Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “carbon dynamics”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

Modeled and Measured Dynamics of a Composite Beam with Periodically Varying Foam Core

The dynamics of a sandwich beam with carbon fiber composite facesheets and foam core with periodic variations in material properties are studied. The purpose of the study is to compare finite element predictions with experimental measurements on fabricated beam specimens. For the study, three beams were fabricated: one with a compliant foam core, a second with a stiffer core, and a third with the two cores alternating down the length of the beam to create a periodic variation in properties. This periodic variation produces a bandgap in the frequency domain where vibrational energy does not readily propagate down the length of the beam. Mode shapes and natural frequencies are compared, as well as frequency responses from point force input to velocity response at the opposite end of the beam.

Cabell, Randolph H.↗
NASA NTRS2015

Preliminary Numerical and Experimental Analysis of the Spallation Phenomenon

The spallation phenomenon was studied through numerical analysis using a coupled Lagrangian particle tracking code and a hypersonic aerothermodynamics computational fluid dynamics solver. The results show that carbon emission from spalled particles results in a significant modification of the gas composition of the post shock layer. Preliminary results from a test-campaign at the NASA Langley HYMETS facility are presented. Using an automated image processing of high-speed images, two-dimensional velocity vectors of the spalled particles were calculated. In a 30 second test at 100 W/cm2 of cold-wall heat-flux, more than 1300 particles were detected, with an average velocity of 102 m/s, and most frequent observed velocity of 60 m/s.

Martin, Alexandre↗
DOE OSTI2022

Chemistry-mediated Ostwald ripening in carbon-rich C/O systems at extreme conditions

Abstract There is significant interest in establishing a capability for tailored synthesis of next-generation carbon-based nanomaterials due to their broad range of applications and high degree of tunability. High pressure (e.g., shockwave-driven) synthesis holds promise as an effective discovery method, but experimental challenges preclude elucidating the processes governing nanocarbon production from carbon-rich precursors that could otherwise guide efforts through the prohibitively expansive design space. Here we report findings from large scale atomistically-resolved simulations of carbon condensation from C/O mixtures subjected to extreme pressures and temperatures, made possible by machine-learned reactive interatomic potentials. We find that liquid nanocarbon formation follows classical growth kinetics driven by Ostwald ripening (i.e., growth of large clusters at the expense of shrinking small ones) and obeys dynamical scaling in a process mediated by carbon chemistry in the surrounding reactive fluid. The results provide direct insight into carbon condensation in a representative system and pave the way for its exploration in higher complexity organic materials. They also suggest that simulations using machine-learned interatomic potentials could eventually be employed as in-silico design tools for new nanomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

Dependence of Photosynthetic Capacity, Photosynthetic Pigment Allocation, and Carbon Storage on Nitrogen Levels in Foliage of Aspen Stands

The role of foliar nitrogen (N) in the seasonal dynamics and vertical canopy distribution of photosynthetic pigments, photosynthetic capacity, and carbon (C) storage was investigated in boreal broadleaved species. The study was conducted at two different aged stands (60 y and 15 y) in 1994 and 1996 in Saskatchewan, Canada as part of the Boreal Ecosystem-Atmosphere Study (BOREAS). Foliage in upper and lower strata was examined for aspen (Populus tremuloides Michx.) and its associated hazelnut shrub (Corylus americana Walt.). We determined that C accumulation, expressed as dry mass per unit leaf area (mg C cm (exp -2)), was linearly dependent on N content (approximately 0.3- 3.5 mg N cm (exp -2))(r (exp 2) = 0.93, n=383, P less than 0.001) when eleven foliage groups were defined according to species, site, and developmental stage. C assembly was greatest in the upper aspen strata of both sites (seasonal average, 40.1 plus or minus 0.6 mg C cm (exp -2)), intermediate in the lower aspen strata (32.7 plus or minus 0.6), and considerably lower, and similar, in the hazelnut shrub layers (23.7 plus or minus 0.6) and in expanding aspen leaves (23.8 plus or minus 0.5); the lowest C assembly per unit N occurred in the two youngest, emerging leaf groups (17.1 plus or minus 0.6). Other relationships among physiological and biochemical variables were typically non-linear and were confounded by inclusion of the three groups of young (i.e., emerging or expanding) leaves, unless these were separately identified. Net C uptake, measured as photosynthetic capacity (A (sub max), micromole CO2 m (exp -2) s (exp -1)), was greater in aspen throughout the season, and optimal in mid-summer at a C:N ratio of approximately 18 (approximately 2.3 %N). When young leaves were excluded and logarithms of both variables were used, A (sub max) was approximately linearly dependent on N (mg N cm (exp-2) (r (exp 2) = 0.85, n= 193, P less than 0.001), attributed to incorporation of N into photosynthetic complexes and enzymes. In mature leaves, differences in pigment content vs. N among canopy strata were accentuated when N was expressed per unit leaf area (Mg cm (exp -2)) . However, the simplest log-linear relationship between a pigment variable and N was obtained for a ratio describing the relative allocation of photosynthetic pigment to Chl a (Chl a/[Chl b + carotenoids], microgram cm (exp -2)/ microgram cm-2) vs. %N (r (exp 2) = 0.90, n=343, P less than 0.001). Attainment of comparable A (sub max) Chl a content and relative Chl a allocation per unit N (mg cm (exp -2)) was achieved at different foliar N levels per canopy group: the lowest N requirement was for hazelnut leaves in the lowest, shaded stratum at the older, closed canopy site; the highest N requirement was in aspen leaves of the upper-most stratum at the younger, more open canopy site. These results highlight the differences in physiological responses between young and fully expanded leaves and show that sustaining those foliar constituents and processes important to C balance may require higher foliar N levels in leaves of establishing vs. mature aspen stands. There may be implications for remote-sensing assessments made for carbon balance in springtime, or over a landscape mosaic comprised of different aged stands.

Middleton, Elizabeth M.↗
DOE OSTI2022

Designing for Zero Energy and Zero Carbon on a Multi-Building Scale Using URBANopt: Preprint

Groundbreaking efforts are necessary to mitigate contributors increasing impacts of climate change. In parallel to inventing pioneering clean energy technologies it is even more fundamental to rethink designing energy systems within a singular facility and collectively to function as a district. Facilities should not be continuously passive by just consuming; there is a need to shift to perform more dynamically. Designing for zero energy and zero carbon on a multi-building scale can uncover opportunities for building energy efficiency, decarbonization, demand flexibility, and resiliency that are not accessible at an individual building scale. This approach can be challenging without innovative tools to evaluate the multitude of possibilities. As an investigated result, we highlight the use of a campus-scale energy modeling platform - URBANopt™ - for the expansion of the National Renewable Energy Laboratory's (NREL's) South Table Mountain campus in Golden, Colorado. Programmatic growth included the design of three new all-electric, zero-energy, and zero-carbon, mixed used buildings (a combination of research laboratories and office space). This investigation is critical to NREL reaching net-zero emissions for its operational footprint, which will occur in phases over the next decade. Leveraging URBANopt's capabilities, we evaluate 1) high-performance building energy efficiency and decarbonization measures, 2) 4th generation district heating and cooling (4th GDHC) systems, 3) optimized onsite generation and energy storage assets that meet zero-energy and zero-carbon targets at minimum life-cycle costs, and 4) cost-optimal distributed energy technology mixes, dispatch strategies, and associated capacities that increase resiliency to grid outages. This work demonstrates the use and capabilities of URBANopt through a real-world case study on a multi-building scale.

community energy model↗
DOE OSTI2020

From pools to flow: The PROMISE framework for new insights on soil carbon cycling in a changing world

Soils represent the largest terrestrial reservoir of organic carbon, and the balance between soil organic carbon (SOC) formation and loss will drive powerful carbon-climate feedbacks over the coming century. To date, efforts to predict SOC dynamics have rested on pool-based models, which assume classes of SOC with internally homogenous physicochemical properties. However, emerging evidence suggests that soil carbon turnover is not dominantly controlled by the chemistry of carbon inputs, but rather by restrictions on microbial access to organic matter in the spatially heterogeneous soil environment. The dynamic processes that control the physicochemical protection of carbon translate poorly to pool-based SOC models; as a result, we are challenged to mechanistically predict how environmental change will impact movement of carbon between soils and the atmosphere. In this study, we propose a novel conceptual framework to explore controls on belowground carbon cycling: Probabilistic Representation of Organic Matter Interactions within the Soil Environment (PROMISE). In contrast to traditional model frameworks, PROMISE does not attempt to define carbon pools united by common thermodynamic or functional attributes. Rather, the PROMISE concept considers how SOC cycling rates are governed by the stochastic processes that influence the proximity between microbial decomposers and organic matter, with emphasis on their physical location in the soil matrix. We illustrate the applications of this framework with a new biogeochemical simulation model that traces the fate of individual carbon atoms as they interact with their environment, undergoing biochemical transformations and moving through the soil pore space. We also discuss how the PROMISE framework reshapes dialogue around issues related to SOC management in a changing world. We intend the PROMISE framework to spur the development of new hypotheses, analytical tools, and model structures across disciplines that will illuminate mechanistic controls on the flow of carbon between plant, soil, and atmospheric pools.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRSDate not supplied

Building and Breaking Carbon Composites with REACTER

Carbon composites have become indispensable for aerospace and other high-performance applications, and a detailed picture of their morphology and failure mechanisms remains difficult to obtain through experiment. REACTER is a versatile computational modeling tool for atomistic molecular dynamics designed to model chemical reactions at the speed and length scales of classical force fields.1 In this work, several recent features of REACTER were applied to the creation and subsequent mechanical testing of two classes of carbon composites, carbon-fiber reinforced polymers (CFRP) and carbon nanotube (CNT) composites. Carbon fiber core morphologies were created by the method of Desai et al.,2 but using the advanced reaction constraints framework of REACTER, their proposed multistep procedure was reduced to a single uninterrupted molecular dynamics simulation. The carbon fiber filler was embedded into a polymer matrix by simulated in situ polymerization of several thermosetting resins, including bismaleimide and polyarylacetylene, to obtain the final CFRP model. To generate the second class of carbon composite, CNT networks were grown dynamically using the new ‘create atoms’ feature of REACTER, and similarly infiltrated with resin to obtain CNT composites. The resulting models were compared directly to experiment using simulated high resolution transmission electron microscopy and x-ray diffraction. Failure mechanisms were elucidated by simulating mechanically induced bond breaking, as characterized by third-order DFT-based tight-binding (DFTB3) simulations, via a reaction constraint on the total potential energy of the involved atoms.

Molecular Dynamics↗
DOE OSTI2022

Spectroscopy-based isotopic (δ 13 C) analysis for high spatial resolution of carbon exchange in the rhizosphere

The rhizosphere is a highly dynamic zone bridging plant roots with needed nutrient resources in soil. While the rhizosphere may be small, it has a disproportionally large impact on plant success and biomass production. A suite of rhizosphere-hosted microbial and geochemical interactions facilitate nutrient acquisition by plant roots, and, in turn, the roots stimulate these processes by supplying organic carbon into the rhizosphere. The small physical dimensions of the rhizosphere, however, can constrain efforts to elucidate key carbon exchange processes and their spatial extent and localization. We present a method for spatially resolved δ 13 C analysis of rhizosphere samples by coupling laser ablation (LA) sampling with isotopic analysis using capillary absorption spectroscopy (CAS) which differs from conventional mass spectrometer (MS) approaches. The CAS system has high sensitivity (requires fewer nanomoles of CO 2 per analysis) than comparable MS systems, which enables reduced sample size requirements to thereby improve spatial resolution (from 25 μm to as low as a projected 5 μm spatial resolution). We demonstrate the utility of CAS using rhizosphere samples from switchgrass plants exposed to 13 CO 2 . As a result, this technique will provide a capability for tracking the extent and spatial distribution of root exudate into the rhizosphere at highly detailed spatial scales.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Development of a plant carbon–nitrogen interface coupling framework in a coupled biophysical-ecosystem–biogeochemical model (SSiB5/TRIFFID/DayCent-SOM v1.0)

Plant and microbial nitrogen (N) dynamics and N availability regulate the photosynthetic capacity and capture, allocation, and turnover of carbon (C) in terrestrial ecosystems. Studies have shown that a wide divergence in representations of N dynamics in land surface models leads to large uncertainties in the biogeochemical cycle of terrestrial ecosystems and then in climate simulations as well as the projections of future trajectories. In this study, a plant C–N interface coupling framework is developed and implemented in a coupled biophysical-ecosystem–biogeochemical model (SSiB5/TRIFFID/DayCent-SOM v1.0). The main concept and structure of this plant C–N framework and its coupling strategy are presented in this study. This framework takes more plant N-related processes into account. The dynamic ratio (CNR) for each plant functional type (PFT) is introduced to consider plant resistance and adaptation to N availability to better evaluate the plant response to N limitation. Furthermore, when available N is less than plant N demand, plant growth is restricted by a lower maximum carboxylation capacity of RuBisCO (V c,max ), reducing gross primary productivity (GPP). In addition, a module for plant respiration rates is introduced by adjusting the respiration with different rates for different plant components at the same N concentration. Since insufficient N can potentially give rise to lags in plant phenology, the phenological scheme is also adjusted in response to N availability. All these considerations ensure a more comprehensive incorporation of N regulations to plant growth and C cycling. This new approach has been tested systematically to assess the effects of this coupling framework and N limitation on the terrestrial carbon cycle. Long-term measurements from flux tower sites with different PFTs and global satellite-derived products are employed as references to assess these effects. The results show a general improvement with the new plant C–N coupling framework, with more consistent emergent properties, such as GPP and leaf area index (LAI), compared to the observations. The main improvements occur in tropical Africa and boreal regions, accompanied by a decrease in the bias in global GPP and LAI by 16.3 % and 27.1 %, respectively.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2012

Carbon Consequences of Forest Disturbance and Recovery Across the Conterminous United States

Forests of North America are thought to constitute a significant long term sink for atmospheric carbon. The United States Forest Service Forest Inventory and Analysis (FIA) program has developed a large data base of stock changes derived from consecutive estimates of growing stock volume in the US. These data reveal a large and relatively stable increase in forest carbon stocks over the last two decades or more. The mechanisms underlying this national increase in forest stocks may include recovery of forests from past disturbances, net increases in forest area, and growth enhancement driven by climate or fertilization by CO2 and Nitrogen. Here we estimate the forest recovery component of the observed stock changes using FIA data on the age structure of US forests and carbon stocks as a function of age. The latter are used to parameterize forest disturbance and recovery processes in a carbon cycle model. We then apply resulting disturbance/recovery dynamics to landscapes and regions based on the forest age distributions. The analysis centers on 28 representative climate settings spread about forested regions of the conterminous US. We estimate carbon fluxes for each region and propagate uncertainties in calibration data through to the predicted fluxes. The largest recovery-driven carbon sinks are found in the South central, Pacific Northwest, and Pacific Southwest regions, with spatially averaged net ecosystem productivity (NEP) of about 100 g C / square m / a driven by forest age structure. Carbon sinks from recovery in the Northeast and Northern Lake States remain moderate to large owing to the legacy of historical clearing and relatively low modern disturbance rates from harvest and fire. At the continental scale, we find a conterminous U.S. forest NEP of only 0.16 Pg C/a from age structure in 2005, or only 0.047 Pg C/a of forest stock change after accounting for fire emissions and harvest transfers. Recent estimates of NEP derived from inventory stock change, harvest, and fire data show twice the NEP sink we derive from forest age distributions. We discuss possible reasons for the discrepancies including modeling errors and the possibility of climate and/or fertilization (CO2 or N) growth enhancements.

Williams, Christopher A.↗
DOE OSTI2024

Iron Impurity Impairs the CO 2 Capture Performance of MgO: Insights from Microscopy and Machine Learning Molecular Dynamics

Magnesium oxide (MgO) is a promising sorbent for direct air capture (DAC) of carbon dioxide. Iron (Fe) is a common impurity in naturally occurring MgO and minerals used to produce MgO, yet a molecular-scale understanding of Fe-doping effects on carbonation is lacking. Here, in this study, we observed reduced carbonation performance in Fe-doped MgO experimentally. The energetics of adsorbing a (bi)carbonate ion on pristine and Fe-doped MgO(001) surfaces were further investigated using ab initio and machine learning potential molecular dynamics coupled with metadynamics simulations. Both pristine and Fe-doped surfaces exhibited a basic (OH – ) hydration layer, where the (bi)carbonate ion adsorption is thermodynamically favorable. However, the dissolution of surface Fe had smaller energy barriers and was more favorable than Mg. Leached Fe likely neutralized the near-surface basicity, yielding reduced reactivity on Fe-doped MgO. Our observations offer critical insights for material selection and emphasize the importance of evaluating the geologic origin of earth materials used for DAC.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Dynamic Modeling of Gaseous Multicomponent Trace Contaminant Adsorption

Activated carbon is a porous material in the Trace Contaminant Control (TCC) system that physically adsorbs volatile organic compounds (VOCs) generated within spacecraft and spacesuit environments. Several isotherm models exist to predict adsorption equilibria for processes involving multicomponent systems. This paper investigates the use of Ideal Adsorbed Solution Theory (IAST) for predicting multicomponent trace contaminant adsorption behavior using single-component isotherms based on potential theory. Developing simulations for experimental breakthrough curves will gauge the validity on the sizing and design of TCC architecture. Model results on predicting bed performance and roll-up effects are compared with available multicomponent test data.

Ideal Adsorbed Solution Theory (IAST)↗
DOE OSTI2022

Influence of nuclear quantum effects on the electronic properties of amorphous carbon

We carry out quantum simulations to study the physical properties of diamond-like amorphous carbon by coupling first-principles molecular dynamics with a quantum thermostat, and we analyze multiple samples representative of different defective sites present in the disordered network. We show that quantum vibronic coupling is critical in determining the electronic properties of the system, in particular its electronic and mobility gaps, while it has a moderate influence on the structural properties. We find that despite localized electronic states near the Fermi level, the quantum nature of the nuclear motion leads to a renormalization of the electronic gap surprisingly similar to that found in crystalline diamond. We also discuss the notable influence of nuclear quantum effects on band-like and variable-hopping mechanisms contributing to electrical conduction. Our calculations indicate that methods often used to evaluate electron–phonon coupling in ordered solids are inaccurate to study the electronic and transport properties of amorphous semiconductors composed of light atoms.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

A distributed temperature profiling system for vertically and laterally dense acquisition of soil and snow temperature

Abstract. Measuring soil and snow temperature with high vertical and lateral resolution is critical for advancing the predictive understanding of thermal and hydro-biogeochemical processes that govern the behavior of environmental systems. Vertically resolved soil temperature measurements enable the estimation of soil thermal regimes, frozen-/thawed-layer thickness, thermal parameters, and heat and/or water fluxes. Similarly, they can be used to capture the snow depth and the snowpack thermal parameters and fluxes. However, these measurements are challenging to acquire using conventional approaches due to their total cost, their limited vertical resolution, and their large installation footprint. This study presents the development and validation of a novel distributed temperature profiling (DTP) system that addresses these challenges. The system leverages digital temperature sensors to provide unprecedented, finely resolved depth profiles of temperature measurements with flexibility in system geometry and vertical resolution. The integrated miniaturized logger enables automated data acquisition, management, and wireless transfer. A novel calibration approach adapted to the DTP system confirms the factory-assured sensor accuracy of ±0.1 ∘C and enables improving it to ±0.015 ∘C. Numerical experiments indicate that, under normal environmental conditions, an additional error of 0.01 % in amplitude and 70 s time delay in amplitude for a diurnal period can be expected, owing to the DTP housing. We demonstrate the DTP systems capability at two field sites, one focused on understanding how snow dynamics influence mountainous water resources and the other focused on understanding how soil properties influence carbon cycling. Results indicate that the DTP system reliably captures the dynamics in snow depth and soil freezing and thawing depth, enabling advances in understanding the intensity and timing in surface processes and their impact on subsurface thermohydrological regimes. Overall, the DTP system fulfills the needs for data accuracy, minimal power consumption, and low total cost, enabling advances in the multiscale understanding of various cryospheric and hydro-biogeochemical processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Comparison of water nanodroplet properties on different graphite-based substrates

The molecular structure and dynamics of water differ considerably at various interfaces. We compare the interfacial water structure–property relationship on three different carbon substrates, namely, amorphous carbon, compressed expanded natural graphite, and pure graphite by utilizing atomistic molecular dynamics simulations. The effect of different substrates on the structural and dynamical properties of water can readily be observed. Here, the density distributions parallel and normal to the substrates show oblate droplet structures. The normal to the substrate water distribution shows a strong hydration layer at the interface that does not vary with substrates. However, the disparity in the structure and dynamics on three different substrates shows that the surface morphologies of the substrates are critical for determining nanoscale water properties. Furthermore, it is observed that the formation of an interfacial water layer or the hydration layer is a direct consequence of both water “confinement” at the nanoscale and “attraction” between water molecules and the carbon substrates.

42 ENGINEERING↗
DOE OSTI2022

Cost-effective carbon fiber precursor selections of polyacrylonitrile-derived blend polymers: carbonization chemistry and structural characterizations

Blending polyacrylonitrile (PAN) with plastic wastes and bio-based polymers provides a convenient and inexpensive method to realize cost-effective carbon fiber (CF) precursors. In this work, PAN-based blend precursors are investigated using ReaxFF reactive molecular dynamics simulations with respect to the formation of all-carbon rings, the evolutions of oxygen-containing and nitrogen-containing species, and the migration of carbon atoms to form turbostratic graphene. From these simulations, we identify that PAN/cellulose (CL) blend manifests the highest carbon yield and the most substantial all-carbon ring formation. This ReaxFF-based finding is confirmed by Raman and TEM experiments indicating high crystallinity for PAN/CL-derived blend CFs. We trace the pathway of gasification and carbonization of PAN/CL to elaborate the mechanism of the formation of all-carbon ring networks. We discover that the acetals of CL can catalyze the cyclization of the blend precursor, allowing for the search for CL derivatives or the other kinds of bio-based polymers with similar functionalities as alternative blends. In addition, we examine the structural characteristics using the carbon–carbon (C–C) radial distribution functions, C–C bond length distributions, and sp2 C atom ratios for the four representative precursors, i.e., PAN, oxidized PAN, PAN/nylon 6,6, and PAN/CL. Our simulation results show the most extensive all-carbon ring cluster and graphitic structure growths for PAN/CL. Here, we propose PAN/CL as a cost-effective alternative CF precursor, since (a) CL is naturally abundant and eco-friendly for production, (b) the blend precursor PAN/CL does not require oxidation treatment, (c) PAN/CL has a high carbon yield with substantial all-carbon ring formation, and (d) PAN/CL based CFs potentially provide a mechanical property enhancement.

36 MATERIALS SCIENCE↗