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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↗

DOE OSTI2020

The X-Ray Emission Effectiveness of Plasma Mirrors: Reexamining Power-Law Scaling for Relativistic High-Order Harmonic Generation

Ultrashort pulsed lasers provide uniquely detailed access to the ultrafast dynamics of physical, chemical, and biological systems, but only a handful of wavelengths are directly produced by solid-state lasers, necessitating efficient high-power frequency conversion. Relativistic plasma mirrors generate broadband power-law spectra, that may span the gap between petawatt-class infrared laser facilities and x-ray free-electron lasers; despite substantial theoretical work the ultimate efficiency of this relativistic high-order-harmonic generation remains unclear. We show that the coherent radiation emitted by plasma mirrors follows a power-law distribution of energy over frequency with an exponent that, even in the ultrarelativistic limit, strongly depends on the ratio of laser intensity to plasma density and exceeds the frequently quoted value of -8/3 over a wide range of parameters. The coherent synchrotron emission model, when adequately corrected for the finite width of emitting electron bunches, is not just valid for p-polarized light and thin foil targets, but generally describes relativistic harmonic generation, including at normal incidence and with finite-gradient plasmas. Our numerical results support the ω-4/3 scaling of the synchrotron emission model as a limiting efficiency of the process under most conditions. The highest frequencies that can be generated with this scaling are usually restricted by the width of the emitting electron bunch rather than the Lorentz factor of the fastest electrons. The theoretical scaling relations developed here suggest, for example, that with a 20-PW 800-nm driving laser, 1 TW/harmonic can be produced for 1-keV photons.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Shock Hugoniot calculations using on-the-fly machine learned force fields with ab initio accuracy

We present a framework for computing the shock Hugoniot using on-the-fly machine learned force field (MLFF) molecular dynamics simulations. In particular, we employ an MLFF model based on the kernel method and Bayesian linear regression to compute the free energy, atomic forces, and pressure, in conjunction with a linear regression model between the internal and free energies to compute the internal energy, with all training data generated from Kohn–Sham density functional theory (DFT). We verify the accuracy of the formalism by comparing the Hugoniot for carbon with recent Kohn–Sham DFT results in the literature. In so doing, we demonstrate that Kohn–Sham calculations for the Hugoniot can be accelerated by up to two orders of magnitude, while retaining ab initio accuracy. We apply this framework to calculate the Hugoniots of 14 materials in the FPEOS database, comprising 9 single elements and 5 compounds, between temperatures of 10 kK and 2 MK. We find good agreement with first principles results in the literature while providing tighter error bars. In addition, we confirm that the inter-element interaction in compounds decreases with temperature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene

Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. Here, we report first-principles calculations and an analysis of the electron-phonon self-energy in naphthalene crystals. We compute the zero-point renormalization and temperature dependence of the fundamental band gap, and the resulting scattering lifetimes of electronic states near the valence- and conduction-band edges employing density functional theory. Further, our calculated phonon renormalization of the GW-corrected quasiparticle band structure predicts a fundamental band gap of 5 eV for naphthalene at room temperature, in good agreement with experiments. From our calculated phonon-induced electron lifetimes, we obtain the temperature-dependent mobilities of electrons and holes in good agreement with experimental measurements at room temperature. Finally, we show that an approximate energy self-consistent computational scheme for the electron-phonon self-energy leads to the prediction of strong satellite bands in the electronic band structure. We find that a single calculation of the self-energy can reproduce the self-consistent results of the band gap renormalization and electrical mobilities for naphthalene, provided that the on-the-mass-shell approximation is used, i.e., if the self-energy is evaluated at the bare eigenvalues.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Equation of state and strength of diamond in high-pressure ramp loading

Diamond is used extensively as a component in high-energy-density experiments, but existing equation of state (EOS) models do not capture its observed response to dynamic loading. In particular, in contrast with first-principles theoretical models of equilibrium multiphase EOS, no solid-solid phase changes have been detected, and no general-purpose EOS models match the measured ambient isotherm. We have performed density functional theory (DFT) calculations of the diamond phase to ~10 TPa, well beyond its predicted range of thermodynamic stability, and used these results as the basis of a Mie-Grüneisen EOS. We also performed DFT calculations of the elastic moduli, and calibrated an algebraic elasticity model for use in simulations. We then estimated the flow stress of diamond by comparison with the stress-density relation measured experimentally in ramp-loading experiments. Furthermore, the resulting constitutive model allows us to place a constraint on the Taylor-Quinney factor (the fraction of plastic work converted to heat) from the observation that diamond does not melt on ramp compression.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Perspective—Lithium Metal Nucleation and Growth on Conductive Substrates: A Multi-Scale Understanding from Atomistic, Nano-, Meso-, to Micro-Scales

Reversible lithium (Li) deposition and stripping on conductive substrates like copper is vital for long-life high-energy rechargeable Li batteries. The reversibility is believed hindered by solid electrolyte interphase (SEI) formation and Li dendritic growth. Via in situ, operando cryo-microscopy and molecular dynamics simulation, we discovered amorphous Li before a disorder-order phase transition to bcc phase. The kinetics plays a significant role in Li nucleation and morphology evolution. This perspective on Li nucleation and growth from atomistic to nano- (<20 nm), meso- (20–100 nm), and micro-scales (>100 nm) provides a practical guidance on regulating dense Li deposits reversibly for long life performance.

25 ENERGY STORAGE↗

DOE OSTI2026

UltraSep Acoustic Separation Platform

UltraSep is an intelligent ultrasonic separation platform that transforms solid–liquid separation through real-time eigenfrequency resonance locking and ultra-low power energy optimization. By dynamically matching ultrasonic output to system resonance while maximizing particulate removal per unit of applied energy, UltraSep replaces centrifugation and fouling-prone filtration with precision-controlled acoustic forces that significantly reduce power consumption, mechanical complexity, and operating cost while improving recovery performance. This integrated platform unites patented resonance-based acoustic control and energy-per-removal optimization with chemistry-enhanced separation and proprietary system software into a scalable, high-impact commercial technology.

42 ENGINEERING↗

DOE OSTI2022

Supporting hierarchical soil biogeochemical modeling: version 2 of the Biogeochemical Transport and Reaction model (BeTR-v2)

Abstract. Reliable soil biogeochemical modeling is a prerequisite for credible projections of climate change and associated ecosystem feedbacks. This recognition has called for frameworks that can support flexible and efficient development and application of new or alternative soil biogeochemical modules in Earth system models (ESMs). The the Biogeochemical Transport and Reaction model version 1 (BeTR-v1) code (i.e., CLM4-BeTR) is one such framework designed to accelerate the development and integration of new soil biogeochemistry formulations into ESMs and to analyze structural uncertainty in ESM simulations. With a generic reactive transport capability, BeTR-v1 can represent multiphase (e.g., gaseous, aqueous, and solid), multi-tracer (e.g., nitrate and organic carbon), and multi-organism (e.g., plants, bacteria, and fungi) dynamics. Here, we describe the new version, Biogeochemical Transport and Reaction model version 2 (BeTR-v2), which adopts more robust numerical solvers for multiphase diffusion and advection and coupling between biogeochemical reactions and improves code modularization over BeTR-v1. BeTR-v2 better supports different mathematical formulations in a hierarchical manner by allowing the resultant model be run for a single topsoil layer or a vertically resolved soil column, and it allows the model to be fully coupled with the land component of the Energy Exascale Earth System Model (E3SM). We demonstrate the capability of BeTR-v2 with benchmark cases and example soil biogeochemical (BGC) implementations. By taking advantage of BeTR-v2's generic structure integrated in E3SM, we then found that calibration could not resolve biases introduced by different numerical coupling strategies of plant–soil biogeochemistry. These results highlight the importance of numerically robust implementation of soil biogeochemistry and coupling with hydrology, thermal dynamics, and plants – capabilities that the open-source BeTR-v2 provides. We contend that Earth system models should strive to minimize this uncertainty by applying better numerical solvers.

58 GEOSCIENCES↗

NASA NTRS1977

Similarity laws of lunar and terrestrial volcanic flows

A mathematical model of a one dimensional, steady duct flow of a mixture of a gas and small solid particles (rock) was analyzed and applied to the lunar and the terrestrial volcanic flows under geometrically and dynamically similar conditions. Numerical results for the equilibrium two phase flows of lunar and terrestrial volcanoes under similar conditions are presented. The study indicates that: (1) the lunar crater is much larger than the corresponding terrestrial crater; (2) the exit velocity from the lunar volcanic flow may be higher than the lunar escape velocity but the exit velocity of terrestrial volcanic flow is much less than that of the lunar case; and (3) the thermal effects on the lunar volcanic flow are much larger than those of the terrestrial case.

Pai, S. I.↗

NASA NTRS1985

Direct Transient Analysis of a Fuze Assembly by Axisymmetric Solid Elements

A fuze assembly, which consists of three major parts, nose, collar and sleeve, was designed to survive severe transverse impact giving a maximum base acceleration of 20.000 G. It is shown that hoop failure occurred in the collar after the impact. They also showed that by bonding the collar to the nose, the collar was able to survive the same impact. To find out the effectiveness of the bonding quantitatively, axisymmetric solid elements TRAPAX and TRIAAX were used in modelling the fuze and direct transient analysis was performed. The dynamic stresses in selected elements on the bonded and unbonded collars were compared. The peak hoop stresses in the unbonded collar were found to be up to three times higher than those in the bonded collar. The NASTRAN results explained the observed hoop failure in the unbonded collar. In addition, static and eigenvalue runs were performed as checks on the models prior to the transient runs. The use of the MPCAX cards and the existence and contributors of the calculated first several nearly identical natural frequencies are addressed.

Dai, C. C.↗

NASA NTRS1988

Development of automation and robotics for space via computer graphic simulation methods

A robot simulation system, has been developed to perform automation and robotics system design studies. The system uses a procedure-oriented solid modeling language to produce a model of the robotic mechanism. The simulator generates the kinematics, inverse kinematics, dynamics, control, and real-time graphic simulations needed to evaluate the performance of the model. Simulation examples are presented, including simulation of the Space Station and the design of telerobotics for the Orbital Maneuvering Vehicle.

Fernandez, Ken↗

NASA NTRS1993

Dynamic ocean-tide effects on Earth's rotation

This article develops 'broad-band' Liouville equations which are capable of determining the effects on the rotation of the Earth of a periodic excitation even at frequencies as high as semi-diurnal; these equations are then used to predict the rotational effects of altimetric, numerical and 32-constituent spherical harmonic ocean-tide models. The rotational model includes a frequency-dependent decoupled core, the effects of which are especially marked near retrograde diurnal frequencies; and a fully dynamic oceanic response, whose effects appear to be minor despite significant frequency dependence. The model also includes solid-earth effects which are frequency dependent as the result of both anelasticity at long periods and the fluid-core resonance at nearly diurnal periods. The effects of both tidal inertia and relative angular momentum on Earth rotation (polar motion, length of day, 'nutation' and Universal Time) are presented for 32 long- and short-period ocean tides determined as solutions to the author's spherical harmonic tide theory. The lengthening of the Chandler wobble period by the pole tide is also re-computed using the author's full theory. Additionally, using the spherical harmonic theory, tidal currents and their effects on rotation are determined for available numerical and altimetric tide height models. For all models, we find that the effects of tidal currents are at least as important as those of tide height for diurnal and semi-diurnal constituents.

Dickman, S. R.↗

NASA NTRS1993

Lasers '92; Proceedings of the International Conference on Lasers and Applications, 15th, Houston, TX, Dec. 7-10, 1992

Papers from the conference are presented, and the topics covered include the following: x-ray lasers, excimer lasers, chemical lasers, high power lasers, blue-green lasers, dye lasers, solid state lasers, semiconductor lasers, gas and discharge lasers, carbon dioxide lasers, ultrafast phenomena, nonlinear optics, quantum optics, dynamic gratings and wave mixing, laser radar, lasers in medicine, optical filters and laser communication, optical techniques and instruments, laser material interaction, and industrial and manufacturing applications.

Wang, Charles P.↗

NASA NTRS1999

Ammonia Monitor

Ammonia monitor and method of use are disclosed. A continuous, real-time determination of the concentration of ammonia in an aqueous process stream is possible over a wide dynamic range of concentrations. No reagents are required because pH is controlled by an in-line solid-phase base. Ammonia is selectively transported across a membrane from the process stream to an analytical stream to an analytical stream under pH control. The specific electrical conductance of the analytical stream is measured and used to determine the concentration of ammonia.

Sauer, Richard L.↗

NASA NTRS2000

Finite Element Model Development For Aircraft Fuselage Structures

Buehrle, Ralph D.↗

NASA NTRS2000

Finite Element Model Development and Validation for Aircraft Fuselage Structures

The ability to extend the valid frequency range for finite element based structural dynamic predictions using detailed models of the structural components and attachment interfaces is examined for several stiffened aircraft fuselage structures. This extended dynamic prediction capability is needed for the integration of mid-frequency noise control technology. Beam, plate and solid element models of the stiffener components are evaluated. Attachment models between the stiffener and panel skin range from a line along the rivets of the physical structure to a constraint over the entire contact surface. The finite element models are validated using experimental modal analysis results. The increased frequency range results in a corresponding increase in the number of modes, modal density and spatial resolution requirements. In this study, conventional modal tests using accelerometers are complemented with Scanning Laser Doppler Velocimetry and Electro-Optic Holography measurements to further resolve the spatial response characteristics. Whenever possible, component and subassembly modal tests are used to validate the finite element models at lower levels of assembly. Normal mode predictions for different finite element representations of components and assemblies are compared with experimental results to assess the most accurate techniques for modeling aircraft fuselage type structures.

Buehrle, Ralph D.↗

NASA NTRS1995

Containerless Liquid to Solid Nucleation Pathways in Two Representative Grades of Commercially Available Zirconium

Experimental measurements were conducted to determine the solid metal nucleation pathways of radiatively cooling, molten zirconium spheres of two different commercially available purity grades in a high-vacuum, high-temperature electrostatic levitator. The ensemble distribution of maximum undercooling temperatures was interpreted using Poisson statistics to determine the temperature dependence of the solid metal nucleation rate. For a sample of nominally 99.95% pure zirconium, the results are consistent with heterogeneous solid metal nucleation either on static catalyst particles at least ~30 nm diameter or on a surface coating. For a sample of nominally 99% pure zirconium, however, it appears that heterogeneous solid metal nucleation occurred either on a polydispersion of ~10 nm (mean diameter) static catalyst particles or on dynamic catalyst particles which precipitated from a solution which became supersaturated as the melt cooled. A quantitative analysis of the compositions of both samples suggests that the catalysts probably consisted of one or more of the following elements: niobium, molybdenum, hafnium, and oxygen.

containerless, nucleation, zirconium↗

NASA NTRS2009

Vibration Challenges in the Design of NASA's Ares Launch Vehicles

This paper focuses on the vibration challenges inherent in the design of NASA s Ares launch vehicles. A brief overview of the launch system architecture is provided to establish the context for the discussion. Following this is a general discussion of the design considerations and analytical disciplines that are affected by vibration. The first challenge discussed is that of coupling between the vehicle flight control system and fundamental vibrational modes of the vehicle. The potential destabilizing influence of the vibrational dynamics is described along with discussion of the typical methods employed to overcome this issue. Next is a general discussion of the process for developing the design loads for the primary structure. This includes quasi-steady loads and dynamic loads induced by the structural dynamic response. The two principal parts of this response are the gust induced responses of the lower frequency modes and the buffet induced responses of the higher frequency modes. Structural dynamic model validation will also be addressed. Following this, discussions of three somewhat unique topics of Pogo Instability, Solid Booster Thrust Oscillation, and Liquid Rocket Engine Turbopump Rotordynamic Stability and Response are presented.

Ryan, Stephen G.↗