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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Resolving dynamic mineral-organic interactions in the rhizosphere by combining in-situ microsensors with plant-soil reactive transport modeling

Associations between minerals and organic matter represent one of the most important carbon storage mechanisms in soils. Plant roots are major sources of soil carbon, and resolving the dynamics and dominance of microbial consumption versus mineral sorption of root-derived carbon is critical to understanding soil carbon storage. Here we integrate in-situ rhizosphere microsensor and plant physiological measurements with a 3-D plant-soil reactive transport model to explore the fate of dissolved organic carbon (DOC) in the rhizosphere, particularly its microbial consumption and interaction with Fe oxide minerals. Over several days, a microdialysis probe sampling pore water at the root-soil interface of growing Vicia faba roots in live soil, revealed clear diel patterns of DOC concentration. Daytime DOC spikes coincided with peaks in leaf-level photosynthesis rates and were accompanied by declining redox potential and dissolved oxygen as well as increasing pH in the rhizosphere. Incorporating microsensor data into our modeling framework showed that the measured rapid loss of DOC after each mid-day spike could not be explained by consumption via aerobic respiration, nor via anaerobic respiration dominated by Fe oxide reduction. Rather, in the model, a large fraction of rhizosphere DOC was rapidly immobilized each day by adsorption to Fe oxides. Further, modeled microbial Fe reduction (fueled by DOC) did not mobilize significant organic carbon from Fe oxides during the day. Instead, the model predicted equilibrium desorption of organic carbon from Fe oxides at night. This new mechanistic modeling framework, which couples aboveground plant physiological measurements with non-destructive high-resolution monitoring of rhizosphere processes, has great potential for exploring the dynamics and balance of the various microbial reactions and mineral interactions controlling carbon transformations and storage in soils.

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

Dynamic Modeling of Near Isothermal Compressor for Transcritical Carbon Dioxide Cycle

Compressors are the major energy consumption components in vapor compression systems, drawing much research effort in reducing carbon emissions. The isothermal compressor integrates the compressor chamber and gas cooler to achieve near isothermal compression, reaching up to 30% energy reduction compared to the traditional isentropic compression work. This paper presents a detailed isothermal compressor model combined with a generalized liquid piston model to account for the carbon dioxide (CO2) isothermal compression process. The model is established based on MATLAB environment. The model uses the real experimental data as boundary conditions and initial settings, which also considers the CO2 solubility in liquid piston (mineral oil) for designing, optimizing and customizing the compression chambers. The validation was carried out with experimental data using a prototype with 3.5 kW capacity. The results have demonstrated the accuracy of the dynamic model (6.2% relative error for chamber pressure and 0.5 K deviation for chamber temperature), which provide a guideline for designing and customizing the isothermal compression cycle.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Affinity for OH – Produces Four-Coordinated Zn 2+ Impurities in Hydrated Amorphous Calcium Carbonate

Using ab initio based molecular dynamics and electronic structure calculations, we show that Zn impurities in hydrated amorphous calcium carbonate (ACC) have a much lower coordination number than other divalent impurities due to covalent interactions between the 3d Zn shell and the oxygen atoms of the carbonate and water groups. Further, the local structure around Zn in ACC, including the predicted low coordination number, is confirmed by X-ray absorption spectroscopy of synthetic Zn-bearing ACC. The strong Zn–O chemical interaction leads to substantial water dissociation and slightly disrupts the hydrogen bonding network. Implications of Zn 2+ incorporation for ACC stability are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics

Accurately modeling dense plasmas over wide-ranging conditions of pressure and temperature is a grand challenge critically important to our understanding of stellar and planetary physics as well as inertial confinement fusion. In this work, we employ Kohn-Sham density functional theory (DFT) molecular dynamics (MD) to compute the properties of carbon at warm and hot dense matter conditions in the vicinity of the principal Hugoniot. In particular, we calculate the equation of state (EOS), Hugoniot, pair distribution functions, and diffusion coefficients for carbon at densities spanning 8 g/$\mathrm{cm^3}$ to 16 g/$\mathrm{cm^3}$ and temperatures ranging from 100 kK to 10 MK using the Spectral Quadrature method. Here, we find that the computed EOS and Hugoniot are in good agreement with path integral Monte Carlo results and the sesame database. Additionally, we calculate the ion-ion structure factor and viscosity for selected points. All results presented are at the level of full Kohn-Sham DFT-MD, free of empirical parameters, average-atom, and orbital-free approximations employed previously at such conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2004

Anthropogenic Land-use Change and the Dynamics of Amazon Forest Biomass

This project was focused on assessing the effects of prevailing land uses, such as habitat fragmentation, selective logging, and fire, on biomass and carbon storage in Amazonian forests, and on the dynamics of carbon sequestration in regenerating forests. Ancillary goals included developing GIs models to help predict the future condition of Amazonian forests, and assessing the effects of anthropogenic climate change and ENS0 droughts on intact and fragmented forests. Ground-based studies using networks of permanent plots were linked with remote-sensing data (including Landsat TM and AVHRR) at regional scales, and higher-resolution techniques (IKONOS imagery, videography, LIDAR, aerial photographs) at landscape and local scales. The project s specific goals were quite eclectic and included: Determining the effects of habitat fragmentation on forest dynamics, floristic composition, and the various components of above- and below-ground biomass. Assessing historical and physical factors that affect trajectories of forest regeneration and carbon sequestration on abandoned lands. Extrapolating results from local studies of biomass dynamics in fragmented and regenerating forests to landscape and regional scales in Amazonia, using remote sensing and GIS. Testing the hypothesis that intact Amazonian forests are functioning as a significant carbon sink. Examining destructive synergisms between forest fragmentation and fire. Assessing the short-term impacts of selective logging on aboveground biomass. Developing GIS models that integrate current spatial data on forest cover, deforestation, logging, mining, highway and roads, navigable rivers, vulnerability to wild fires, protected areas, and existing and planned infrastructure projects, in an effort to predict the future condition of Brazilian Amazonian forests over the next 20-25 years. Devising predictive spatial models to assess the influence of varied biophysical and anthropogenic predictors on Amazonian deforestation.

Laurance, William F.↗
DOE OSTI2023

Modeling starch dynamics from seasonal variations of photosynthesis, growth and respiration

Abstract Nonstructural carbohydrates (NSCs) buffer differences in plant carbon supply (photosynthesis) and demand (respiration, growth, etc.), but the regulation of their dynamics remains unresolved. Seasonal variations in NSCs are well-documented, but differences in the time-average, amplitude, phase and other characteristics across ecosystems and functional types lack explanation; furthermore, observed dynamics do not always match expectations. The failure to match observed and expected dynamics has stimulated debate on whether carbon supply or demand drives NSC dynamics. To gain insight into how carbon supply and demand drive seasonal NSC dynamics, we derive a simple model of NSC dynamics based on carbon mass balance and linearizing the NSC demand to determine how supply-driven and demand-driven seasonal NSC dynamics differ. We find that supply-driven and demand-driven dynamics yield distinct timings of seasonal extrema, and supply overrides demand when carbon supply is low in winter (e.g., at high latitudes). Our results also suggest that NSC dynamics often lag changes carbon mass balance. We also predict differences in NSC dynamics across mass, suggesting that saplings are more dynamic and respond more quickly to the environment than mature trees. Our findings suggest that substrate-dependent regulation with environmental variation is sufficient to generate complex NSC dynamics.

Forestry↗
DOE OSTI2023

Correlating Impacts of Injected Fuels on Carbon Emissions in Blast Furnace with Computational Fluid Dynamics Modeling

A major challenge for steelmaking is the reduction of CO 2 emissions. In this regard, the blast furnace (BF) is critical due to the high associated CO 2 levels. This investigation assesses the impact of tuyere‐injected fuels on BF CO 2 emissions. Specifically, computational fluid dynamics results obtained previously at Purdue University Northwest are analyzed to obtain CO 2 emissions when natural gas (NG), syngas, hydrogen, or hydrogen/NG are injected. CO 2 emissions are compared with those produced when 95 kg of NG/thm is injected. Among these scenarios, the largest CO 2 reduction occurs when 102 kg of syngas/thm (COG feedstock #1) is injected at 973 K, reducing CO 2 by 190.6 kg thm −1 . The largest CO 2 reduction obtained with NG occurs when 130 kg thm −1 is injected at 600 K, reducing emissions by 65 kg thm −1 . H 2 injection also reduces CO 2 , but requires careful adjusting to reach stable operation. For instance, injecting 35 kg of H 2 /thm reduces CO 2 by 52 kg thm −1 . Increasing gaseous injection rates can significantly reduce CO 2 emissions, with fuel preheating providing an addendum, but high injection rates can lead to unstable operation. Furthermore, results show a correlation between CO 2 emissions and average temperature of shaft region for multiple fuels and injection conditions.

Metallurgy & Metallurgical Engineering↗
NASA NTRS2006

MODELING FUNCTIONALLY GRADED INTERPHASE REGIONS IN CARBON NANOTUBE REINFORCED COMPOSITES

A combination of micromechanics methods and molecular dynamics simulations are used to obtain the effective properties of the carbon nanotube reinforced composites with functionally graded interphase regions. The multilayer composite cylinders method accounts for the effects of non-perfect load transfer in carbon nanotube reinforced polymer matrix composites using a piecewise functionally graded interphase. The functional form of the properties in the interphase region, as well as the interphase thickness, is derived from molecular dynamics simulations of carbon nanotubes in a polymer matrix. Results indicate that the functional form of the interphase can have a significant effect on all the effective elastic constants except for the effective axial modulus for which no noticeable effects are evident.

Seidel, G. D.↗
NASA NTRS2001

Carbon Nanotubes in Water: MD Simulations of Internal and External Flow, Self Organization

We have developed computational tools, based on particle codes, for molecular dynamics (MD) simulation of carbon nanotubes (CNT) in aqueous environments. The interaction of CNTs with water is envisioned as a prototype for the design of engineering nano-devices, such as artificial sterocillia and molecular biosensors. Large scale simulations involving thousands of water molecules are possible due to our efficient parallel MD code that takes long range electrostatic interactions into account. Since CNTs can be considered as rolled up sheets of graphite, we expect the CNT-water interaction to be similar to the interaction of graphite with water. However, there are fundamental differences between considering graphite and CNTs, since the curvature of CNTs affects their chemical activity and also since capillary effects play an important role for both dynamic and static behaviour of materials inside CNTs. In recent studies Gordillo and Marti described the hydrogen bond structure as well as time dependent properties of water confined in CNTs. We are presenting results from the development of force fields describing the interaction of CNTs and water based on ab-initio quantum mechanical calculations. Furthermore, our results include both water flows external to CNTs and the behaviour of water nanodroplets inside heated CNTs. In the first case (external flows) the hydrophobic behaviour of CNTs is quantified and we analyze structural properties of water in the vicinity of CNTs with diagnostics such as hydrogen bond distribution, water dipole orientation and radial distribution functions. The presence of water leads to attractive forces between CNTs as a result of their hydrophobicity. Through extensive simulations we quantify these attractive forces in terms of the number and separation of the CNT. Results of our simulations involving arrays of CNTs indicate that these exhibit a hydrophobic behaviour that leads to self-organising structures capable of trapping water clusters. In the second case (internal flows) we study the behaviour of water droplets confined inside CNTs. Constant temperature simulations allow us to capture structural properties such as the contact angles and density profiles of the equilibrated drops. By heating and subsequently cooling of the CNT, we are able to measure the evaporation and the condensation rate of the entrapped water.

Jaffe, Richard L.↗
DOE OSTI2026

Impact of vertical and seasonal variation in leaf traits on simulating soybean canopy photosynthesis via 1D and 3D modeling

Accurate modeling of photosynthesis is crucial for predicting crop productivity and quantifying the carbon cycle in agroecosystems. Leaf traits are essential inputs for modeling canopy photosynthesis. Yet, many existing models still use fixed plant functional type (PTF)-based values to parameterize leaf traits under a big-leaf or two-big-leaf assumption, neglecting their vertical profiles and seasonal changes. This simplification may introduce significant uncertainties in estimating gross primary productivity (GPP). In this study, we simulated soybean GPP and tested the effects of vertical and seasonal variation in three key leaf photosynthetic traits: the maximum carboxylation rate at 25 °C (Vcmax 25 ), leaf chlorophyll content (LCC), and leaf mass per area (LMA) in the 1D-SCOPE and 3D-Helios models. Weekly field measurements were conducted during the growing season of 2024 to support the simulation. We designed ten leaf trait parameterization schemes by incorporating different combinations of vertical profiles and seasonal changes, while assuming homogeneous canopy architecture in both models. Our results revealed that Vcmax 25 vertical and seasonal variation had the strongest influence on simulated GPP in both 1D and 3D models, while LCC and LMA effects were minimal. Particularly, the scheme with an empirically parameterized Vcmax 25 profile achieved comparable performance to the scheme with the measured Vcmax 25 profile. Both 1D-SCOPE and 3D-Helios accurately modeled GPP (SCOPE: R 2 = 0.87, Bias = 0.55 µmol m⁻² s⁻¹; Helios: R 2 = 0.9, Bias = 0.22 µmol m⁻² s⁻¹) under the most complex scheme, and their responses to vertical and seasonal variation in leaf traits were consistent, demonstrating the robustness of our findings. Based on our findings, we propose a scalable framework for parameterizing leaf traits to improve GPP simulations. This study contributes to improving the representation of leaf trait dynamics in canopy-level photosynthesis models, potentially enhancing our ability to predict crop productivity and understand agroecosystem carbon dynamics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A legacy of fire emerges from multiple disturbances to most shape microbial and nitrogen dynamics in a deciduous forest

Healthy forests are vital components of terrestrial ecosystems for their raw materials, high biodiversity, cycling of nutrients, and potential to sequester carbon. However, these ecosystems are sensitive to disturbances, and anthropogenic activities pose a serious threat to forest ecosystems globally. For example, human activities have dramatically altered multiple historical disturbance regimes in forests, including suppressing fire, increasing the density of large herbivores, and reducing the size of canopy gaps, among other disturbances. Such disturbances can have dramatic impacts on microbially-mediated forest soil functions, but more research is needed to determine the collective impacts of these disturbances. In this study, we investigated the interactive effects of disturbances, namely the legacies of fire, large herbivore densities, and canopy gap creation, in a deciduous forest soil. We determined that forest floor and mineral soil carbon and nitrogen pools were shaped by multiple disturbances, but fire was more influential than the other disturbances. The abundance of several functionally-relevant microbial taxa were significantly impacted by fire, and the effect was more pronounced in the mineral soil than in the forest floor. Together, these findings demonstrate that multiple disturbances, especially a legacy of fire, exerts long-term control over soil carbon, nitrogen and microbial dynamics in a deciduous forest system.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2003

Conductance Oscillations in Squashed Carbon Nanotubes

A combination of molecular dynamics and electrical conductance calculations are used to probe the electromechanical properties of squashed metallic carbon nanotubes. We find that the conductance and bandgap of armchair nanotubes show oscillations upon squashing. The physical origin of these oscillations is attributed to interaction of carbon atoms with a fourth neighbor. Squashing of armchair and zigzag nanotubes ultimately leads to metallic behavior.

Mehrez, H.↗
DOE OSTI2023

Mixotrophic microbes create carbon tipping points under warming

Mixotrophs are ubiquitous and integral to microbial food webs, but their impacts on the dynamics and functioning of broader ecosystems are largely unresolved. Here, we show that mixotrophy produces a unique type of food web module that exhibits unusual ecological dynamics, with surprising consequences for carbon flux under warming. We develop a generalizable model of a mixotrophic food web module that incorporates dynamic switching between phototrophy and phagotrophy to assess ecological dynamics and total system CO 2 flux. We find that warming switches mixotrophic systems between alternative stable carbon states—including a phototrophy-dominant carbon sink state, a phagotrophy-dominant carbon source state and cycling between these two. Moreover, warming always shifts this mixotrophic system from a carbon sink state to a carbon source state, but a coordinated increase in nutrients can erase early warning signals of this transition and expand hysteresis. This suggests that mixotrophs can generate critical carbon tipping points under warming that will be more abrupt and less reversible when combined with increased nutrient levels, having widespread implications for ecosystem functioning in the face of rapid global change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Computational study of the effect of core–skin structure on the mechanical properties of carbon nanofibers

The effect of the core–skin structure on the mechanical properties of carbon nanofibers is investigated in large-scale molecular dynamics simulations of tensile deformation of carbon nanofibers with the core–skin and homogeneous structures. Contrary to an established notion of the deleterious effect of the skin layer on the strength of carbon fibers, the presence of a high-quality skin layer is found to increase both the Young’s modulus and tensile strength of the nanofiber. A detailed analysis of the fracture process indicates that the nanofiber strengthening is related to the ability of skin layer to suppress crack nucleation at the core–skin interface. Furthermore, the computational predictions suggest that the design of new approaches to carbon fiber manufacturing and processing leading to the generation of a high-quality skin layer while avoiding the introduction of structural defects at the core–skin interface may yield a significant enhancement of the mechanical properties of carbon fibers.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Molecular Dynamics Simulations of the Thermal Conductivity of Single-Wall Carbon Nanotubes

Carbon nanotubes (CNT) have very attractive electronic, mechanical. and thermal properties. Recently, measurements of thermal conductivity in single wall CNT mats showed estimated thermal conductivity magnitudes ranging from 17.5 to 58 W/cm-K at room temperature. which are better than bulk graphite. The cylinderical symmetry of CNT leads to large thermal conductivity along the tube axis, additionally, unlike graphite. CNTs can be made into ropes that can be used as heat conducting pipes for nanoscale applications. The thermal conductivity of several single wall carbon nanotubes has been calculated over temperature range from l00 K to 600 K using non-equilibrium molecular dynamics using Tersoff-Brenner potential for C-C interactions. Thermal conductivity of single wall CNTs shows a peaking behavior as a function of temperature. Dependence of the peak position on the chirality and radius of the tube will be discussed and explained in this presentation.

Osman, M.↗