Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “integrated modelling”

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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

An Integrated Model of RAF Inhibitor Action Predicts Inhibitor Activity against Oncogenic BRAF Signaling

The complex biochemical effects of RAF inhibitors account for both the effectiveness and mechanisms of resistance to these drugs, but a unified mechanistic model has been lacking. Here we show that RAF inhibitors exert their effects via two distinct allosteric mechanisms. Drug resistance due to dimerization is determined by the position of the αC helix stabilized by inhibitor, whereas inhibitor-induced RAF priming and dimerization are the result of inhibitor-induced formation of the RAF/RAS-GTP complex. The biochemical effect of RAF inhibitor in cells is the combined outcome of the two mechanisms. Therapeutic strategies including αC-helix-IN inhibitors are more effective in multiple mutant BRAF-driven tumor models, including colorectal and thyroid BRAFV600E cancers, in which first-generation RAF inhibitors have been ineffective.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

ITreeForeCast: An integrated modeling software to simulate tree level growth and forest carbon storage

Healthy trees in forest act as a natural carbon sink, capturing carbon. As they grow, they store carbon in their trunks, leaves and roots. Not all trees store carbon at the same rate, or in the same quantities, as it depends on a variety of biophysical and climatic factors. Furthermore, although carbon estimation in trees can be complex, the precision of estimates is tightly linked to trees growth, both in diameter and height. However, the simulation of carbon uptake by forest and forest growth has each been modeled separately, and independently at differing levels of detail and spatial resolution. In this paper, we introduce ITreeForeCast, a simulation model combining the two types of modeling on a unified platform, enabling the investigation of impacts of management strategies on carbon sequestration and wood products. ITreeForeCast is a user-extendable framework that offers new opportunities to model, simulate, and visualize the dynamics of individual trees in a forest, simulate management strategies over time, and carbon uptake.

09 - BIOMASS FUELS↗
DOE OSTI2019

An integrated modeling and experimental approach to study hydrogen pickup mechanism in zirconium alloys

Hydrogen pick-up during corrosion of nuclear fuel cladding is a critical life-limiting degradation mechanism in Light Water Reactors. In this study, the oxidation kinetics and hydrogen pickup of a Zr-0.5Nb and an annealed Zr-1.0Nb alloys are being measured during corrosion in pure water autoclave (360 C, 18 MPa). Both the oxidation and hydriding kinetics are successfully reproduced by the Coupled Current Charge Compensation (C4) corrosion model, which now includes proton transport. The nanoscale porosity in the oxides are measured quantitatively by TEM. It is shown that a higher oxide porosity corresponds to a higher proton diffusivity predicted by the C4 model.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Development of an integrated model for energy systems planning and carbon dioxide mitigation under uncertainty – Tradeoffs between two-level decision makers

Highlights: • A bi-level model is developed for energy systems planning and carbon dioxide mitigation. • Tradeoffs between two-level decision-makers’ demands are quantified under uncertainty. • The energy and environmental impact of CO{sub 2} mitigation policy is analyzed for Beijing. • Results provide a range of decision alternatives between system optimality and reliability. A bi-level fuzzy programming (BFLP) method was developed for energy systems planning (ESP) and carbon dioxide (CO{sub 2}) mitigation under uncertainty. BFLP could handle fuzzy information and leader-follower problem in decision-making processes. It could also address the tradeoffs among different decision makers in two decision-making levels through prioritizing the most important goal. Then, a BFLP-ESP model was formulated for planning energy system of Beijing, in which the upper-level objective is to minimize CO{sub 2} emission and the lower-level objective is to minimize the system cost. Results provided a range of decision alternatives that corresponded to a tradeoff between system optimality and reliability under uncertainty. Compared to the single-level model with a target to minimize system cost, the amounts of pollutant/CO{sub 2} emissions from BFLP-ESP were reduced since the study system would prefer more clean energies (i.e. natural gas, LPG and electricity) to replace coal fuel. Decision alternatives from BFLP were more beneficial for supporting Beijing to adjust its energy mix and enact its emission-abatement policy. Results also revealed that the low-carbon policy for power plants (e.g., shutting down all coal-fired power plants) could lead to a potentially increment of imported energy for Beijing, which would increase the risk of energy shortage. The findings could help decision makers analyze the interactions between different stakeholders in ESP and provide useful information for policy design under uncertainty.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Integrated modeling methodology for ash agglomeration in poly-disperse fluidized beds using particle population framework

This article discusses a unique agglomeration modeling methodology developed based on binary collisions to combine the effects of heterogeneity in ash chemistry and granular physics. A simple population balance is defined to find changes in the particle size distribution (PSD) of a fluidized bed. Thermodynamic equilibrium calculations and a computational fluid dynamics (CFD) code, are used to obtain hydrodynamic parameters. A method to calculate and use a distribution of collision frequencies in fluidized beds, corresponding to a poly-disperse particle size distribution, was developed in order to incorporate the particle level heterogeneities. A distribution of collision frequencies obtained for poly-dispersed particles showed a three orders of magnitude higher collision frequency amongst the smaller particles than the coarser ones, at the initiation of agglomeration. Ash agglomeration occurred when the slag amount (binder) was less than 10 wt% at temperatures <850 °C for Pittsburgh No. 8 coal.

42 ENGINEERING↗
DOE OSTI2022

Integrated Modeling of U.S. Agricultural Soil Emissions of Reactive Nitrogen and Associated Impacts on Air Pollution, Health, and Climate

Agricultural soils are leading sources of reactive nitrogen (Nr) species including nitrogen oxides (NO x ), ammonia (NH 3 ), and nitrous oxide (N 2 O). Here, the propensity of NO x and NH 3 to generate ozone and fine particulate matter (PM) and associated impacts on health are highly variable, whereas the climate impacts of long-lived N 2 O are independent of emission timing and location. However, these impacts have rarely been compared on a spatially-resolved, monetized basis. In this study, we update the nitrogen scheme in an agroecosystem model to simulate the agricultural emissions of Nr from across the United States. We then apply a reduced-form air pollution health effects model to assess air quality impacts from NO x and NH 3 and a social cost of N 2 O to assess the climate impacts. Assuming an $\$$8.2 million Value of a Statistical Life (VSL) and a $\$$13,100/ton social cost of N 2 O, the air quality impacts are a factor of ~7 to 15 times as large as the climate impacts in heavily populated coastal regions, whereas the ratios are closer to 2.5 in sparsely populated regions. Our results show that air pollution, health, and climate should be considered jointly in future assessments of how farming practices affect Nr emissions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

An Integrative Model for Soil Biogeochemistry and Methane Processes: I. Model Structure and Sensitivity Analysis

Abstract Environmental changes are anticipated to generate substantial impacts on carbon cycling in peatlands, affecting terrestrial‐climate feedbacks. Understanding how peatland methane (CH 4 ) fluxes respond to these changing environments is critical for predicting the magnitude of feedbacks from peatlands to global climate change. To improve predictions of CH 4 fluxes in response to changes such as elevated atmospheric CO 2 concentrations and warming, it is essential for Earth system models to include increased realism to simulate CH 4 processes in a more mechanistic way. To address this need, we incorporated a new microbial‐functional group‐based CH 4 module into the Energy Exascale Earth System land model (ELM) and tested it with multiple observational data sets at an ombrotrophic peatland bog in northern Minnesota. The model is able to simulate observed land surface CH 4 fluxes and fundamental mechanisms contributing to these throughout the soil profile. The model reproduced the observed vertical distributions of dissolved organic carbon and acetate concentrations. The seasonality of acetoclastic and hydrogenotrophic methanogenesis—two key processes for CH 4 production—and CH 4 concentration along the soil profile were accurately simulated. Meanwhile, the model estimated that plant‐mediated transport, diffusion, and ebullition contributed to ∼23.5%, 15.0%, and 61.5% of CH 4 transport, respectively. A parameter sensitivity analysis showed that CH 4 substrate and CH 4 production were the most critical mechanisms regulating temporal patterns of surface CH 4 fluxes both under ambient conditions and warming treatments. This knowledge will be used to improve Earth system model predictions of these high‐carbon ecosystems from plot to regional scales.

58 GEOSCIENCES↗