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DOE OSTI2022

gdess: A framework for evaluating simulated atmospheric CO 2 in Earth System Models

Atmospheric carbon dioxide (CO 2 ) plays a key role in the global carbon cycle and global warming. Climate-carbon feedbacks are often studied and estimated using Earth System Models (ESMs), which couple together multiple model components—including the atmosphere, ocean, terrestrial biosphere, and cryosphere—to jointly simulate mass and energy exchanges within and between these components. Despite tremendous advances, model intercomparisons and benchmarking are aspects of ESMs that warrant further improvement (Fer et al., 2021; Smith et al., 2014). Such benchmarking is critical because comparing the value of state variables in these simulations against observed values provides evidence for appropriately refining model components; moreover, researchers can learn much about Earth system dynamics in the process (Randall et al., 2019). We introduce `gdess` (a.k.a., Greenhouse gas Diagnostics for Earth System Simulations), which parses observational datasets and ESM simulation output, combines them to be in a consistent structure, computes statistical metrics, and generates diagnostic visualizations. In its current incarnation, `gdess` facilitates evaluating a model's ability to reproduce observed temporal and spatial variations of atmospheric CO 2 . The diagnostics implemented modularly in `gdess` support more rapid assessment and improvement of model-simulated global CO 2 sources and sinks associated with land and ocean ecosystem processes. We intend for this set of automated diagnostics to form an extensible, open source framework for future comparisons of simulated and observed concentrations of various greenhouse gases across Earth system models.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Nonnegative tensor factorization for contaminant source identification

Unsupervised Machine Learning (ML) is becoming increasingly popular for solving various types of data analytics problems including feature extraction, blind source separation, exploratory analyses, model diagnostics, etc. In this work, we have developed a new unsupervised ML method based on Nonnegative Tensor Factorization (NTF) for identification of the original groundwater types (including contaminant sources) present in geochemical mixtures observed in an aquifer. Frequently, groundwater types with different geochemical signatures are related to different background and/or contamination sources. The characterization of groundwater mixing processes is a challenging but very important task critical for any environmental management project aiming to characterize the fate and transport of contaminants in the subsurface and perform contaminant remediation. This task typically requires solving complex inverse models representing groundwater flow and geochemical transport in the aquifer, where the inverse analysis accounts for available site data. Usually, the model is calibrated against the available data characterizing the spatial and temporal distribution of the observed geochemical types. Numerous different geochemical constituents and processes may need to be simulated in these models which further complicates the analyses. Additionally, the application of inverse methods may introduce biases in the analyses through the assumptions made in the model development process. Here, we substitute the model inversion with unsupervised ML analysis. The ML analysis does not make any assumptions about underlying physical and geochemical processes occurring in the aquifer. Our ML methodology, called NTFk, is capable of identifying (1) the unknown number of groundwater types (contaminant sources) present in the aquifer, (2) the original geochemical concentrations (signatures) of these groundwater types and (3) spatial and temporal dynamics in the mixing of these groundwater types. These results are obtained only from the measured geochemical data without any additional site information. In general, the NTFk methodology allows for interpretation of large high-dimensional datasets representing diverse spatial and temporal components such as state variables and velocities. NTFk has been tested on synthetic and real-world site three-dimensional datasets. Finally, the NTFk algorithm is designed to work with geochemical data represented in the form of concentrations, ratios (of two constituents; for example, isotope ratios), and delta notations (standard normalized stable isotope ratios).

58 GEOSCIENCES↗

DOE OSTI2020

On the advantages of exploiting memory in Markov state models for biomolecular dynamics

Biomolecular dynamics play an important role in numerous biological processes. Markov State Models (MSMs) provide a powerful approach to study these dynamic processes by predicting long time scale dynamics based on many short molecular dynamics (MD) simulations. In an MSM, protein dynamics are modeled as a kinetic process consisting of a series of Markovian transitions between different conformational states at discrete time intervals (called “lag time”). To achieve this, a master equation must be constructed with a sufficiently long lag time to allow interstate transitions to become truly Markovian. This imposes a major challenge for MSM studies of proteins since the lag time is bound by the length of relatively short MD simulations available to estimate the frequency of transitions. Here, we show how one can employ the generalized master equation formalism to obtain an exact description of protein conformational dynamics both at short and long time scales without the time resolution restrictions imposed by the MSM lag time. Using a simple kinetic model, alanine dipeptide, and WW domain, we demonstrate that it is possible to construct these quasi-Markov State Models (qMSMs) using MD simulations that are 5–10 times shorter than those required by MSMs. These qMSMs only contain a handful of metastable states and, thus, can greatly facilitate the interpretation of mechanisms associated with protein dynamics. A qMSM opens the door to the study of conformational changes of complex biomolecules where a Markovian model with a few states is often difficult to construct due to the limited length of available MD simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Leveraging machine learning to improve understanding and predictability of weather/climate extremes and the resilience of human systems

Focal Area(s): Developing hybrid models for predicting weather/climate extremes at the intersection of the urban environment (focal area #2). Science Challenge: Limited by many sources of uncertainty, numerical models are unable to accurately simulate weather and climate processes and this problem is particularly acute for modeling extreme events, including hurricanes. Moreover, computational limits within these numerical models bound our ability to develop large ensembles to explore this uncertainty and the implications relative to characterization of risk and resilience within the human systems that are impacted by changes in extremes.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2014

Development of a Water Recovery System Resource Tracking Model

A simulation model has been developed to track water resources in an exploration vehicle using regenerative life support (RLS) systems. The model integrates the functions of all the vehicle components that affect the processing and recovery of water during simulated missions. The approach used in developing the model results in the RTM being a part of of a complete vehicle simulation that can be used in real time mission studies. Performance data for the variety of components in the RTM is focused on water processing and has been defined based on the most recent information available for the technology of the component. This paper will describe the process of defining the RLS system to be modeled and then the way the modeling environment was selected and how the model has been implemented. Results showing how the variety of RLS components exchange water are provided in a set of test cases.

Chambliss, Joe↗

NASA NTRS2018

Application of PoF Based Virtual Qualification Methods for Reliability Assessment of Mission Critical PCBs

Reliability is the ability of a product to perform the function for which it was intended for a specified period of time (or cycles) for a given set of life cycle conditions. In today's compressed mission development cycles where designing, building and testing the physical models has to occur in a matter of months not years, Projects don't have the luxury of iteratively building and testing those models. Physics of failure (PoF) is an engineering-based approach to reliability that begins with an understanding of materials, processes, physical interactions, degradation and failure mechanisms, as well as identifying failure models. The PoF approach uses modeling and simulation to qualify a design and manufacturing process, with the ultimate intent of eliminating failures early in the design process by addressing the root cause. The physics-of-failure analysis proactively incorporates reliability into the design process by establishing a scientific basis for evaluating new materials, structures and technologies. Virtual physics-of-failure modeling allows engineers to determine if new technological node can be added to an existing system. This presentation will illustrate an application of a PoF based tool during the initial phases of a printed circuit board assembly development and how the NASA GSFC team was able to dynamically study the effects of electronics parts and printed circuit board material configuration changes under simulated thermal and vibrational stresses

Electronics packaging↗

NASA NTRS2018

Application of PoF Based Virtual Qualification Methods for Reliability Assessment of Mission Critical PCBs

Physics of Failure↗

NASA NTRS2003

Simulation of the Onset of the Southeast Asian Monsoon During 1997 and 1998: The Impact of Surface Processes

The onset of the southeast Asian monsoon during 1997 and 1998 was simulated with a coupled mesoscale atmospheric model (MM5) and a detailed land surface model. The rainfall results from the simulations were compared with observed satellite data fiom the TRMM (Tropical Rainfall Measuring Mission) TMI (TRMM Microwave Imager) and GPCP (Global Precipitation Climatology Project). The simulation with the land surface model captured basic signatures of the monsoon onset processes and associated rainfall statistics. The sensitivity tests indicated that land surface processes had a greater impact on the simulated rainfall results than that of a small sea surface temperature change during the onset period. In both the 1997 and 1998 cases, the simulations were significantly improved by including the land surface processes. The results indicated that land surface processes played an important role in modifying the low-level wind field over two major branches of the circulation; the southwest low-level flow over the Indo- China peninsula and the northern cold front intrusion from southern China. The surface sensible and latent heat exchange between the land and atmosphere modified the lowlevel temperature distribution and gradient, and therefore the low-level. The more realistic forcing of the sensible and latent heat from the detailed land surface model improved the monsoon rainfall and associated wind simulation.

Wang, Yansen↗

DOE OSTI2019

Multiscale model based design of an energy–intensified novel adsorptive reactor process for the water gas shift reaction

In this work, an adsorptive reactor (AR) process is considered that can energetically intensify the water gas shift reaction (WGSR). To best understand AR process behavior, a multiscale, dynamic, process model is developed. This multiscale model enables the quantification of catalyst and adsorbent effectiveness factors within the reactor environment, obliviating the commonly employed assumption that these factors are constant. Simulations of the AR's alternating adsorption-reaction/desorption operation, using the proposed model, illustrate rapid convergence to a long-term periodic solution. The obtained simulation results quantify the influence of key operating conditions and design parameters (e.g., reactor temperature/pressure, W cat /F CO , W ad /F CO , F H2O /F CO ratios, and pellet size) on the AR's behavior. Finally, they also demonstrate, for pellet diameters used at the industrial scale, significant temporal and axial variation of the catalyst/adsorbent pellet effectiveness factors. Finally, the energetic intensification benefits of the proposed AR process over conventional WGSR packed-bed reactors are quantified.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Diagnostic and model dependent uncertainty of simulated Tibetan permafrost area

We perform a land-surface model intercomparison to investigate how the simulation of permafrost area on the Tibetan Plateau (TP) varies among six modern stand-alone land-surface models (CLM4.5, CoLM, ISBA, JULES, LPJ-GUESS, UVic). Here, we also examine the variability in simulated permafrost area and distribution introduced by five different methods of diagnosing permafrost (from modeled monthly ground temperature, mean annual ground and air temperatures, air and surface frost indexes). There is good agreement (99 to 135 × 10 4 km 2 ) between the two diagnostic methods based on air temperature which are also consistent with the observation-based estimate of actual permafrost area (101 ×10 4 km 2 ). However the uncertainty (1 to 128 × 10 4 km 2 ) using the three methods that require simulation of ground temperature is much greater. Moreover simulated permafrost distribution on the TP is generally only fair to poor for these three methods (diagnosis of permafrost from monthly, and mean annual ground temperature, and surface frost index), while permafrost distribution using air-temperature-based methods is generally good. Model evaluation at field sites highlights specific problems in process simulations likely related to soil texture specification, vegetation types and snow cover. Models are particularly poor at simulating permafrost distribution using the definition that soil temperature remains at or below 0°C for 24 consecutive months, which requires reliable simulation of both mean annual ground temperatures and seasonal cycle, and hence is relatively demanding. Although models can produce better permafrost maps using mean annual ground temperature and surface frost index, analysis of simulated soil temperature profiles reveals substantial biases. The current generation of land-surface models need to reduce biases in simulated soil temperature profiles before reliable contemporary permafrost maps and predictions of changes in future permafrost distribution can be made for the Tibetan Plateau.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Evaluating Interconnection Queue Impacts Using Hosting Capacity Analysis

The interconnection queue has been identified as a bottleneck in the efforts to shift the nations generation resources towards renewable sources and meet various state and federal goals. Efforts such as the interconnection innovation e-Xchange (i2X) are therefore trying to come up with ways in which the queue could be altered to make interconnection faster, cheaper, and fairer. This paper proposes using hosting capacity analysis methods to simulate the evolution of a power system as new resources are added. Modeling the interconnection process in this way enables simulation based study of various policy decisions for queue management and cost allocation. Sample results are presented to illustrate how some queue modifications might play out both in distribution and transmission systems.

Distributed Energy Resources, Interconnection↗

DOE OSTI2023

Development of Building Design Optimization Methodology: Residential Building Applications

Building design optimization is a highly complex problem, requiring long computational running processes because of the many options that exist when a building is being designed. This paper introduces an integrated approach through which to perform this optimization within an acceptable time frame. The approach includes the methods of variable selection, model simplification, and a sequential optimization process. Using singular value decomposition, a large number of design variables is reduced to a smaller subset that can be solved more quickly through the optimization algorithm. To expedite the variable selection process, a modeling approach that quickly simulates annual energy consumption was developed to replace full annual energy simulations. The developed methodology was applied to two residential buildings in the US, and the results are discussed herein. To assess the accuracy of the integrated optimization methodology, the optimized life cycle costs are compaa variables demonstrating the strongest contributions in the optimization study were identified. The proposed methodology significantly shortened the time requirements for the optimization processes of the two case studies by 74% and 84%; the optimized life cycle costs were within 0.05% and 0.06%, respectively, of the optimum point.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1996

Effects of Material Degradation on the Structural Integrity of Composite Materials: Experimental Investigation and Modeling of High Temperature Degradation Mechanisms

It has previously been demonstrated that simple coupled reaction-diffusion models can approximate the aging behavior of PMR-15 resin subjected to different oxidative environments. Based on empirically observed phenomena, a model coupling chemical reactions, both thermal and oxidative, with diffusion of oxygen into the material bulk should allow simulation of the aging process. Through preliminary modeling techniques such as this it has become apparent that accurate analytical models cannot be created until the phenomena which cause the aging of these materials are quantified. An experimental program is currently underway to quantify all of the reaction/diffusion related mechanisms involved. The following contains a summary of the experimental data which has been collected through thermogravimetric analyses of neat PMR-15 resin, along with analytical predictions from models based on the empirical data. Thermogravimetric analyses were carried out in a number of different environments - nitrogen, air and oxygen. The nitrogen provides data for the purely thermal degradation mechanisms while those in air provide data for the coupled oxidative-thermal process. The intent here is to effectively subtract the nitrogen atmosphere data (assumed to represent only thermal reactions) from the air and oxygen atmosphere data to back-figure the purely oxidative reactions. Once purely oxidative (concentration dependent) reactions have been quantified it should then be possible to quantify the diffusion of oxygen into the material bulk.

Cunningham, Ronan A.↗

NASA NTRS2004

Simulation of the Onset of the Southeast Asian Monsoon During 1997 and 1998: The Impact of Surface Processes

The onset of the southeast Asian monsoon during 1997 and 1998 was simulated with a coupled mesoscale atmospheric model (MM5) and a detailed land surface model. The rainfall results from the simulations were compared with observed satellite data from the TRMM (Tropical Rainfall Measuring Mission) TMI (TRMM Microwave Imager) and GPCP (Global Precipitation Climatology Project). The simulation with the land surface model captured basic signatures of the monsoon onset processes and associated rainfall statistics. The sensitivity tests indicated that land surface processes had a greater impact on the simulated rainfall results than that of a small sea surface temperature change during the onset period. In both the 1997 and 1998 cases, the simulations were significantly improved by including the land surface processes. The results indicated that land surface processes played an important role in modifying the low-level wind field over two major branches of the circulation; the southwest low-level flow over the Indo-China peninsula and the northern cold front intrusion from southern China. The surface sensible and latent heat exchange between the land and atmosphere modified the low-level temperature distribution and gradient, and therefore the low-level. The more realistic forcing of the sensible and latent heat from the detailed land surface model improved the monsoon rainfall and associated wind simulation. The model results will be compared to the simulation of the 6-7 May 2000 Missouri flash flood event. In addition, the impact of model initialization and land surface treatment on timing, intensity, and location of extreme precipitation will be examined.

Tao, W.-K.↗

NASA NTRS2004

Simulation of the Onset of the Southeast Asian Monsoon during 1997 and 1998: The Impact of Surface Processes

The onset of the southeast Asian monsoon during 1997 and 1998 was simulated with a coupled mesoscale atmospheric model (MM5) and a detailed land surface model. The rainfall results from the simulations were compared with observed satellite data from the TRMM (Tropical Rainfall Measuring Mission) TMI (TRMM Microwave Imager) and GPCP (Global Precipitation Climatology Project). The simulation with the land surface model captured basic signatures of the monsoon onset processes and associated rainfall statistics. The sensitivity tests indicated that land surface processes had a greater impact on the simulated rainfall results than that of a small sea surface temperature change during the onset period. In both the 1997 and 1998 cases, the simulations were significantly improved by including the land surface processes. The results indicated that land surface processes played an important role in modifying the low-level wind field over two major branches of the circulation; the southwest low-level flow over the Indo-China peninsula and the northern cold front intrusion from southern China. The surface sensible and latent heat exchange between the land and atmosphere modified the low-level temperature distribution and gradient, and therefore the low-level. The more realistic forcing of the sensible and latent heat from the detailed land surface model improved the monsoon rainfall and associated wind simulation. The model results will be compared to the simulation of the 6-7 May 2000 Missouri flash flood event. In addition, the impact of model initialization and land surface treatment on timing, intensity, and location of extreme precipitation will be examined.

Tao, W.-K.↗

DOE OSTI2021

SWAT model application for evaluating agricultural conservation practice effectiveness in reducing phosphorous loss from the Western Lake Erie Basin

Lake Erie is threatened by eutrophication and harmful algal blooms due to excess nutrient loading from agricultural sources. Agricultural conservation practices (ACPs) have been developed and implemented to reduce nutrient losses but estimating ACP effectiveness is challenging. The Soil and Water Assessment Tool (SWAT) has been used to investigate ACP effectiveness for water quality improvement. Many SWAT applications have been developed by different investigators to evaluate ACP effectiveness for reducing nutrient, particularly phosphorus (P), loading in the agriculturally-dominated Western Lake Erie Basin (WLEB). Our objective is to establish what has been achieved by past modeling research and make suggestions for future applications and improvements. We synthesized the findings of 28 SWAT modeling studies within the WLEB. Models generally performed satisfactorily against accepted criteria for streamflow and sediment, but performance for P loads, like soluble reactive P, was mostly “unsatisfactory”. The “unsatisfactory” performance maybe due to imperfections and idealizations in model formulations and/or parameterization. Thus, simulations of P transport and transformation processes need improvement. In addition, model parameter selection is the key part of model set-up. Most SWAT modeling studies used default values during initial set-up, then performed calibration and validation. It was found that the calibrated P related parameter values varied widely across different studies, even within the same watershed with some values unrealistic for the study areas. The phenomena of different combinations of model parameters producing similar outputs indicates equifinality. Equifinality in the baseline model may impact results when ACPs are incorporated. Furthermore, the unrealistic values used in ACP assessment undermine the credibility of ACP effectiveness. Future model applications should try to re-examine the calibrated P parameters and make sure they are realistic for the study area as well as reduce equifinality by constraining the model with characterization of watershed conditions, better understanding of hydrologic processes, and parameter values based on real-world observations. As a result, future model applications should focus on improving P transport and transformation processes, using measured watershed characteristics for parameterization, and improving reflections of climate change, which could result in more accurate assessments of ACP effectiveness to meet targeted goals.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1991

Software reliability report

There are many software reliability models which try to predict future performance of software based on data generated by the debugging process. Unfortunately, the models appear to be unable to account for the random nature of the data. If the same code is debugged multiple times and one of the models is used to make predictions, intolerable variance is observed in the resulting reliability predictions. It is believed that data replication can remove this variance in lab type situations and that it is less than scientific to talk about validating a software reliability model without considering replication. It is also believed that data replication may prove to be cost effective in the real world, thus the research centered on verification of the need for replication and on methodologies for generating replicated data in a cost effective manner. The context of the debugging graph was pursued by simulation and experimentation. Simulation was done for the Basic model and the Log-Poisson model. Reasonable values of the parameters were assigned and used to generate simulated data which is then processed by the models in order to determine limitations on their accuracy. These experiments exploit the existing software and program specimens which are in AIR-LAB to measure the performance of reliability models.

Wilson, Larry↗

DOE OSTI2021

An Open-Source Virtual Testbed for a Real Net-Zero Energy Community

Net zero energy communities (NZECs) are critical to ensure sustainability and resilience of modernized power systems. System modeling helps overcome technical challenges in designing and operating NZECs. In this paper, we present the modeling work based on a real NZEC. Two sets of models are developed: higher-fidelity physics-based models considering the interaction between subsystems of the studied NZEC and capturing fast-dynamics; and lower-fidelity data-driven models requiring less resource to establish and/or run. All models are validated against measurements from this real NZEC. In addition, we create a simulation framework which streamlines the processes for simulation and thus allows using developed models to form a virtual testbed. To demonstrate the usage of the virtual testbed, a case study is conducted where a building-to-grid integration control is evaluated via simulation. The evaluation results suggest that the tested control significantly smooths the power draw of the studied community and doesn’t sacrifice the thermal comfort to a great extent.

Huang, Sen↗