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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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Coupled Cluster Theory for Nonadiabatic Dynamics: Nuclear Gradients and Nonadiabatic Couplings in Similarity Constrained Coupled Cluster Theory

Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made it difficult to apply the method in nonadiabatic dynamics simulations. While it has already been shown that such numerical artifacts can be fully removed by using similarity constrained coupled cluster (SCC) theory [J. Phys. Chem. Lett. 2017, 8(19), 4801–4807], simulating dynamics requires efficient implementations of gradients and nonadiabatic couplings. Here, we present an implementation of nuclear gradients and nonadiabatic derivative couplings at the similarity constrained coupled cluster singles and doubles (SCCSD) level of theory, thereby making possible nonadiabatic dynamics simulations using a coupled cluster theory that provides a correct description of conical intersections between excited states. We present a few numerical examples that show good agreement with literature values and discuss some limitations of the method.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2018

Simulating Electron Dynamics of Complex Molecules with Time-Dependent Complete Active Space Configuration Interaction

In this paper, time-dependent electronic structure methods are growing in popularity as tools for modeling ultrafast and/or nonlinear processes, for computing spectra, and as the electronic structure component of mean-field molecular dynamics simulations. Time-dependent configuration interaction (TD-CI) offers several advantages over the widely used real-time time-dependent density functional theory: namely, that it correctly models Rabi oscillations; it offers a spin-pure description of open-shell systems; and a hierarchy of TD-CI methods can be defined that systematically approach the exact solution of the time-dependent Schrodinger equation (TDSE). In this work, we present a novel TD-CI approach that extends TD-CI to large complete active-space configuration expansions. Such extension is enabled by use of a direct configuration interaction approach that eliminates the need to explicitly build, store, or diagonalize the Hamiltonian matrix. Graphics processing unit (GPU) acceleration enables fast solution of the TDSE even for large active spaces—up to 12 electrons in 12 orbitals (853776 determinants) in this work. A symplectic split operator propagator yields long-time norm conservation. We demonstrate the applicability of our approach by computing the response of a large molecule with a strongly correlated ground state, decacene (C 42 H 24 ), to various pulses (δ-function, transform limited, chirped). Our simulations predict that chirped pulses can be used to induce dipole-forbidden transitions. Simulations of decacene using the 6-31G(d) basis set and a 12 electrons/12 orbitals active space took 20.1 h to propagate for 100 fs with a 1 attosecond time step on a single NVIDIA K40 GPU. Convergence with respect to time step is found to depend on the property being computed and the chosen active space.

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

Collaborative study on Earthquake Ground Motion Simulation Using Rupture Dynamics

The objective of this multi-year project between the LLNL and Kyoto University, is the investigation of effects of rupture dynamics on near-fault ground motion amplitude for strike slip earthquakes through rupture dynamics simulations. The work presented in this report was in part performed by Jikai Sun, a graduate student from Kyoto university, during his visit to the LLNL as a summer student. He was trained by Dr. Pitarka in using computer programs for generating rupture models and performing rupture dynamics simulations.

58 GEOSCIENCES↗
NASA NTRS1986

Space Station dynamic modeling, control and simulation

Dynamic disturbances of many orders of magnitude greater than those of conventional spacecraft will be routine for the Space Station. Accurate knowledge of inflight structural dynamics and disturbances will be lacking. System identification will reduce uncertainties. To deal with the remaining model errors and time-varying elements, adaptive control may be required. Dynamic models for two Space Station configurations are derived. A direct model reference adaptive control algorithm is synthesized and evaluated with respect to the station model parameter errors and plant dynamics truncations. Both the rigid body and the flexible modes are treated. Simulation results show that convergence of the adaptive algorithm can be achieved in 100 to about 300 seconds with reasonable performance even during Shuttle hard docking operations in which station mass and inertia are instantaneously changed by more than 100 percent.

Ih, C.-H. C.↗
NASA NTRS1970

Dynamic stall simulation problems

Dynamic airfoil stall simulation in wind tunnels, considering pitch rate, Reynolds number, oscillation and test equipment effects

Ericsson, L. E.↗
DOE OSTI2021

Relevance of hydrogen bonded associates to the transport properties and nanoscale dynamics of liquid and supercooled 2-propanol

2-Propanol was investigated, in both the liquid and supercooled states, as a model system to study how hydrogen bonds affect the structural relaxation and the dynamics of mesoscale structures, of approximately several Ångstroms, employing static and quasi-elastic neutron scattering and molecular dynamics simulation. Dynamic neutron scattering measurements were performed over an exchanged wave-vector range encompassing the pre-peak, indicative of the presence of H-bonding associates, and the main peak. The dynamics observed at the pre-peak is associated with the formation and disaggregation of the H-bonded associates and is measured to be at least one order of magnitude slower than the dynamics at the main peak, which is identified as the structural relaxation. Additionally, the measurements indicate that the macroscopic shear viscosity has a similar temperature dependence as the dynamics of the H-bonded associates, which highlights the important role played by these structures, together with the structural relaxation, in defining the macroscopic rheological properties of the system. Importantly, the characteristic relaxation time at the pre-peak follows an Arrhenius temperature dependence whereas at the main peak it exhibits a non-Arrhenius behavior on approaching the supercooled state. The origin of this differing behavior is attributed to an increased structuring of the hydrophobic domains of 2-propanol accommodating a more and more encompassing H-bond network, and a consequent set in of dynamic cooperativity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Variable domain mutational analysis to probe the molecular mechanisms of high viscosity of an IgG 1 antibody

Subcutaneous injection is the preferred route of administration for many antibody therapeutics for reasons that include its speed and convenience. However, the small volume limit (typically ≤2 mL) for subcutaneous delivery often necessitates antibody formulations at high concentrations (commonly ≥100 mg/mL), which may lead to physicochemical problems. For example, antibodies with large hydrophobic or charged patches can be prone to self-interaction giving rise to high viscosity. Here, we combined X-ray crystallography with computational modeling to predict regions of an anti-glucagon receptor (GCGR) IgG 1 antibody prone to self-interaction. An extensive mutational analysis was undertaken of the complementarity-determining region residues residing in hydrophobic surface patches predicted by spatial aggregation propensity, in conjunction with residue-level solvent accessibility, averaged over conformational ensembles from molecular dynamics simulations. Dynamic light scattering (DLS) was used as a medium throughput screen for self-interaction of ~200 anti-GCGR IgG 1 variants. A negative correlation was found between the viscosity determined at high concentration (180 mg/mL) and the DLS interaction parameter measured at low concentration (2–10 mg/mL). Additionally, anti-GCGR variants were readily identified with reduced viscosity and antigen-binding affinity within a few fold of the parent antibody, with no identified impact on overall developability. The methods described here may be useful in the optimization of other antibodies to facilitate their therapeutic administration at high concentration.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Large-scale atomistic model construction of subbituminous and bituminous coals for solvent extraction simulations with reactive molecular dynamics

Large-scale atomistic models for complex polycyclic aromatic hydrocarbon systems help understand the chemical properties and behaviors of complex feedstocks such as coal or petroleum. However, the development and utilization of large-scale models remain limited due to the difficulty in achieving the varied structural characteristics necessary to capture stochastic nature of these feedstocks. Here we demonstrate a systematic workflow to construct stochastic molecular systems from a broad analytical suite: high-resolution transmission electron microscopy (HRTEM), carbon-13 nuclear magnetic resonance spectroscopy ( 13 C NMR), laser desorption ionization mass spectroscopy (LDI-MS), and elemental analysis. We present a model construction and analysis utility of a new Python-based module. We selected one subbituminous and three high-volatile bituminous coals to construct large-scale models (~40,000 atoms). The constructed models were utilized to examine the affinity for solvent extraction (naphthalene or tetralin) and the effect of structural properties (e.g., aromatic cluster size, functional groups, and cross-linking) in reactive molecular dynamics simulations. Complex chemical reactions were monitored with bond order transitions, intermediates formation, and mass distributions. Reactive molecular dynamics simulations suggest a plausible chemical extraction process and products for the complex fossil feedstocks. The results indicated that radical formations with bond breaking of bridging oxygens and carbons were required at high temperatures to facilitate hydrogeneration and extraction of gas molecules from radical-free molecules. We observed that aliphatic chains of tetralin were easily decomposed and combined with radicals to form small size of molecules with aryl bonding, mainly increasing molecules in the 500–1000 Da, while naphthalene had little impact on chemical extraction process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Simulation of Dynamic Crushing Behavior of Simulated Carbon/Epoxy Stanchions Using MAT58 and MAT213 in LS-DYNA

Carbon fiber-reinforced polymer (CFRP) composites have shown promise as a material for structures designed to absorb energy in crush-style impact loading. In complementing the lightweight and tailorable characteristics of CFRP structures, the benefits of impact energy absorption are particularly interesting in aerospace vehicles that require excellent crashworthiness performance. However, simulating the behavior of CFRP structures in dynamic, crushing-style impact loading is challenging because of the many damage and failure modes that are essential to capture in the model. For the present investigation, CFRP stanchions were tested using a crash sled experimental test rig. The stanchions were designed by the Composite Materials Handbook-17 (CMH-17) Crashworthiness Working Group for the purpose of comparing experimental crash sled tests to corresponding simulations of the tests. The stanchions are C-channel shaped and represent a geometry common in the interior of aerospace vehicle structures. Explicit simulations in LSDYNA were performed using a well-established composite material model (MAT58) and a next-generation material model (MAT213). Fully integrated shell elements were utilized instead of 3D solid elements to limit computation time. In all models, each of the sixteen plies were represented with individual layers of shell elements with tiebreak contact between each adjacent ply pair to simulate interlaminar fracture. Simulating the crushing of the stanchions occurred in two phases. First, the material models were calibrated using flat specimens that were manufactured with the same layup as the stanchions. While the original goal was calibration of material-related properties, meshdependent behavior was observed in simulations with either material model, and an unstructured mesh was selected to remediate undesirable mesh-dependent failure modes. Additionally, for both the MAT58 and MAT213 models, it was found that either the crush force or the failure mode could be modeled accurately, but no set of parameters could be identified to attain both results in the same model. Once satisfactory calibration was achieved, the same material parameters were applied to the stanchion crush simulations. The stanchion simulations showed that MAT213 more accurately predicted the experimentally determined crush force, and both material models predicted key aspects of the experimentally observed failure modes.

Composite Materials↗
DOE OSTI2017

Conversion and Validation of Distribution System Model from a QSTS-Based Tool to a Real-Time Dynamic Phasor Simulator

A software process is developed to convert distribution network models from a quasi-static time-series tool (OpenDSS) to a real-time dynamic phasor simulator (ePHASORSIM). The description of this process in this paper would be helpful for researchers who intend to perform similar conversions. The converter could be utilized directly by users of real-time simulators who intend to perform software-in-the-loop or hardware-in-the-loop tests on large distribution test feeders for a range of use cases, including testing functions of advanced distribution management systems against a simulated distribution system. In the future, the developers intend to release the conversion tool as open source to enable use by others.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2017

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↗
DOE OSTI2022

Improving Simulations of Vegetation Dynamics over the Tibetan Plateau: Role of Atmospheric Forcing Data and Spatial Resolution

The efficacy of vegetation dynamics simulations in offline land surface models (LSMs) largely depends on the quality and spatial resolution of meteorological forcing data. In this study, the Princeton Global Meteorological Forcing Data (PMFD) and the high spatial resolution and upscaled China Meteorological Forcing Data (CMFD) were used to drive the Simplified Simple Biosphere model version 4/Top-down Representation of Interactive Foliage and Flora Including Dynamics (SSiB4/TRIFFID) and investigate how meteorological forcing datasets with different spatial resolutions affect simulations over the Tibetan Plateau (TP), a region with complex topography and sparse observations. By comparing the monthly Leaf Area Index (LAI) and Gross Primary Production (GPP) against observations, we found that SSiB4/TRIFFID driven by upscaled CMFD improved the performance in simulating the spatial distributions of LAI and GPP over the TP, reducing RMSEs by 24.3% and 20.5%, respectively. The multi-year averaged GPP decreased from 364.68 gC m –2 yr –1 to 241.21 gC m –2 yr –1 with the percentage bias dropping from 50.2% to –1.7%. When using the high spatial resolution CMFD, the RMSEs of the spatial distributions of LAI and GPP simulations were further reduced by 7.5% and 9.5%, respectively. This study highlights the importance of more realistic and high-resolution forcing data in simulating vegetation growth and carbon exchange between the atmosphere and biosphere over the TP.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Ab initio simulations of the dynamic ion structure factor of warm dense lithium

Here, we present molecular dynamics simulations based on finite-temperature density functional theory that determine self-consistently the dynamic ion structure factor and the electronic form factor in lithium. Our comprehensive data set allows for the calculation of the dispersion relation for collective excitations, the calculation of the sound velocity, and the determination of the ion feature from the total electronic form factor and the ion structure factor. The results are compared with available experimental x-ray and neutron scattering data. Good agreement is found for both the liquid metal and warm dense matter domain. Finally, we study the impact of possible target inhomogeneities on x-ray scattering spectra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Development of a grain growth model for U 3 Si 2 using experimental data, phase field simulation and molecular dynamics

The purpose of this work is to develop a model for normal grain growth in U 3 Si 2 . The average grain boundary energy was determined from previously published molecular dynamics simulations. The grain growth kinetics were quantified at various temperatures by annealing nanocrystalline samples. Here, the mobility was determined by comparing phase field grain growth simulations to the experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Inelastic neutron scattering and molecular simulation of the dynamics of interlayer water in smectite clay minerals

The study of mineral–water interfaces is of great importance to a variety of applications including oil and gas extraction, gas subsurface storage, environmental contaminant treatment, and nuclear waste repositories. Understanding the fundamentals of that interface is key to the success of those applications. Confinement of water in the interlayer of smectite clay minerals provides a unique environment to examine the interactions among water molecules, interlayer cations, and clay mineral surfaces. Smectite minerals are characterized by a relatively low layer charge that allows the clay to swell with increasing water content. Montmorillonite and beidellite varieties of smectite were investigated to compare the impact of the location of layer charge on the interlayer structure and dynamics. Inelastic neutron scattering of hydrated and dehydrated cation-exchanged smectites was used to probe the dynamics of the interlayer water (200–900 cm –1 spectral region) and identify the shift in the librational edge as a function of the interlayer cation. Molecular dynamics simulations of equivalent phases and power spectra, derived from the resulting molecular trajectories, indicate a general shift in the librational behavior with interlayer cation that is generally consistent with the neutron scattering results for the monolayer hydrates. Both neutron scattering and power spectra exhibit librational structures affected by the location of layer charge and by the charge of the interlayer cation. Furthermore, divalent cations (Ba 2+ and Mg 2+ ) characterized by large hydration enthalpies typically exhibit multiple broad librational peaks compared to monovalent cations (Cs + and Na + ), which have relatively small hydration enthalpies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A review of displacement cascade simulations using molecular dynamics emphasizing interatomic potentials for TPBAR components

This review explores molecular dynamics simulations for studying radiation damage in Tritium Producing Burnable Absorber Rod (TPBAR) materials, emphasizing the role of interatomic potentials in displacement cascades. Recent machine learning potentials (MLPs), trained on quantum data, enhance prediction accuracy over traditional models like EAM. We highlight temperature, PKA energy, and composition effects on damage evolution in TPBAR components, recommending suitable potentials and discussing advancements for materials in extreme radiation environments.

36 MATERIALS SCIENCE↗