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NASA NTRS2005

3 Lectures: "Lagrangian Models", "Numerical Transport Schemes", and "Chemical and Transport Models"

The topics for the three lectures for the Canadian Summer School are Lagrangian Models, numerical transport schemes, and chemical and transport models. In the first lecture I will explain the basic components of the Lagrangian model (a trajectory code and a photochemical code), the difficulties in using such a model (initialization) and show some applications in interpretation of aircraft and satellite data. If time permits I will show some results concerning inverse modeling which is being used to evaluate sources of tropospheric pollutants. In the second lecture I will discuss one of the core components of any grid point model, the numerical transport scheme. I will explain the basics of shock capturing schemes, and performance criteria. I will include an example of the importance of horizontal resolution to polar processes. We have learned from NASA's global modeling initiative that horizontal resolution matters for predictions of the future evolution of the ozone hole. The numerical scheme will be evaluated using performance metrics based on satellite observations of long-lived tracers. The final lecture will discuss the evolution of chemical transport models over the last decade. Some of the problems with assimilated winds will be demonstrated, using satellite data to evaluate the simulations.

Anne Douglass↗

DOE OSTI2020

MITNS: Multiple-Ion Transport Numerical Solver for magnetized plasmas

MITNS (Multiple-Ion Transport Numerical Solver) is a new numerical tool designed to perform 1D simulations of classical cross-field transport in magnetized plasmas. Furthermore, its detailed treatment of multi-species effects makes it a unique tool in the field. We describe the physical model it simulates, as well as its numerical implementation and performance.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Final report of activities for the LDRD-express project #223796 titled: “Fluid models of charged species transport: numerical methods with mathematically guaranteed properties”, PI: Ignacio Tomas, Co-PI: John Shadid

This report summarizes the findings and outcomes of the LDRD-express project with title “Fluid models of charged species transport: numerical methods with mathematically guaranteed properties”. The primary motivation of this project was the computational/mathematical exploration of the ideas advanced aiming to improve the state-of-the-art on numerical methods for the one-fluid Euler-Poisson models and gain some understanding on the Euler-Maxwell model. Euler-Poisson and Euler-Maxwell, by themselves are not the most technically relevant PDE plasma-models. However, both of them are elementary building blocks of PDE-models used in actual technical applications and include most (if not all) of their mathematical difficulties. Outside the classical ideal MHD models, rigorous mathematical and numerical understanding of one-fluid models is still a quite undeveloped research area, and the treatment/understanding of boundary conditions is minimal (borderline non-existent) at this point in time. This report focuses primarily on bulk-behaviour of Euler-Poisson’s model, touching boundary conditions only tangentially.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1984

A numerical transport scheme which avoids negative mixing ratios

A new scheme for numerically integrating the transport equation has been developed. This square root method avoids the problem of negative mixing ratios by using the square root of the concentration instead of the concentration itself as an advective time step. Conservation of total mass at every time step is achieved by extending the concept of quadratic conservation to the numerical time integration method. A few time schemes that fulfill the requirement of step-by-step quadratic conservation are described, the simplest of which is the modified Lax-Wendroff method.

Schneider, H.-R.↗

NASA NTRS2019

Air Pollution Inputs to the Mojave Desert By Fusing Surface Mobile and Airborne in Situ and Airborne and Satellite Remote Sensing: A Case Study of Interbasin Transport With Numerical Model Validation

Deserts are fragile and highly sensitive ecosystems that increasingly are affected by upwind urban areas and industrial activities. The Los Angeles Basin (LAB) contributes to poor air quality in downwind deserts including the Mojave Desert. Few studies have investigated potential air pollution inputs to the Mojave, whose fragile ecosystem includes endangered plant and animal species. Data were collected on 19 August 2015 by a mobile air quality laboratory, AMOG (AutoMObile trace Gas) Surveyor, that observed inputs can arise from the LAB as well as the San Joaquin Valley (SJV), California. The campaign used a strong methane (CH4) plume as a tracer for the downwind fate of emissions from Bakersfield area petroleum production and also measured ozone (O3). Additional in situ concurrent airborne GHG and O3 data were collected by AJAX - Alpha Jet Atmospheric eXperiment. Both AMOG and AJAX measure winds. Mojave Desert air quality was very poor (visibility ~4 km). Based on the winds, an additional source was inferred beyond the LAB and SJV Basins. Numerical transport modeling and analysis of aerosol lidar data collected the same day by the Cloud Profiling LiDAR onboard the Earth Research-2 stratospheric airplane demonstrated that fires in Northern California were responsible, with prevailing winds transporting air southwards along the eastern Sierra Nevada Range (Bishop Valley) to the Mojave. Whereas the southern and eastern Mojave are impacted by SJV and LAB outflow, the north Mojave generally avoids these inputs. This study shows it can be affected by even distant wildfires, which likely will increase in occurrence and intensity from climate change. Thus, regulatory efforts to reduce air quality impacts on the endangered Mojave ecosystem must include wildfires and also account for the significant differences between different regions of the Mojave. Currently, there is a paucity of studies, highlighting the critical need for field research.

Ira Leifer↗

DOE OSTI2025

Extending TOUGH + HYDRATE with a parallel particle transport simulator: numerical investigation of sand production during gas production from hydrate deposits

A new parallel code for simulating particle transport in porous media is integrated with the TOUGH + HYDRATE simulator to investigate sand production associated with gas production from unconsolidated gas hydrate-bearing sediments (HBS). Here, the parallel coupled simulator is named THMPT and uses the integral finite difference method to describe the Darcian and non-Darcian flow of fluids and heat transport, the finite element method to describe the associated geomechanical changes, and the discrete element method to track the trajectory of individual sand particles within the HBS. The THMPT simulator is written in Fortran, incorporates multiple optimized algorithms, and can comprehensively address the coupled flow, thermal, chemical, geomechanical, and particle transport processes that characterize the system behaviors during gas production from HBS. The simulator can capture all processes involved in sand particle transport in porous media, including sand detachment, collision, clogging (i.e., bridging), and migration. A benchmark case study of sand production in the course of depressurization-induced gas production from a representative HBS reveals various distinct microscopic particle migration mechanisms and the adverse impact of sand particle detachment, transport, and clogging. The numerical investigation also examines the effect of bottomhole pressure on mitigating sand production. The simulation results indicate that sand clogging near the wellbore significantly reduces permeability, decreasing gas production by at least 50%. Lastly, the efficiency of gravel packing in mitigating sand production is numerically evaluated, revealing that the structure of the porous media appears to profoundly influence the macroscopic motion behavior of sand particles and sand clogging characteristics.

discrete element method↗

DOE OSTI2023

Resolving experimental biases in the interpretation of diffusion experiments with a user-friendly numerical reactive transport approach

The reactive transport code CrunchClay was used to derive effective diffusion coefficients (D e ), clay porosities (ε), and adsorption distribution coefficients (K D ) from through-diffusion data while considering accurately the influence of unavoidable experimental biases on the estimation of these diffusion parameters. These effects include the presence of filters holding the solid sample in place, the variations in concentration gradients across the diffusion cell due to sampling events, the impact of tubing/dead volumes on the estimation of diffusive fluxes and sample porosity, and the effects of O-ring-filter setups on the delivery of solutions to the clay packing. Doing so, the direct modeling of the measurements of (radio)tracer concentrations in reservoirs is more accurate than that of data converted directly into diffusive fluxes. While the above-mentioned effects have already been described individually in the literature, a consistent modeling approach addressing all these issues at the same time has never been described nor made easily available to the community. A graphical user interface, CrunchEase, was created, which supports the user by automating the creation of input files, the running of simulations, and the extraction and comparison of data and simulation results. While a classical model considering an effective diffusion coefficient, a porosity and a solid/solution distribution coefficient (D e –ε–K D ) may be implemented in any reactive transport code, the development of CrunchEase makes it easy to apply by experimentalists without a background in reactive transport modeling. CrunchEase makes it also possible to transition more easily from a D e –ε–K D modeling approach to a state-of-the-art process-based understanding modeling approach using the full capabilities of CrunchClay, which include surface complexation modeling and a multi-porosity description of the clay packing with charged diffuse layers.

58 GEOSCIENCES↗

DOE OSTI2021

Single-layered organic photovoltaics with double cascading charge transport pathways: 18% efficiencies

The chemical structure of donors and acceptors limit the power conversion efficiencies achievable with active layers of binary donor-acceptor mixtures. Here, using quaternary blends, double cascading energy level alignment in bulk heterojunction organic photovoltaic active layers are realized, enabling efficient carrier splitting and transport. Numerous avenues to optimize light absorption, carrier transport, and charge-transfer state energy levels are opened by the chemical constitution of the components. Record-breaking PCEs of 18.07% are achieved where, by electronic structure and morphology optimization, simultaneous improvements of the open-circuit voltage, short-circuit current and fill factor occur. The donor and acceptor chemical structures afford control over electronic structure and charge-transfer state energy levels, enabling manipulation of hole-transfer rates, carrier transport, and non-radiative recombination losses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1988

Benchmark solutions for the galactic ion transport equations with spatial and energy coupling

In order to anticipate future space shielding requirements, NASA has initiated an effort to formulate computational methods to simulate radiation effects in space. As part of the program, numerical transport algorithms have been developed for the deterministic Boltzman equation describing galactic cosmic ray (GCR) interactions with matter. It thus becomes necessary to assess the accuracy of proposed deterministic algorithms. For this reason, analytical benchmark solutions to mathematically tractable galactic cosmic ray equations have recently been obtained. Even though these problems involve simplifying assumptions of the associated physics, they still contain the essential features of the basic transport processes. The solutions obtained are features of the basic transport processes. The solutions obtained are compared to results from numerical algorithms in order to ensure proper coding and to provide a measure of the accuracy of the numerical methods used in the algorithm. For the first time, mathematical methods have been applied to the galactic ion transport (GIT) equations in the straight ahead approximation with constant nuclear properties. The approach utilizes a Laplace transforms inversion yielding a closed form benchmark solution which is also computationally efficient.

Ganapol, Barry D.↗

DOE OSTI2021

Finite-difference multiple fluid solution for source-driven rotation in highly magnetized linear plasma device

The rotation profile of a magnetized plasma cylinder composed of multiple fluids is investigated analytically, expanding on previous results. The analytic steady-state solution is used as a benchmark for a time-dependent multiple-fluid finite-difference code, MITNS: Multiple-Ion Transport Numerical Solver. Magnetic field evolution is taken into account, both analytically and numerically. Its details are shown to be of importance when particles are allowed out of the domain. MITNS reproduces the asymptotic expansion results for a small parameter $δ<<<1$. For $\sqrt{m_elm_i} ~ δ << 1$ , a slightly different regime, dominated by viscosity-induced transport of ions, is found numerically and analytically. Finally, this verification supports the use of this code for more complex time-dependent calculations in the future. Additionally, we derive the angular velocity profile of each species due to radial particle and charge fluxes of various strengths.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2004

Comparisons of Observations with Results from 3D Simulations and Implications for Predictions of Ozone Recovery

Although chemistry and transport models (CTMs) include the same basic elements (photo- chemical mechanism and solver, photolysis scheme, meteorological fields, numerical transport scheme), they produce different results for the future recovery of stratospheric ozone as chlorofluorcarbons decrease. Three simulations will be contrasted: the Global Modeling Initiative (GMI) CTM driven by a single year\'s winds from a general circulation model; the GMI CTM driven by a single year\'s winds from a data assimilation system; the NASA GSFC CTM driven by a winds from a multi-year GCM simulation. CTM results for ozone and other constituents will be compared with each other and with observations from ground-based and satellite platforms to address the following: Does the simulated ozone tendency and its latitude, altitude and seasonal dependence match that derived from observations? Does the balance from analysis of observations? Does the balance among photochemical processes match that expected from observations? Can the differences in prediction for ozone recovery be anticipated from these comparisons?

Douglass, Anne R.↗

DOE OSTI2021

Transport Modeling of Kinetically Limited Microscale Extraction Systems: Droplet and Supported Liquid Membrane Separations

Microfluidic droplet extraction devices can be used to efficiently measure solute phase transfer kinetics in liquid–liquid extraction systems. In this work, a droplet extraction apparatus was constructed using off-the-shelf and custom 3D printed parts for less than 110 USD. The interfacial kinetics of the transfer of Pu(IV) between an aqueous nitric acid phase and a 5 v/v% tridodecylamine (TDA) in toluene phase were characterized by determining the extent of Pu(IV) transfer between phases at different flow rates. Forward interfacial rate constants calculated from this data using an analytical model are 5.6 × 10 –3 mm s –1 under extraction (aqueous-to-organic solute transfer) conditions and 3.3 × 10 –3 mm s –1 under stripping (organic-to-aqueous solute transfer) conditions. The analytical model is valid when the rate of solute transfer across the interface between the two liquid phases has pseudo-first-order reversible reaction kinetics and is slow relative to the rate of solute transport to the interface. The change in the outlet concentration with residence time determined using the analytical model was compared with the results of a numerical model accounting for advection/diffusion to the interface in addition to kinetically limited interfacial solute transfer. These calculations revealed that for systems with forward interfacial rate constants greater than approximately 10 –2 mm s –1 , the analytical model must be supplemented with a numerical transport model accounting for an additional advection/diffusion mass transfer resistance. This threshold corresponds to a Damköhler number of one. The measured interfacial kinetic rate constants for Pu(IV)/TDA were used in a supported liquid membrane (SLM) numerical model, which showed that the Pu(IV) phase transfer kinetics are fast enough for use in a practical separation.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2020

3D Printed Microfluidic Supported Liquid Membrane Module for Radionuclide Separations

Microfluidic supported liquid membrane extraction is a promising technique for microliter-scale radionuclide separations because it requires very small reagent volumes and combines extraction and stripping in a single unit operation. Flat sheet supported liquid membrane (FS-SLM) modules with 100, 200, 300, and 400 μm deep channels were fabricated at a cost of less than 5 USD in material using a commercially available resin three-dimensional (3D) printer. The performance of these modules was characterized by quantifying uranium transport across a 15 v/v% tributyl phosphate (TBP) liquid membrane at flow rates between 5 and 60 μL min –1 and developing a two-dimensional (2D) numerical transport model for the system. The extent of uranium extraction was found to increase with increasing residence time and decreasing channel depth, with quantitative extraction occurring at the slowest flow rates and shallowest channel depths. The numerical model agreed well with the experimental extraction results. Time-dependent calculations showed that the modules reach steady state in fewer than 9 min and that there is a considerable buildup of uranium in the membrane during that time.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

NASA NTRS1986

Derivation of photochemical information near 1 mbar from ozone and temperature data

An analysis procedure has been developed for derivation of information about the photochemical behavior of ozone near 1 mbar by explicitly accounting for the dynamical transport terms in the continuity equation for perturbations from the zonal mean. The procedure is shown to be valid using data from a numerical transport model and is then applied to LIMS ozone and temperature data, using geostrophic winds to estimate the transport terms. The data study is restricted to March at 2, 1, and 0.7 mbar. Because the temperature deviations are dynamically produced, large temperature deviations are associated with significant ozone transport terms. The anticorrelation between the deviations of ozone and temperature disappears when the transport terms are small. The derived photochemical information is compared to photochemical theory. Although there is overall agreement in the magnitude as well as the latitude, altitude, and time dependencies, discrepancies are suggested which may be related to the long-standing failure of photochemical models to calculate ozone accurately near 1 mbar. The theory suggests that the addition of Cl(x) to the stratosphere will affect the relationship of ozone and temperature at 2 and 1 mbar. Comparison of the photochemical information derived from future ozone and temperature measurements with the results of the present analysis should provide a critical test of the photochemical scheme thought to describe the behavior of odd chlorine in the stratosphere.

Douglass, Anne R.↗

NASA NTRS1993

Eddy transport of water vapor in the Martian atmosphere

Viking orbiter measurements of the Martian atmosphere suggest that the residual north polar water-ice cap is the primary source of atmospheric water vapor, which appears at successively lower northern latitudes as the summer season progresses. Zonally symmetric studies of water vapor transport indicate that the zonal mean meridional circulation is incapable of transporting from north polar regions to low latitudes the quantity of water vapor observed. This result has been interpreted as implying the presence of nonpolar sources of water. Another possibility is the ability of atmospheric wave motions, which are not accounted for in a zonally symmetric framework, to efficiently accomplish the transport from a north polar source to the entirety of the Northern Hemisphere. The ability or inability of the full range of atmospheric motions to accomplish this transport has important implications regarding the questions of water sources and sinks on Mars: if the full spectrum of atmospheric motions proves to be incapable of accomplishing the transport, it strengthens arguments in favor of additional water sources. Preliminary results from a three dimensional atmospheric dynamical/water vapor transport numerical model are presented. The model accounts for the physics of a subliming water-ice cap, but does not yet incorporate recondensation of this sublimed water. Transport of vapor away from this water-ice cap in this three dimensional framework is compared with previously obtained zonally symmetric (two dimensional) results to quantify effects of water vapor transport by atmospheric eddies.

Murphy, J. R.↗

NASA NTRS1999

Selecting Meteorological Input for the Global Modeling Initiative Assessments

The Global Modeling Initiative (GMI) science team has developed a three dimensional chemistry and transport model (CTM) to evaluate the impact of the exhaust of supersonic aircraft on the stratosphere. An important goal of the GMI is to test modules for numerical transport, photochemical integration, and model dynamics within a common framework. This work is focussed on the dependence of the overall assessment on the wind and temperature fields used by the CTM. Three meteorological data sets for the stratosphere were available to GMI: the National Center for Atmospheric Research Community Climate Model (CCM2), the Goddard Earth Observing System Data Assimilation System (GEOS-DAS), and the Goddard Institute for Space Studies general circulation model (GISS-2'). Objective criteria were established by the GMI team to evaluate which of these three data sets provided the best representation of trace gases in the stratosphere today. Tracer experiments were devised to test various aspects of model transport. Stratospheric measurements of long-lived trace gases were selected as a test of the CTM transport. This presentation describes the criteria used in grading the meteorological fields and the resulting choice of wind fields to be used in the GMI assessment. This type of objective model evaluation will lead to a higher level of confidence in these assessments. We suggest that the diagnostic tests shown here be used to augment traditional general circulation model evaluation methods.

Strahan, Susan↗

NASA NTRS1998

Choosing Meteorological Input for the Global Modeling Initiative Assessment of High Speed Aircraft

The Global Modeling Initiative (GMI) science team is developing a three dimensional chemistry and transport model (CTM) to be used in assessment of the atmospheric effects of aviation. Requirements are that this model be documented, be validated against observations, use a realistic atmospheric circulation, and contain numerical transport and photochemical modules representing atmospheric processes. The model must also retain computational efficiency to be tractable to use for multiple scenarios and sensitivity studies. To meet these requirements, a facility model concept was developed in which the different components of the CTM are evaluated separately. The first use of the GMI model will be to evaluate the impact of the exhaust of supersonic aircraft on the stratosphere. The assessment calculations will depend strongly on the wind and temperature fields used by the CTM. Three meteorological data sets for the stratosphere are available to GMI: the National Center for Atmospheric Research Community Climate Model (CCM2), the Goddard Earth Observing System Data Assimilation System (GEOS DAS), and the Goddard Institute for Space Studies general circulation model (GISS). Objective criteria were established by the GMI team to identify the data set which provides the best representation of the stratosphere. Simulations of gases with simple chemical control were chosen to test various aspects of model transport. The three meteorological data sets were evaluated and graded based on their ability to simulate these aspects of stratospheric measurements. This paper describes the criteria used in grading the meteorological fields. The meteorological data set which has the highest score and therefore was selected for GMI is CCM2. This type of objective model evaluation establishes a physical basis for interpretation of differences between models and observations. Further, the method provides a quantitative basis for defining model errors, for discriminating between different models, and for ready re-evaluation of improved models. These in turn will lead to a higher level of confidence in assessment calculations.

Douglas, A. R.↗

NASA NTRS1999

Choosing Meteorological Input for the Global Modeling Initiative Assessment of High Speed Aircraft

The Global Modeling Initiative (GMI) science team is developing a three dimensional chemistry and transport model (CTM) to be used in assessment of the atmospheric effects of aviation. Requirements are that this model be documented be validated against observations, use a realistic atmospheric circulation, and contain numerical transport and photochemical modules representing atmospheric processes. The model must also retain computational efficiency to be tractable to use for multiple scenarios and sensitivity studies. To meet these requirements, a facility model concept was developed in which the different components of the CTM are evaluated separately. The first use of the GMI model will be to evaluate the impact of the exhaust of supersonic aircraft on the stratosphere. The assessment calculations will depend strongly on the wind and temperature fields used by the CTM. Three meteorological data sets for the stratosphere are available to GMI: the National Center for Atmospheric Research Community Climate Model (CCM2), the Goddard Earth Observing System Data Assimilation System (GEOS DAS), and the Goddard Institute for Space Studies general circulation model (GISS). Objective criteria were established by the GMI team to identify the data set which provides the best representation of the stratosphere. Simulations of gases with simple chemical control were chosen to test various aspects of model transport. The three meteorological data sets were evaluated and graded based on their ability to simulate these aspects of stratospheric measurements. This paper describes the criteria used in grading the meteorological fields. The meteorological data set which has the highest score and therefore was selected for GMI is CCM2. This type of objective model evaluation establishes a physical basis for interpretation of differences between models and observations. Further, the method provides a quantitative basis for defining model errors, for discriminating between different models, and for ready re-evaluation of improved models. These in turn will lead to a higher level of confidence in assessment calculations.

Douglass, A. R.↗