperature on evolution of transition field and phase mixing regime has been explored.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

G-protein coupled receptors: advances in simulation and drug discovery

G-protein coupled receptors (GPCRs), the largest family of human membrane proteins, mediate cellular signaling and represent primary targets of about one third of currently marketed drugs. GPCRs undergo highly dynamic structural transitions during signal transduction, from binding of extracellular ligands to coupling with intracellular effector proteins. Molecular dynamics (MD) simulations have been utilized to investigate GPCR signaling mechanisms (such as pathways of ligand binding and receptor activation/deactivation) and to design novel small-molecule drug candidates. Future research directions point towards modeling cooperative binding of multiple orthosteric and allosteric ligands to GPCRs, GPCR oligomerization and interactions of GPCRs with different intracellular signaling proteins. Lastly, through methodological and supercomputing advances, MD simulations will continue to provide important insights into GPCR signaling mechanisms and further facilitate structure-based drug design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗