Results for “solid dynamics” — Page 47

NASA NTRSDate not supplied

Determining the Cause of Reduced Concurrent Flame Spread over Thin Solid Fuels in Low Pressure and Low Gravity

The spread of flames over the surface of solid combustible materials is affected by the environmental conditions. Variables such as flow velocity, oxygen concentration, ambient pressure, partial gravity or microgravity, may change the material flammability and influence the fire dynamics. This is an important fire safety issue for space exploration vehicles and space habitats which will very likely have different environments than those currently used on the International Space Station, such as reduced pressure and enriched oxygen concentration (SEA). However, testing experimentally the materials to be used and qualified for space exploration under these conditions is a difficult and expensive task. Here, numerical modeling is used to understand the dominant physico-chemical processes on the concurrent flame spread over thin fabrics under reduced ambient pressure (and in turn, buoyancy) and variable gravitational conditions. The numerical model uses the Fire Dynamics Simulator (FDS6) code with a single-step Arrhenius reaction rate for the solid phase decomposition. Different models are tested for the gas phase combustion kinetics. The model results are validated with experimental results obtained at similar reduced ambient pressure and flow conditions at 1 g. It is shown that as ambient pressure is reduced the flame spread rate over a thin fabric is also reduced, both experimentally and numerically. Numerical results are compared to an analytical approach previously developed to explain the experimental trends. Further interpretation of the model results provides information regarding the physics of the process and how they are affected by the lower pressure environments and gravity conditions. The results of this work provide guidance for potential on-earth testing for fire safety design in spacecraft and space habitats.

Fire Safety↗

NASA NTRSDate not supplied

Determining the Cause of Reduced Concurrent Flame Spread over Thin Solid Fuels in Low Pressure and Low Gravity

The spread of flames over the surface of solid combustible materials is affected by the environmental conditions. Variables such as flow velocity, oxygen concentration, ambient pressure, partial gravity or microgravity, may change the material flammability and influence the fire dynamics. This is an important fire safety issue for space exploration vehicles and space habitats which will very likely have different environments than those currently used on the International Space Station, such as reduced pressure and enriched oxygen concentration (SEA). However, testing experimentally the materials to be used and qualified for space exploration under these conditions is a difficult and expensive task. Here, numerical modeling is used to understand the dominant physico-chemical processes on the concurrent flame spread over thin fabrics under reduced ambient pressure (and in turn, buoyancy) and variable gravitational conditions. The numerical model uses the Fire Dynamics Simulator (FDS6) code with a single-step Arrhenius reaction rate for the solid phase decomposition. Different models are tested for the gas phase combustion kinetics. The model results are validated with experimental results obtained at similar reduced ambient pressure and flow conditions at 1 g. It is shown that as ambient pressure is reduced the flame spread rate over a thin fabric is also reduced, both experimentally and numerically. Numerical results are compared to an analytical approach previously developed to explain the experimental trends. Further interpretation of the model results provides information regarding the physics of the process and how they are affected by the lower pressure environments and gravity conditions. The results of this work provide guidance for potential on-earth testing for fire safety design in spacecraft and space habitats.

microgravity↗

NASA NTRS2019

Observations of Surface Mass Balance on Pine Island Glacier, West Antarctica, and the Effect of Strain History in Fast-Flowing Sections

Surface mass balance (SMB) is the net input of mass on a glacier's upper surface, composed of snow deposition, melt and erosion processes, and is a major contributor to the overall mass balance. Pine Island Glacier (PIG) in West Antarctica has been dynamically imbalanced since the early 1990s, indicating that discharge of solid ice into the oceans exceeds snow deposition. However, observations of the SMB pattern on the fast flowing regions are scarce, and are potentially affected by the firn's strain history. Here, we present new observations from radar-derived stratigraphy and a relatively dense network of firn cores, collected along a ~900 km traverse of PIG. Between 1986 and 2014, the SMB along the traverse was 0.505 m w.e. a−1 on average with a gradient of higher snow deposition in the South-West compared with the North-East of the catchment. We show that along ~80% of the traverse the strain history amounts to a misestimation of SMB below the nominal uncertainty, but can exceed it by a factor 5 in places, making it a significant correction to the SMB estimate locally. We find that the strain correction changes the basin-wide SMB by ~0.7 Gt a−1 and thus forms a negligible (1%) correction to the glacier's total SMB.

ice core↗

NASA NTRS2021

Physics and Chemistry of Te and HgTe-based Ternary Melts

Historically, the theoretical treatment of the liquid phases has always been more difficult and complicated than that for solid and gas phases. A liquid has no lattice structure as crystalline solids and the atoms/molecules in the liquid can migrate through it relatively rapidly. On the other hand, it is also interacting with many other atoms/molecules so that the simplifications of the kinetic theory of gases cannot be employed. For more complicated liquids, such as the liquids of high ionicity and those containing hydrogen bonds and electric dipoles, the understanding is far from complete. At the same time, accurate information on the physics and chemistry of semiconductor melts is needed for the quantitative descriptions of the process of crystal growth from melt. The pre-crystallization phenomena in the liquid phase are critical because the properties of the grown crystals depend on the state and structure of the melt as well as the thermal history of the melt during solidification process. However, the data on the liquid phase, such as thermophysical properties of semiconductor melts are scarce, especially for the HgTe-based II-VI ternary compound semiconductors because of their high vapor pressure and extreme toxicity. Analysis of the thermophysical properties of the melt can provide information about structural transitions of the melt during the solidification process. From a broader point of view, the structure of liquids is much more complicated than the crystalline solids, especially the relaxation behavior through different thermal histories. The theory of hetero-phase fluctuations of liquids is applicable to any many-body systems including condensed-matter physics, field theory, physics of nuclear-matter, cosmology, biology and even sociology. This book summarizes the physics and chemistry from the experimental measurements and theoretical analyses of phase diagram, thermodynamic properties, density, thermal conductivity, viscosity, and electrical conductivity on the binary, pseudo-binary and ternary melts of the most advanced IR-detector material systems of HgCdTe and HgZnTe as well as the analyses of these results. The main objectives of this study are: (1) to provide the phase diagrams and thermodynamic properties of Hg-Cd-Te and Hg-Zn-Te systems through quantitatively fitting the experimental data by assuming an associated solution model for the liquid phase, (2) to experimentally measure the thermophysical properties of the Hg-Cd-Te and Hg-Zn-Te melts, including density, viscosity, electrical conductivity and thermal conductivity as functions of temperature and composition and (3) to enhance the fundamental knowledge of hetero-phase fluctuations and relaxation phenomena in the melts and extend our understanding of the solidification process in order to interpret the experimental results of crystal growth so as to improve the melt growth processes of the compound semiconductor. The physics and chemistry of Te and HgTe-based ternary melts were explored through the studies of the structural transformation during melting, the supercooling during solidification, the relaxation phenomena after rapid cooling of the melts and the metal-semiconductor transition in the melts through the analyses of electrical conductivity and Lorenz number. An in-depth study on the thermophysical properties and their time-dependent structural dynamic processes taking place in the vicinity of the solid-liquid phase transition of the narrow homogeneity range HgTe-based ternary semiconductors as well as the analysis of the homogenization process in the melt will also be presented.

Thermophysical properties↗

DOE OSTI2023

Interfacial Issues and Modification of Solid Electrolyte Interphase for Li Metal Anode in Liquid and Solid Electrolytes

Abstract The high energy density required for the next generation of lithium batteries will likely be enabled by a shift toward lithium metal anode from the conventional intercalation‐based anode such as graphite. However, several critical challenges for Li metal originate from its highly reactive nature and the hostless reaction of deposition and stripping impede the practical use of Li metal as an anode. The role of the solid electrolyte interphase (SEI) is very important for the Li metal anode where the SEI must protect the dynamically changing surface of the Li metal. Since the SEI‐generating reaction mechanisms for the two different electrolyte systems, liquid and solid, are considerably different, the SEI layers formed between the Li metal and the electrolytes in the two electrolyte systems have substantially different properties, causing different interfacial issues. Inhibition of the interfacial problems requires different strategies to reinforce the SEI layer for each of the electrolyte systems. However, the differences in the two electrolyte systems have not been clearly compared in the prior literature. In this report, the interfacial issues for the two different electrolyte systems are compared and different strategies for SEI modification are provided to overcome the issues.

25 ENERGY STORAGE↗

DOE OSTI2022

A high-dimensional neural network potential for molecular dynamics simulations of condensed phase nickel and phase transitions

A high-dimensional neural network interatomic potential was developed and used in molecular dynamics simulations of condensed phase Ni and Ni systems with liquid–solid phase coexistence. The reference data set was generated by sampling the potential energy surface over a broad temperature-pressure domain using ab initio MD simulations to train a unified potential. Excellent agreement was achieved between bulk face-centered cubic nickel thermal expansion simulations and relevant experimental data. The same potential also yields accurate structures and diffusivities in the liquid state. The phase transition between liquid and solid phases was simulated using the two-phase interface method. The predicted melting point temperature is within a few kelvins of the literature value. Here, the general methodology could be applied to describe crystals with much more complex phase behaviors.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

Novel nonwetting solid-infused surfaces for superior fouling mitigation

Fouling is a ubiquitous issue in several environmental and energy applications. Here we introduce novel nonwetting solid-infused surfaces (SIS) with superior anti-fouling characteristics that are durable than conventional nonwetting surfaces in a dynamic flow environment. A systematic study is presented to elucidate the fouling mitigation performance of SIS in comparison to lubricant-infused surface (LIS) and conventional smooth surface. Copper tubes with SIS, LIS or smooth inner walls are fabricated and subjected to accelerated calcium sulfate fouling in a flow fouling experimental setup. Fouling on the various surface types is quantified in terms of asymptotic fouling resistance, and the fundamental morphological differences in the interactions of the foulant and the various surface types are analyzed. Based on a systematic sweep of the parameter combinations using design of experiments and Taguchi analysis, an analytical dependence of asymptotic fouling resistance on the governing parameters namely, Reynolds number, foulant concentration and temperature is derived. The analytical model is shown to predict the asymptotic fouling resistance to within 20% accuracy with a 95% confidence. In addition, for the first time, the effects of shear durability on the fouling mitigation performance of LIS vis-à-vis SIS are studied. It is shown that the novel nonwetting SIS offers a robust option for superior fouling mitigation over LIS in the long run.

42 ENGINEERING↗

DOE OSTI2023

Emergent Glassy Behavior in a Kagome Rydberg Atom Array

Here, we present large-scale quantum Monte Carlo simulation results on a realistic Hamiltonian of kagome-lattice Rydberg atom arrays. Although the system has no intrinsic disorder, intriguingly, our analyses of static and dynamic properties on large system sizes reveal emergent glassy behavior in a region of parameter space located between two valence bond solid phases. The extent of this glassy region is demarcated using the Edwards-Anderson order parameter, and its phase transitions to the two proximate valence bond solids—as well as the crossover towards a trivial paramagnetic phase—are identified. We demonstrate the intrinsically slow (imaginary) time dynamics deep inside the glassy phase and discuss experimental considerations for detecting such a quantum disordered phase with numerous nearly degenerate local minima. Our proposal paves a new route to the study of real-time glassy phenomena and highlights the potential for quantum simulation of a distinct phase of quantum matter beyond solids and liquids in current-generation Rydberg platforms.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

X-ray diffraction measurements and pressure determination in nanosecond compression of solids up to 600 GPa

X-ray diffraction measurements under laser-driven dynamic compression now allow us to investigate the atomic structure of matter at TPa pressures and thousands of degree temperatures with broad implications for condensed matter physics, planetary science and astronomy. Furthermore, pressure determination in these experiments often relies on velocimetry measurements coupled with modeling that requires accurate knowledge of the optical and thermo-mechanical properties of a window material, resulting in significant systematic uncertainty. Here we demonstrate different approach applicable to X-ray diffraction experiments under quasi-isentropic ramp-compression based on the use of in-situ pressure calibrants, similar to the methods often adopted in static-compression experiments with diamond anvil cells. Focusing on experiments using a diamond window, we discuss challenges and mitigation strategies for the novel approach. Our study, in addition to providing new structural information of 5 metals up to hundreds of GPa, provides validation to the currently used methods based on time-resolved measurement of the diamond free-surface velocity, and reveals that the use of in-situ calibrants enables a factor of four reduction in the pressure uncertainty in these experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Operation and Dynamic Control of Hybrid Power Systems

Poster describing the planned startup process of a solid oxide gas turbine hybrid power system to be constructed at a 20 kW scale. The work is part of the ARPA-E project award to NETL under the INTEGRATE program.

Harun, Nor Farida↗

DOE OSTI2025

Microscopic changes governing melting anisotropy: Real-time nanosecond x-ray diffraction

To understand the microscopic origins governing melting anisotropy, in-situ x-ray diffraction (XRD) measurements were obtained in aluminum single crystals shocked along $\langle$100$\rangle$ and $\langle$110$\rangle$ to stresses below and above the melting threshold for each orientation. XRD results and analysis for the two orientations showed significant differences in the microstructure prior to the melting threshold stresses, demonstrating the key role of deformation induced microstructure – in addition to temperature and pressure – on the melting transition. As a result, our findings make a strong case for reconsidering theoretical approaches to melting, specifically for dislocation mediated melting, in shock compressed solids.

crystal melting↗

NASA NTRS1993

Advanced Multi-Phase Flow CFD Model Development for Solid Rocket Motor Flowfield Analysis

It is known that the simulations of solid rocket motor internal flow field with AL-based propellants require complex multi-phase turbulent flow model. The objective of this study is to develop an advanced particulate multi-phase flow model which includes the effects of particle dynamics, chemical reaction and hot gas flow turbulence. The inclusion of particle agglomeration, particle/gas reaction and mass transfer, particle collision, coalescence and breakup mechanisms in modeling the particle dynamics will allow the proposed model to realistically simulate the flowfield inside a solid rocket motor. The Finite Difference Navier-Stokes numerical code FDNS is used to simulate the steady-state multi-phase particulate flow field for a 3-zone 2-D axisymmetric ASRM model and a 6-zone 3-D ASRM model at launch conditions. The 2-D model includes aft-end cavity and submerged nozzle. The 3-D model represents the whole ASRM geometry, including additional grain port area in the gas cavity and two inhibitors. FDNS is a pressure based finite difference Navier-Stokes flow solver with time-accurate adaptive second-order upwind schemes, standard and extended k-epsilon models with compressibility corrections, multi zone body-fitted formulations, and turbulence particle interaction model. Eulerian/Lagrangian multi-phase solution method is applied for multi-zone mesh. To simulate the chemical reaction, penalty function corrected efficient finite-rate chemistry integration method is used in FDNS. For the AL particle combustion rate, the Hermsen correlation is employed. To simulate the turbulent dispersion of particles, the Gaussian probability distribution with standard deviation equal to (2k/3)(exp 1/2) is used for the random turbulent velocity components. The computational results reveal that the flow field near the juncture of aft-end cavity and the submerged nozzle is very complex. The effects of the turbulent particles affect the flow field significantly and provide better prediction of the ASRM performance. The multi-phase flow analysis using the FDNS code in the present research can be used as a design tool for solid rocket motor applications.

Liaw, Paul↗

DOE OSTI2022

A Multi-Phase Modeling Framework Suitable for Dynamic Applications

Under dynamic loading conditions and the associated extreme conditions many metals will undergo phase transformations. The change in crystal structure associated with solid–solid phase transformations can significantly alter the subsequent mechanical response of the material. For the interpretation of experiments involving dynamic loading it is beneficial to have a modeling framework that captures key features of the material response while remaining relatively simple. We introduce a candidate framework and apply it to the metal tin to highlight a range of behaviors that are captured by the model. We also discuss potential extensions to capture additional behaviors that could be important for certain materials and loading scenarios. The model is useful for analysis of results from dynamic experiments and offers a point of departure for more complex model formulations.

36 MATERIALS SCIENCE↗

DOE OSTI2023

A New Sodium Thioborate Fast Ion Conductor: Na 3 B 5 S 9

Abstract We report a new sodium fast‐ion conductor, Na 3 B 5 S 9 , that exhibits a high Na ion total conductivity of 0.80 mS cm −1 (sintered pellet; cold‐pressed pellet=0.21 mS cm −1 ). The structure consists of corner‐sharing B 10 S 20 supertetrahedral clusters, which create a framework that supports 3D Na ion diffusion channels. The Na ions are well‐distributed in the channels and form a disordered sublattice spanning five Na crystallographic sites. The combination of structural elucidation via single crystal X‐ray diffraction and powder synchrotron X‐ray diffraction at variable temperatures, solid‐state nuclear magnetic resonance spectra and ab initio molecular dynamics simulations reveal high Na‐ion mobility (predicted conductivity: 0.96 mS cm −1 ) and the nature of the 3D diffusion pathways. Notably, the Na ion sublattice orders at low temperatures, resulting in isolated Na polyhedra and thus much lower ionic conductivity. This highlights the importance of a disordered Na ion sublattice—and existence of well‐connected Na ion migration pathways formed via face‐sharing polyhedra—in dictating Na ion diffusion.

Zhou, Laidong↗

DOE OSTI2023

A New Sodium Thioborate Fast Ion Conductor: Na 3 B 5 S 9

Abstract We report a new sodium fast‐ion conductor, Na 3 B 5 S 9 , that exhibits a high Na ion total conductivity of 0.80 mS cm −1 (sintered pellet; cold‐pressed pellet=0.21 mS cm −1 ). The structure consists of corner‐sharing B 10 S 20 supertetrahedral clusters, which create a framework that supports 3D Na ion diffusion channels. The Na ions are well‐distributed in the channels and form a disordered sublattice spanning five Na crystallographic sites. The combination of structural elucidation via single crystal X‐ray diffraction and powder synchrotron X‐ray diffraction at variable temperatures, solid‐state nuclear magnetic resonance spectra and ab initio molecular dynamics simulations reveal high Na‐ion mobility (predicted conductivity: 0.96 mS cm −1 ) and the nature of the 3D diffusion pathways. Notably, the Na ion sublattice orders at low temperatures, resulting in isolated Na polyhedra and thus much lower ionic conductivity. This highlights the importance of a disordered Na ion sublattice—and existence of well‐connected Na ion migration pathways formed via face‐sharing polyhedra—in dictating Na ion diffusion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Tailoring Chemical Absorption-Precipitation to Lower the Regeneration Energy of a CO 2 Capture Solvent

Solvent-based CO 2 capture consumes significant amounts of energy for solvent regeneration. To improve energy efficiency, this study investigates CO 2 fixation in a solid form through solvation, followed by ionic self-assembly-aided precipitation. Based on the hypothesis that CO 3 2- ions may bind with monovalent metal ions, we introduced Na + into an aqueous hexane-1,6-diamine solution where CO 2 forms carbamate and bicarbonate. Then, Na + ions in the solvent act as a seed for ionic self-assembly with diamine carbamate to form an intermediate ionic complex. The recurring chemical reactions lead to the formation of an ionic solid from a mixture of organic carbamate/carbonate and inorganic sodium bicarbonate (NaHCO 3 ), which can be easily removed from the aqueous solvent through sedimentation or centrifugation and heated to release the captured CO 2 . Mild-temperature heating of the solids at 80–150 °C causes decomposition of the solid CO 2 -diamine-Na molecular aggregates and discharge of CO 2 . This sorbent regeneration process requires 6.5–8.6 GJ/t CO 2 . It was also found that the organic carbamate/carbonate solid, without NaHCO 3 , contains a significant amount of CO 2 , up to 6.2 mmol CO 2 /g-sorbent, requiring as low as 2.9–5.8 GJ/t CO 2 . In conclusion, molecular dynamic simulations support the hypothesis of using Na + to form relatively less stable, yet sufficiently solid, complexes for the least energy-intensive recovery of diamine solvents compared to bivalent carbonate–forming ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Plastic shrinkage of mortars cured with a paraffin-based compound – Bimodal neutron/X-ray tomography study

Early-age drying (immediately after casting) of mortars and the corresponding plastic shrinkage were studied using bimodal neutron/X-ray computed tomography. This novel, correlative 3D imaging mode enabled studying simultaneously and without any source of spurious perturbation the water migration and loss processes together with the corresponding deformations due to plastic shrinkage. Bimodal imaging opens up new possibilities for studying dynamic processes of coupled water transport and deformations in porous solids. The measurements were carried out on model systems (cylindrical mortar specimens with height of 19 mm). The study focused on the effect of a paraffin-based curing compound. Our results confirm that when the curing compound was applied directly onto the drying surface in a sufficient amount, both the evaporation rate and the rate of vertical displacement (settlement) were substantially reduced. The results shed a new light on the mechanisms of plastic shrinkage and the action of curing compounds.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Colloidal phenomena reflect the interplay between interfacial solution structure, interparticle forces, and dynamical response

The physical and chemical properties of colloidal systems are central to both natural and synthetic processes that enable a wide range of energy and environmental applications. These properties are an emergent outcome of the structure that colloidal systems adopt in response to the interplay of electrical, van der Waals, hydration, and steric forces coupled to the inherent fluctuations of the system. Here, in this study, we review the nature of those forces and show how variations in their relative importance lead to distinct free energy landscapes and consequent dynamic behaviors, illustrated for colloidal dispersions, nanocrystal superlattices, and mesocrystlline solids formed through oriented attachment. We end by discussing the challenges to future progress arising from the need to seamless couple from molecular to particle to ensemble scales.

42 ENGINEERING↗