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All sources NASA NTRS DOE OSTI

DOE OSTI2023

The Quantum Alternating Operator Ansatz for Satisfiability Problems

Here, we comparatively study, through large-scale numerical simulation, the performance across a large set of Quantum Alternating Operator Ansatz (QAOA) implementations for finding approximate and optimum solutions to unconstrained combinatorial optimization problems. Our survey includes over 100 different mixing unitaries, and we combine each mixer with both the standard phase separator unitary representing the objective function and a thresholded version. Our numerical tests for randomly chosen instances of the unconstrained optimization problems Max 2-SAT and Max 3-SAT reveal that the traditional transverse-field mixer with the standard phase separator performs best for problem sizes of 8 through 14 variables, while the recently introduced Grover mixer with thresholding wins at problems of size 6. This result (i) corrects earlier work suggesting that the Grover mixer is a superior mixer based only on results from problems of size 6, thus illustrating the need to push numerical simulation to larger problem sizes to more accurately predict performance; and (ii) it suggests that more complicated mixers and phase separators may not improve QAOA performance.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Application of Machine Learning to Assist a Moisture Durability Tool

The design of moisture-durable building enclosures is complicated by the number of materials, exposure conditions, and performance requirements. Hygrothermal simulations are used to assess moisture durability, but these require in-depth knowledge to be properly implemented. Machine learning (ML) offers the opportunity to simplify the design process by eliminating the need to carry out hygrothermal simulations. ML was used to assess the moisture durability of a building enclosure design and simplify the design process. This work used ML to predict the mold index and maximum moisture content of layers in typical residential wall constructions. Results show that ML, within the constraints of the construction, including exposure conditions, does an excellent job in predicting performance compared to hygrothermal simulations with a coefficient of determination, R2, over 0.90. Furthermore, the results indicate that the material properties of the vapor barrier and continuous insulation layer are strongly correlated to performance.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Pressure-Gradient-Based RANS Model for Predicting Separation in Transitional and Turbulent Flows

Predicting flow separation poses a significant challenge for RANS models, particularly in transitional flows over airfoils. We propose a novel improvement to RANS models to predict incipient separation in both transitional and fully turbulent flows. Our approach modifies the eddy viscosity model in regions indicated by a pressure-gradient criterion that accounts for intermittency - determining whether the boundary layer is laminar or turbulent. This model demonstrates robust generalization across various airfoil shapes and Reynolds numbers. Applied to the NREL Phase VI wind turbine rotor, our model shows improved aerodynamic performance predictions compared to the baseline RANS model.

k-omega SST↗

DOE OSTI2025

Optimizing flow condensation models for next-generation refrigerants in axial micro-fin aluminum tubes

To support the transition to next-generation refrigerants, accurate modelling of heat transfer and pressure drop is essential for designing efficient heat exchangers. Current models, largely based on traditional refrigerants and unexpanded micro-fin tubes, may not reliably predict performance for new refrigerants and expanded micro-fin geometries. This study evaluates four condensation models using experimental data for six A2L refrigerants: R-32, R-454B, R-454C, R-455A, R-1234yf, and R-1234ze(E). For heat transfer models, the Han and Lee (2005) model initially yields the best accuracy (mean absolute Deviation, MAD = 22.1%). To further improve predictions, a correction factor reduces the Cavallini et al. (2009) model’s MAD from 68.2% to 15.4%, while optimization of the Kedzierski and Goncalves (1997) model achieves a MAD of 13.1%. For pressure drop, the Cavallini et al. (1997) model proves most accurate (MAD = 6.4%), with the simpler Haraguchi et al. (1993) model also effective (MAD = 9.4%). Keywords: Flow condensation models, heat transfer coefficient, frictional pressure drop, next-generation refrigerants, aluminum micro-fin tubes

Hu, Yifeng [ORNL] (ORCID:0000000242875185)↗

DOE OSTI2020

Improving five-year survival prediction via multitask learning across HPV-related cancers

Oncology is a highly siloed field of research in which sub-disciplinary specialization has limited the amount of information shared between researchers of distinct cancer types. This can be attributed to legitimate differences in the physiology and carcinogenesis of cancers affecting distinct anatomical sites. However, underlying processes that are shared across seemingly disparate cancers probably affect prognosis. The objective of the current study is to investigate whether multitask learning improves 5-year survival cancer patient survival prediction by leveraging information across anatomically distinct HPV related cancers. Furthermore, data were obtained from the Surveillance, Epidemiology, and End Results (SEER) program database. The study cohort consisted of 29,768 primary cancer cases diagnosed in the United States between 2004 and 2015. Ten different cancer diagnoses were selected, all with a known association with HPV risk. In the analysis, the cancer diagnoses were categorized into three distinct topography groups of varying specificity. The most specific topography grouping consisted of 10 original cancer diagnoses differentiated by the first two digits of the ICD-O-3 topography code. The second topography grouping consisted of cancer diagnoses categorized into six distinct organ groups. Finally, the third topography grouping consisted of just two groups, head-neck cancers and ano-genital cancers. The tasks were to predict 5-year survival for patients within the different topography groups using 14 predictive features which were selected among descriptive variables available in the SEER database. The information from the predictive features was shared between tasks in three different ways, resulting in three distinct predictive models: 1) Information was not shared between patients assigned to different tasks (single task learning); 2) Information was shared between all patients, regardless of task (pooled model); 3) Only relevant information was shared between patients grouped to different tasks (multitask learning). Prediction performance was evaluated with Brier scores. All three models were evaluated against one another on each of the three distinct topography-defined tasks. The results showed that multitask classifiers achieved relative improvement for the majority of the scenarios studied compared to single task learning and pooled baseline methods. In this study, we have demonstrated that sharing information among anatomically distinct cancer types can lead to improved predictive survival models.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

The Evaluation of Machine Learning Techniques for Isotope Identification Contextualized by Training and Testing Spectral Similarity

Precise gamma-ray spectral analysis is crucial in high-stakes applications, such as nuclear security. Research efforts toward implementing machine learning (ML) approaches for accurate analysis are limited by the resemblance of the training data to the testing scenarios. The underlying spectral shape of synthetic data may not perfectly reflect measured configurations, and measurement campaigns may be limited by resource constraints. Consequently, ML algorithms for isotope identification must maintain accurate classification performance under domain shifts between the training and testing data. To this end, four different classifiers (Ridge, Random Forest, Extreme Gradient Boosting, and Multilayer Perceptron) were trained on the same dataset and evaluated on twelve other datasets with varying standoff distances, shielding, and background configurations. A tailored statistical approach was introduced to quantify the similarity between the training and testing configurations, which was then related to the predictive performance. Wilcoxon signed-rank tests revealed that the OVR-wrapped XGB significantly outperformed the other algorithms, with confidence levels of 99.0% or above for the 133Ba, 60Co, 137Cs, and 152Eu sources. The findings from this work are significant as they outline techniques to promote the development of robust ML-based approaches for isotope identification.

domain adaptation↗

DOE OSTI2024

Invariant Features for Accurate Predictions of Quantum Chemical UV-vis Spectra of Organic Molecules

Including invariance of global properties of a phys-ical system as an intrinsic feature in graph neural networks (GNNs) enhances the model's robustness and generalizability and reduces the amount of training data required to obtain a desired accuracy for predictions of these properties. Existing open source GNN libraries construct invariant features only for specific GNN architectures. This precludes the generalization of invariant features to arbitrary message passing neural network (MPNN) layers which, in turn, precludes the use of these libraries for new, user-specified predictive tasks. To address this limitation, we implement invariant MPNNs into the flexible and scalable HydraGNN architecture. HydraGNN enables a seamless switch between various MPNNs in a unified layer sequence and allows for a fair comparison between the predictive performance of different MPNNs. We trained this enhanced HydraGNN archi-tecture on the ultraviolet-visible (UV-vis) spectrum of GDB-9 molecules, a feature that describes the molecule's electronic exci-tation modes, computed with time-dependent density functional tight binding (TD-DFTB) and available open source through the GDB-9-Ex dataset. We assess the robustness (i.e., accuracy and generalizability) of the predictions obtained using different invariant MPNNs with respect to different values of the full width at half maximum (FWHM) for the Gaussian smearing of the theoretical peaks. Our numerical results show that incorporating invariance in the HydraGNN architecture significantly enhances both accuracy and generalizability in predicting UV-vis spectra of organic molecules.

Baker, Justin↗

DOE OSTI2021

Preparing an Incompressible-Flow Fluid Dynamics Code for Exascale-Class Wind Energy Simulations

The U.S. Department of Energy has identified exascale-class wind farm simulation as critical to wind energy scientific discovery. A primary objective of the ExaWind project is to build high-performance, predictive computational fluid dynamics (CFD) tools that satisfy these modeling needs. GPU accelerators will serve as the computational thoroughbreds of next-generation, exascale-class supercomputers. Here, we report on our efforts in preparing the ExaWind unstructured mesh solver, Nalu-Wind, for exascale-class machines. For computing at this scale, a simple port of the incompressible-flow algorithms to GPUs is insufficient. To achieve high performance, one needs novel algorithms that are application aware, memory efficient, and optimized for the latest-generation GPU devices. The result of our efforts are unstructured-mesh simulations of wind turbines that can effectively leverage thousands of GPUs. In particular, we demonstrate a first-of-its-kind, incompressible-flow simulation using Algebraic Multigrid solvers that strong scales to more than 4000 GPUs on the Summit supercomputer.

algebraic multigrid↗

DOE OSTI2024

Leveraging Calibration Transfer Techniques for Remote Monitoring of Samarium and Europium in LiCl Using Laser-Induced Florescence Spectroscopy for Radioisotope Production Applications

Radioisotope production relies on complex chemical processes that must be performed in radiological hot cells or glove boxes because of the radioactive and otherwise hazardous materials being used. In these situations, optical sensors can provide real-time monitoring to users, which is unobtainable by more traditional methods. This study explores the use of calibration transfer methods to train a model on one instrument and date and then transfer it to another instrument of the same or different configuration on a different date. By performing laser-induced fluorescence measurements of Eu(III) and Sm(III) in 10 M LiCl over the course of 6 months using two disparate spectrometers and two different training sets, a strategy for calibrating and deploying models for online monitoring was established. Three transfer techniques were compared: direct standardization (DS), piecewise direct standardization (PDS), and external parameter orthogonalization (EPO). DS and PDS outperformed EPO for day-to-day transfers, and EPO was not effective for instrument-to-instrument transfers. Transferring the initial date’s full factorial model provided better prediction performance compared with retraining models the day of measurements using a D-optimal designed calibration set. For both day-to-day and instrument-to-instrument transfers, five Kennard–Stone selected samples were sufficient. Based on this choice, the initial-date, high-resolution spectrometer model was transferred to a lower-resolution, compact spectrometer 6 months later to monitor a simulated, real-time demonstration. Here, the combined predictions of the DS and PDS transferred models were able to accurately track the anticipated concentration profiles, maintaining root-mean-square error of prediction values below 10 ppm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Using dorsal surface for individual identification of dairy calves through 3D deep learning algorithms

Advances in machine learning techniques have allowed the development of computer vision systems (CVS) that can accurately predict several phenotypes of interest for livestock operations. In this context, 3D images taken from a top-down view are particularly useful for estimating body condition score, growth development, and body biometrics in cattle. Frequently, such CVS rely on identification (ID) systems, such as electronic tags, as a way to match animal ID and the predicted phenotype. However, the same 3D images used to predict body weight and other animal biometrics could be adopted for animal recognition as well. Such alternative would optimize CVS to recognize animal ID and monitor growth development simultaneously while leveraging the same hardware infrastructure. Furthermore, this strategy could be used to recognize animals with similar color patterns. Nonetheless, growing animals are continuously changing body shape, which could limit its use as an invariant feature for pattern recognition. Thus, the objectives of this study were: (1) to compare algorithms for different 3D object representations to identify individual animals; and (2) to evaluate how short-term changes in body shape due to animal growth affect the predictive performance of these algorithms. For objective 1, the algorithms were trained (n = 4,558) and tested (n = 1,139) using images from 38 Holstein calves. For objective 2, we designed three different experiments using images (n = 2,347) from five Holstein calves taken over six weeks during their growing period, always training and testing on different weeks. Each experiment evaluated how changing a different parameter of the image capturing procedure affected the predictive ability of the trained algorithms. In the first experiment, we varied the total number of images per animal in the training set; in the second experiment, we varied the number of weeks while keeping a fixed number of images in the training set; and in the third experiment, we skipped weeks between images in the training and test sets. The F 1 score for objective (1) was up to 0.804 when testing with the last frames of each video, and up to 0.959 when using random frames for testing. For objective (2), the F 1 score was up to 0.947 for the first experiment when using 130 images per animal; up to 0.979 for the second experiment when using all five weeks; and up to 0.917 when not skipping weeks between training and testing. In conclusion, these results show that deep learning algorithms can be used to identify individual animals through their dorsal area 3D surfaces, and, from our experiments using calves in their growing period, that they are robust enough to account for changes in body shape and size, making them a promising tool for animal recognition during growth.

3D neural networks↗

DOE OSTI2020

Dynamic metrics of natural ventilation cooling effectiveness for interactive modeling

The evaluation of natural ventilation potential for cooling indoor spaces during the early design phases is of great interest to researchers and practitioners. Among various definitions and usages for natural ventilation potential (NVP) in early design evaluation, this paper reviews and identifies the key performance indicators, and proposes two new dynamic metrics—natural ventilation cooling effectiveness (NVCE) and climate potential utilization ratio (CPUR). The metrics are dynamically responsive to various design options, in both steady and transient states, allowing consideration of thermal mass. Assisting in design development processes, the metrics quantify how well indoor spaces make use of natural ventilation’s cooling capacity. Case studies are presented to demonstrate how NVCE and CPUR enable designers to evaluate the predicted performance and how to apply the information to improve building design. Finally, the results of the design iterations showed that the relationship among various design parameters should be dynamically understood in order to evaluate the performance of natural ventilation, confirming that “the more the airflow, the greater the potential,” and “the heavier the thermal mass, the greater the energy saving” were not always true.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2026

Validating Simulated Models of Energy Consumption by a Battery Electric Motorcoach: A real-world deployment in a harsh climate.

Many efforts have been made to simulate energy consumption of battery electric buses (BEBs) to optimize their deployment into existing fleets. The models produced, however, are rarely validated against real-world consumption data, limiting their generalizability and widespread application to fleets around the US. Furthermore, a major concern specific to BEBs is the effects of harsh climates on their performance. We build upon the state-of-the-art energy consumption modeling techniques developed for BEBs and apply them to a unique geographic context and a unique electrified vehicle. This geography, climate, and vehicle further the existing understanding of the factors affecting medium- and heavy-duty electric vehicles (MHDEVs) by allowing for new relationships to be tested and by assessing the generalizability of known relationships to new contexts. We find that temperature is less predictive of energy consumption for the battery electric motorcoach (BEM) in the case study environment than it is for BEBs in other studies. A mitigating factor that we presume to be working on the relationship between temperature and energy consumption is the fact that the BEM route does not stop between origin and destination to exchange passengers, and in turn, conditioned cabin air. Our model also incorporates wind speed and direction relative to travel, which is a novel contribution of our methodology. Results from our study are helpful for transit service planners, fleet operators, and logistics firms for improving their ability to predict performance of potential deployments of MHDEVs into existing operations.

32 - ENERGY CONSERVATION, CONSUMPTION, AND UTILIZA↗

DOE OSTI2023

Root Cause Analysis of Degradation in Protonic Ceramic Electrochemical Cell with Interfacial Electrical Sensors Using Data‐Driven Machine Learning

Abstract Protonic ceramic electrochemical cells (PCECs) offer promising paths for energy storage and conversion. Despite considerable achievements made, PCECs still face challenges such as physiochemical compatibility between componenets and suboptimal solid–solid contact at the interfaces between the electrolytes and electrodes. In this study, a novel approach is proposed that combines in situ electrochemical characterization of interfacial electrical sensor embedded PCECs and machine learning to quantify the contributions of different cell components to total degradation, as well as to predict the remaining useful life. The experimental results suggest that the overpotential induced by the oxygen electrode is 48% less than that of oxygen electrode/electrolyte interfacial contact for up to 1171 h. The data‐driven machine learning simulation predicts the RUL of up to 2132 h. The root cause of degradation is overpotential increase induced by oxygen electrode, which accounts for 82.9% of total cell degradation. The success of the failure diagnostic model is demonstrated by its consistency with degradation modes that do not manifest in electrolysis fade during early real operations. This synergistic approach provides valuable insights into practical failure diagnosis of PCECs and has the potential to revolutionize their development by enabling improved performance prediction and material selection for enhanced durability and efficiency.

25 ENERGY STORAGE↗

DOE OSTI2022

Stream Temperature Predictions for River Basin Management in the Pacific Northwest and Mid-Atlantic Regions Using Machine Learning

Stream temperature (Ts) is an important water quality parameter that affects ecosystem health and human water use for beneficial purposes. Accurate Ts predictions at different spatial and temporal scales can inform water management decisions that account for the effects of changing climate and extreme events. In particular, widespread predictions of Ts in unmonitored stream reaches can enable decision makers to be responsive to changes caused by unforeseen disturbances. In this study, we demonstrate the use of classical machine learning (ML) models, support vector regression and gradient boosted trees (XGBoost), for monthly Ts predictions in 78 pristine and human-impacted catchments of the Mid-Atlantic and Pacific Northwest hydrologic regions spanning different geologies, climate, and land use. The ML models were trained using long-term monitoring data from 1980–2020 for three scenarios: (1) temporal predictions at a single site, (2) temporal predictions for multiple sites within a region, and (3) spatiotemporal predictions in unmonitored basins (PUB). In the first two scenarios, the ML models predicted Ts with median root mean squared errors (RMSE) of 0.69–0.84 °C and 0.92–1.02 °C across different model types for the temporal predictions at single and multiple sites respectively. For the PUB scenario, we used a bootstrap aggregation approach using models trained with different subsets of data, for which an ensemble XGBoost implementation outperformed all other modeling configurations (median RMSE 0.62 °C).The ML models improved median monthly Ts estimates compared to baseline statistical multi-linear regression models by 15–48% depending on the site and scenario. Air temperature was found to be the primary driver of monthly Ts for all sites, with secondary influence of month of the year (seasonality) and solar radiation, while discharge was a significant predictor at only 10 sites. The predictive performance of the ML models was robust to configuration changes in model setup and inputs, but was influenced by the distance to the nearest dam with RMSE <1 °C at sites situated greater than 16 and 44 km from a dam for the temporal single site and regional scenarios, and over 1.4 km from a dam for the PUB scenario. Our results show that classical ML models with solely meteorological inputs can be used for spatial and temporal predictions of monthly Ts in pristine and managed basins with reasonable (<1 °C) accuracy for most locations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Data Science Meets Physical Organic Chemistry

At the heart of synthetic chemistry is the holy grail of predictable catalyst design. In particular, researchers involved in reaction development in asymmetric catalysis have pursued a variety of strategies toward this goal. This is driven by both the pragmatic need to achieve high selectivities and the inability to readily identify why a certain catalyst is effective for a given reaction. While empiricism and intuition have dominated the field of asymmetric catalysis since its inception, enantioselectivity offers a mechanistically rich platform to interrogate catalyst-structure response patterns that explain the performance of a particular catalyst or substrate. In the early stages of an asymmetric reaction development campaign, the overarching mechanism of the reaction, catalyst speciation, the turnover limiting step, and many other details are unknown or posited based on related reactions. Considering the unclear details leading to a successful reaction, initial enantioselectivity data are often used to intuitively guide the ultimate direction of optimization. However, if the conditions of the Curtin-Hammett principle are satisfied, then measured enantioselectivity can be directly connected to the ensemble of diastereomeric transition states (TSs) that lead to the enantiomeric products, and the associated free energy difference between competing TSs (ΔΔ G ‡ = - RT ln[( S )/( R )], where ( S ) and ( R ) represent the concentrations of the enantiomeric products). We, and others, speculated that this important piece of information can be leveraged to guide reaction optimization in a quantitative way. Although traditional linear free energy relationships (LFERs), such as Hammett plots, have been used to illuminate important mechanistic features, we sought to develop data science derived tools to expand the power of LFERs in order to describe complex reactions frequently encountered in modern asymmetric catalysis. Specifically, we investigated whether enantioselectivity data from a reaction can be quantitatively connected to the attributes of reaction components, such as catalyst and substrate structural features, to harness data for asymmetric catalyst design. In this context, we developed a workflow to relate computationally derived features of reaction components to enantioselectivity using data science tools. The mathematical representation of molecules can incorporate many aspects of a transformation, such as molecular features from substrate, product, catalyst, and proposed transition states. Statistical models relating these features to reaction outputs can be used for various tasks, such as performance prediction of untested molecules. Perhaps most importantly, statistical models can guide the generation of mechanistic hypotheses that are embedded within complex patterns of reaction responses. Overall, merging traditional physical organic experiments with statistical modeling techniques creates a feedback loop that enables both evaluation of multiple mechanistic hypotheses and future catalyst design. In this Account, we highlight the evolution and application of this approach in the context of a collaborative program based on chiral phosphoric acid catalysts (CPAs) in asymmetric catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Wind turbine performance enhancement with minimal structural load penalty: A design philosophy

The performance benefits of using tip devices on wind turbines has been well-documented. However, previous studies show that adding blade tip devices such as winglets leads to a significant increase in blade root bending moment, potentially requiring structural reinforcement with cost and weight drawbacks. A new and unique design philosophy for retrofit blade tip devices for wind turbines is presented. By balancing generated aerodynamic and centrifugal loads, these devices offer an increase in power production without the need for structural reinforcement. Predicted performance and cost benefits of using retrofit blade tip devices on the National Renewable Energy Laboratory 5 MW reference wind turbine are shown. Finally, the addition of blade tip devices resulted in significant improvements in the coefficient of power (C p ) and annual energy production (AEP).

17 WIND ENERGY↗

DOE OSTI2025

Explaining drivers of housing prices with nonlinear hedonic regressions

Housing markets play a critical role in shaping the spatial and demographic evolution of urban areas. Simulating housing price dynamics can enhance projections of future urban development outcomes. However, traditional hedonic regressions for housing prices, which neglect nonlinear interactions among explanatory variables, often exhibit limited predictive performance. While machine learning (ML) methods can provide a more flexible representation of the relationships between predictors, they are often regarded as “black boxes” due to their complexity and lack of transparency. Interpretable ML techniques provide a promising route by combining the flexibility of ML methods with approaches to analyze the relationships between inputs and outputs. In this study, we employ interpretable ML to analyze the patterns driving the housing market in Baltimore, Maryland, USA. We train an Artificial Neural Network (ANN) to predict Baltimore housing prices based on structural characteristics (e.g., home size, number of stories) and locational attributes (e.g., distance to the city center). We then conduct sensitivity and Partial Dependence Plot (PDP) analyses to interpret the fitted ANN model. We find that the ML model achieves higher predictive accuracy and explains 16 % more of housing price variance than a traditional linear regression model. The interpretable ML model also reveals more nuanced and realistic nonlinear relationships between housing sales price and predictors as well as interactive effects underlying Baltimore home price dynamics. For instance, while the linear model indicates a steady housing price increase over time, our interpretable ML model detects a post-2008 decline, with smaller properties experiencing the sharpest drop.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Effects of various parameters of different porous transport layers in proton exchange membrane water electrolysis

Porous transport layers (PTLs) play an important role in proton exchange membrane water electrolysis (PEMWE) cells. The PTL facilitates water and gas transport, as well as thermal and electrical conduction, and is required to sustain good contact with adjacent components. It is expected that using PTLs with variations in material properties such as structure, composition, thickness and wettability results in performance changes of the PEMWE. Here, a general mathematical PEMWE model is developed that separates and analyzes the contributions of ohmic, activation, diffusion and Nernst potentials. For model validation, three inherently different anode PTL structures (carbon paper, sintered titanium particles, and titanium felt) are operated over a range of conditions. Additionally, the effects of PTL wettability were used to verify the model using Polytetrafluoroethylene (PTFE) treated Toray papers with PTFE loading ranging from 0% to 20%. The modeling results of both PTFE treated and untreated materials show good agreement with the experimental data. Mass transport or diffusion loss is the primary reason for performance differences between PTFE treated and untreated PTLs. Sintered titanium PTLs with thicknesses above 1 mm suffer from up to 33% increased ohmic losses without indicating any obvious changes in activation and diffusion losses when compared to untreated PTLs. The losses of the cell increase when using PTFE treated Toray paper. Individual contributions are quantified and assigned to increased ohmic, activation, and diffusion losses. In conclusion, the proposed model offers insights into the overpotential contributions of a PEMWE. It is a useful tool for predicting performance of various PTL materials and can be applied for PTL development and optimization efforts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗