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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 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Probing Molecular Assembly of Small Organic Molecules during Meniscus-Guided Coating Using Experimental and Molecular Dynamics Approaches

Evaporation-based thin-film coating processes are ubiquitous in fields such as organic electronics, dye coatings, and the pharmaceutical industry. Based on experimental observations of enhanced thin-film alignment during meniscus-guided coating (MGC), a molecular dynamics simulation was developed to describe the thin-film formation that occurs due to the interplay between evaporation and fluid dynamics. The process of solvent evaporation from solution is first examined, which leads to the formation of a solid thin film after evaporation is complete. Next, an MGC process was simulated by introducing a flow profile coupled with the evaporative system. In this work, we gain insights into how molecules respond and reorient in the presence of a flow profile. These results indicate that both the evaporation and the flow profile have an impact on orienting small molecules in a thin film during the MCG process. Combining experimental techniques with simulations helps enhance the understanding of the forces that are significant in directing molecular aggregation during coating processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2001

Factors Influencing Lava-Substrate Heat Transfer and Implications for Thermomechanical Erosion

We develop numerical simulations of basaltic lava flowing laminarly over a basalt substrate in order to examine the details of the lava dynamics and thermal boundary layers and to understand the implications for substrate heating. As the initial stage of a larger study of thermomechanical erosion in different planetary environments, we aim to understand why erosion occurs on Earth, why erosion features are not ubiquitous given the high temperatures involved, and whether it is a plausible mechanism for the formation of planetary channels such as lunar sinuous rilles and Venusian canali. Here we confine our attention to terrestrial lavas with well-known properties and eruption parameters. With relatively simple computational fluid dynamic simulations, most closely representing tube-fed hawaiian basalts (for which erosion has been documented), we demonstrate the importance of incorporating several key factors in models of lava flow/ substrate heat transfer, which have commonly been neglected in previous treatments. By addressing the interaction of the flow dynamics and heat transfer in the lava, our work suggests that the development of a temperature gradient in the base of the lava, even for undeveloped flow, has a significant influence on substrate temperature. The sensitivity of the lava-substrate interface temperature to the thermophysical properties of the lava and substrate suggests that a delicate balance is required for partial melting to occur. Thus, it might take weeks of continuous flow to initiate partial melting of the substrate at distances of several kilometers from the vent. These durations exceed the periods of stability typical of lava flowing in tubes; pauses, blockages, surges, and break-outs frequently disrupt the flow. However, natural irregularities in the flow dynamics or substrate topography might help to initiate and maintain substrate melting on shorter timescales by disturbing the intimately coupled dynamic and thermal boundary layers. Although a purely thermal mechanism cannot be ruled out, our findings support the premise that mechanical erosion may play a key role in reports of erosion based on field evidence.

Fagents, S. A.↗
DOE OSTI2021

Surface chemistry models for GaAs epitaxial growth and hydride cracking using reacting flow simulations

Hydride vapor phase epitaxy (HVPE) is a promising technology that can aid in the cost reduction of III-V materials and devices manufacturing, particularly high-efficiency solar cells for space and terrestrial applications. However, recent demonstrations of ultrafast growth rates (~500 µm/h) via uncracked hydrides are not well described by present models for the growth. Therefore, it is necessary to understand the kinetics of the growth process and its coupling with transport phenomena, so as to enable fast and uniform epitaxial growth. In this work, we derive a kinetic model using experimental data and integrate it into a computational fluid dynamics simulation of an HVPE growth reactor. We also modify an existing hydride cracking model that we validate against numerical simulations and experimental data. Here, we show that the developed growth model and the improved cracking model are able to reproduce experimental growth measurements of GaAs in an existing HVPE system.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS↗
DOE OSTI2022

Selective amorphization of SiGe in Si/SiGe nanostructures via high energy Si+ implant

Here, the selective amorphization of SiGe in Si/SiGe nanostructures via a 1 MeV Si + implant was investigated, resulting in single-crystal Si nanowires (NWs) and quantum dots (QDs) encapsulated in amorphous SiGe fins and pillars, respectively. The Si NWs and QDs are formed during high-temperature dry oxidation of single-crystal Si/SiGe heterostructure fins and pillars, during which Ge diffuses along the nanostructure sidewalls and encapsulates the Si layers. The fins and pillars were then subjected to a 3 × 10 15 ions/cm 2 1 MeV Si + implant, resulting in the amorphization of SiGe, while leaving the encapsulated Si crystalline for larger, 65-nm wide NWs and QDs. Interestingly, the 26-nm diameter Si QDs amorphize, while the 28-nm wide NWs remain crystalline during the same high energy ion implant. This result suggests that the Si/SiGe pillars have a lower threshold for Si-induced amorphization compared to their Si/SiGe fin counterparts. However, Monte Carlo simulations of ion implantation into the Si/SiGe nanostructures reveal similar predicted levels of displacements per cm 3 . Molecular dynamics simulations suggest that the total stress magnitude in Si QDs encapsulated in crystalline SiGe is higher than the total stress magnitude in Si NWs, which may lead to greater crystalline instability in the QDs during ion implant. The potential lower amorphization threshold of QDs compared to NWs is of special importance to applications that require robust QD devices in a variety of radiation environments.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Physics of nanoscale immiscible fluid displacement

In this work, we investigate immiscible fluid displacement at small scales where slip lengths are on the order of characteristic system sizes, whereby Cox's law is not expected to be valid. Molecular dynamics simulations show that in this limit hydrodynamic bending becomes small and interfaces remain approximately spherical. In this case the only relevant angle for describing the interface shape is the dynamic microscopic angle at the fluid-solid interface. In our simulations, this angle is found to be described well by the molecular-kinetic theory originally proposed by Blake and Haynes. In general, this implies a different functional dependence between the contact angle (and related quantities) and the flow speed (or capillary number); this is demonstrated for the case of the force on the boundary for immiscible fluid displacement in a two-dimensional channel.

42 ENGINEERING↗
NASA NTRS1998

Computer Simulation of the far Infrared Collision Induced Absorption Spectra of Gaseous CO2

Far infrared collision induced absorption spectra of gaseous CO2 were computed using molecular dynamics simulations. The quadrupole and hexadecapole multipolar induction, through the trace, and the anisotropy of the molecular polarizability were found to be insufficient to represent properly the dipole induction mechanism. For a detailed analysis of the induction process the spectra obtained were decomposed into components resulting from different terms of the induced dipole. Based on this decomposition, all additional overlap contribution for each term was proposed. When spectra were recomputed including such overlap, good agreement between experiment and simulation was achieved over the temperature range at which measurements exist (233-400 K). The use of an anisotropic intermolecular potential was found to be of critical importance for obtaining the right shape of the far wings of the spectra.

Gruszka, Marcin↗
DOE OSTI2024

A Solution Method for the Filtered Lifting Line Theory

The filtered lifting line theory presents a continuous form of the inviscid momentum equations of flow over a lifting device, such as a wing or rotor blade, using body forces without mathematical singularities. This theory is also consistent with an actuator line representation of a lifting device. In this work, we present a reformulation of the equations in terms of the local flow angle along the line, which allows solving the stand-alone equations using multivariate root-finding algorithms. This approach can be used to obtain a fast, computationally inexpensive solution of the loading distribution along a wing without the need to perform computational fluid dynamic simulations. We study the requirements in terms of resolution in the spanwise direction and establish the criteria for spacing and minimum amount of points required along the blade to obtain converged solutions. The solutions are compared to results from large-eddy simulations, and we observed excellent agreement with less than a percent difference in quantities along the blade between the methods.

17 WIND ENERGY↗
NASA NTRS1982

Flight dynamics analysis and simulation of heavy lift airships. Volume 1: Executive summary

A generic, yet comprehensive mathematical model and computer simulation of the HLA flight dynamics over its entire flight envelope was developed. Implicit in this simulation development are the data reviews and analyses which support the equations of motion and the calculation of forces and moments acting on the vehicle. The simulation, HYBRDS, is addressed to the broad requirements and is intended for use as a synthesis and analysis tool for the evaluation of competing HLA design concepts.

Ringland, R. F.↗
DOE OSTI2026

Elastic strain engineering of lattice thermal conductivity of silicon: An ab-initio study

Silicon (Si) is the most essential material in the semiconductor industry. It is important to manage the thermal properties of crystalline Si. Elastic strain engineering (ESE) has proven to be an effective tool in controlling the electrical conductivity of Si in strained-silicon technology; its effects on the thermal conductivity of silicon, therefore, warrants careful investigation. The ESE effect is much more pronounced for nanostructured materials due to the ultralarge elastic strains (on the order of 10%) achievable at the nanoscale. In this work, the lattice thermal conductivity (κ L ) of Si under hydrostatic, biaxial, and uniaxial strain states is studied with ab-initio simulations, and the values of strain-dependent κ L compare well with experimental results and existing molecular dynamics simulations. To understand the mechanisms of strain-modulated κ L , the phonon bands, scattering rate, and Grüneisen parameters of phonon modes are computed. It is shown that strain can significantly change the anharmonicity of the crystal system, thus changing phonon scattering rates and κ L . Our results demonstrate that ESE can reduce silicon κ L by up to approximately 90%. Furthermore, uniaxial and biaxial strains can induce highly anisotropic thermal conductivity in Si, with relative variations up to 58.5% and 14.5%, respectively.

Anisotropy in Thermal Conductivity↗
DOE OSTI2021

Mode-Selective Vibrational Energy Transfer Dynamics in 1,3,5-Trinitroperhydro-1,3,5-triazine (RDX) Thin Films

The coupling of inter- and intramolecular vibrations plays a critical role in initiating chemistry during the shock-to-detonation transition in energetic materials. In this work, we report on the subpicosecond to subnanosecond vibrational energy transfer (VET) dynamics of the solid energetic material 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) by using broadband, ultrafast infrared transient absorption spectroscopy. Experiments reveal VET occurring on three distinct time scales: subpicosecond, 5 ps, and 200 ps. The ultrafast appearance of signal at all probed modes in the mid-infrared suggests strong anharmonic coupling of all vibrations in the solid, whereas the long-lived evolution demonstrates that VET is incomplete, and thus thermal equilibrium is not attained, even on the 100 ps time scale. Density functional theory and classical molecular dynamics simulations provide valuable insights into the experimental observations, revealing compression-insensitive time scales for the initial VET dynamics of high-frequency vibrations and drastically extended relaxation times for low-frequency phonon modes under lattice compression. Mode selectivity of the longest dynamics suggests coupling of the N–N and axial NO2 stretching modes with the long-lived, excited phonon bath.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Developing the Science Basis for Understanding Polymer Encapsulant Degradation Mechanisms: DuraMAT 2.0 Final Project Report

Polymeric encapsulants are essential materials in photovoltaic modules, protecting sensitive electronics from the environment while providing mechanical integrity to the multilayered assembly. However, these polymeric materials are susceptible to degradation processes driven by the ingress of environmental species, ultraviolet radiation, thermal stresses, and mechanical loading. In this study, we employ a combined atomistic simulation and accelerated aging experimental approach to study the molecular-scale mechanisms of encapsulant degradation. Classical molecular dynamics simulations quantify the diffusion of environmental and degradation species through the polymer matrix, producing composition-specific diffusion coefficients. Reactive simulations characterize activation energy barriers and reaction rate constants for key chemical pathways. In parallel, thermal-desorption analyses coupled with mass spectrometry monitor the emergence and concentration profiles of degradation products under controlled stressor conditions. By integrating simulation and experiment, we establish quantitative correlations between polymer composition, species diffusivity, and chemical reactivity. We anticipate that these relations and quantitative values could serve as high-fidelity inputs to reaction-diffusion models, enabling physics-informed lifetime predictions and guiding the design of more durable encapsulant materials for solar energy applications.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Simulator Tests Controller Performance

Compact servosystem applies simulated dynamic loads, enabling realistic appraisal of motor and its control system without inconvenience of attaching real load. System simulates moments of inertia, rotational vibrations, changing load torques, and other characteristics of large or complex loads, without loads themselves and without awkwardness (and inaccuracy) of gravity-compensating devices used with such loads.

Lembeck, M. F.↗
NASA NTRS1995

Remote Visualization and Remote Collaboration On Computational Fluid Dynamics

A new technology has been developed for remote visualization that provides remote, 3D, high resolution, dynamic, interactive viewing of scientific data (such as fluid dynamics simulations or measurements). Based on this technology, some World Wide Web sites on the Internet are providing fluid dynamics data for educational or testing purposes. This technology is also being used for remote collaboration in joint university, industry, and NASA projects in computational fluid dynamics and wind tunnel testing. Previously, remote visualization of dynamic data was done using video format (transmitting pixel information) such as video conferencing or MPEG movies on the Internet. The concept for this new technology is to send the raw data (e.g., grids, vectors, and scalars) along with viewing scripts over the Internet and have the pixels generated by a visualization tool running on the viewer's local workstation. The visualization tool that is currently used is FAST (Flow Analysis Software Toolkit).

Watson, Val↗
DOE OSTI2024

Simulating Crystallization in a Colloidal System Using State Predictive Information Bottleneck Based Enhanced Sampling

Here, we investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system studied here, with particles interacting through a repulsive screened Coulomb Yukawa potential, proceeds from vapor to dense liquid droplet to crystalline phases across multiple high barriers. Employing a one-dimensional reaction coordinate derived from the State Predictive Information Bottleneck framework, our simulations capture back-and-forth phase transitions across multiple barriers effectively in biased metadynamics simulations. We obtain relative free energy differences between different phases and also quantify the roles of different molecular level features in driving the phase changes.

Chemistry↗
DOE OSTI2022

Large-Scale Atomistic Simulations: Investigating Free Expansion

The experiment investigates free expansion of a supercritical fluid into a two-phase liquid-vapor coexistence region. A huge molecular dynamics simulation (6 billion Lennard-Jones atoms) was run on 5760 GPUs (33% of LLNL Sierra) using LAMMPS/Kokkos software. This improved visualization workflow and started preliminary simulations of aluminum using SNAP machine learning potential.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

PDADMAC/PSS Oligoelectrolyte Multilayers: Internal Structure and Hydration Properties at Early Growth Stages from Atomistic Simulations

We analyze the internal structure and hydration properties of poly(diallyl dimethyl ammonium chloride)/poly(styrene sulfonate sodium salt) oligoelectrolyte multilayers at early stages of their layer-by-layer growth process. Our study is based on large-scale molecular dynamics simulations with atomistic resolution that we presented recently [Sánchez et al., Soft Matter 2019, 15, 9437], in which we produced the first four deposition cycles of a multilayer obtained by alternate exposure of a flat silica substrate to aqueous electrolyte solutions of such polymers at 0.1M of NaCl. In contrast to any previous work, here we perform a local structural analysis that allows us to determine the dependence of the multilayer properties on the distance to the substrate. We prove that the large accumulation of water and ions next to the substrate observed in previous overall measurements actually decreases the degree of intrinsic charge compensation, but this remains as the main mechanism within the interface region. We show that the range of influence of the substrate reaches approximately 3 nm, whereas the structure of the outer region is rather independent from the position. This detailed characterization is essential for the development of accurate mesoscale models able to reach length and time scales of technological interest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Ions Tune Interfacial Water Structure and Modulate Hydrophobic Interactions at Silica Surfaces

The structure and ultrafast dynamics of the electric double layer (EDL) are central to chemical reactivity and physical properties at solid/aqueous interfaces. While the Gouy–Chapman–Stern model is widely used to describe EDLs, it is solely based on the macroscopic electrostatic attraction of electrolytes for the charged surfaces. Structure and dynamics in the Stern layer are, however, more complex because of competing effects due to the localized surface charge distribution, surface–solvent–ion correlations, and the interfacial hydrogen bonding environment. Here, we report combined time-resolved vibrational sum frequency generation (TR-vSFG) spectroscopy with ab initio DFT-based molecular dynamics simulations (AIMD/DFT-MD) to get direct access to the molecular-level understanding of how ions change the structure and dynamics of the EDL. We show that innersphere adsorbed ions tune the hydrophobicity of the silica–aqueous interface by shifting the structural makeup in the Stern layer from dominant water–surface interactions to water–water interactions. This drives an initially inhomogeneous interfacial water coordination landscape observed at the neat interface toward a homogeneous, highly interconnected in-plane 2D hydrogen bonding (2D-HB) network at the ionic interface, reminiscent of the canonical, hydrophobic air–water interface. This ion-induced transformation results in a characteristic decrease of the vibrational lifetime (T 1 ) of excited interfacial O–H stretching modes from T 1 ~ 600 fs to T 1 ~ 250 fs. Hence, we propose that the T 1 determined by TR-vSFG in combination with DFT-MD simulations can be widely used for a quantitative spectroscopic probe of the ion kosmotropic/chaotropic effect at aqueous interfaces as well as of the ion-induced surface hydrophobicity.

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

Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations

We present the result of our calculations of ultrafast electron diffraction (UED) for cyclobutanone excited into the S2 electronic state, which is based on the non-adiabatic dynamics simulations with the Ab Initio Multiple Cloning (AIMC) method with the electronic structure calculated at the SA(3)-CASSCF(12,12)/aug-cc-pVDZ level of theory. The key features in the UED pattern were identified, which can be used to distinguish between the reaction pathways observed in the AIMC dynamics, although there is a significant overlap between representative signals due to the structural similarity of the products. The calculated UED pattern can be compared with the experiment.

Chemistry↗