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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Numerical Modeling & Optimization of the iProTech Pitching Inertial Pump (PIP) Wave Energy Converter (WEC) (CRADA Final Report)

This project represents a continuation of the collaboration between iProTech and NLR to simulate, optimize and design the iProTech Pitching Inertial Pump (PIP) device. The objectives of this TEAMER project are twofold: 1. Refining the physical characteristics of the existing iProTech PIP WEC-Sim model to enhance the model’s fidelity and include controllable components. Key model enhancements target the inclusion of Coulomb friction, the introduction of a controllable bypass valve, and the replacement of traditional check valves with advanced motorized ones. 2. Exploring traditional and advanced control algorithms. From traditional methods like latching control to cutting-edge reinforcement learning (RL) algorithms, the goal is to ensure the PIP device's adaptability and optimal performance across a range of ocean conditions. NLR is tasked with augmenting the WEC-Sim model and implementing the control algorithms, culminating in performance comparison analyses. iProTech will update their existing 3D models, advise on model improvements, and determine crucial system metrics. WEC-Sim, developed in MATLAB/SIMULINK with Simscape Multibody, is the main piece of software that will be used in this project. Coupled with the MATLAB RL Toolbox, it offers a robust platform for in-depth simulation and optimization of the iProTech PIP device. Building on previous work to explore the PIP design space and optimize its geometry, mass distribution, center of gravity and other key parameters, this project aims to refine iProTech’s existing numerical models and develop effective control algorithms that can seamlessly integrate into their future hardware testing campaigns.

16 TIDAL AND WAVE POWER↗
DOE OSTI2024

PIP-II Linac Cryogenic Distribution System Design Challenges

The PIP-II linac Cryogenic Distribution System (CDS) is characterized by extremely small heat inflows and robust mechanical design. It consists of a Distribution Valve Box (DVB), Intermediate Transfer Line, Tunnel Transfer Line, comprising 25 Bayonet Cans, and ends with a Turnaround Can. Multiple helium streams, each characterized by distinct helium parameters, flow through each of these elements. The CDS geometry allows maintaining an acceptable pressure drop for each helium stream, considering the planned flows and helium parameters in different operation modes. This is particularly crucial for the return line of helium vapors, which return from cryomodules to the cold compressors and thus have very restrictive pressure drop requirements. On both sides of the DVB there are fixed supports for process pipes. One of the DVB design challenges was to route the process pipes in such a way that their shape provided sufficient compensation for thermal shrinkage. This ensures th at the forces resulting from thermal shrinkage acting on the cryogenic valves remain at a level acceptable to the manufacturer. The required thermal budget of the CDS was achieved by thermo-mechanical optimization of its components, like process pipes fixed supports in Bayonet Cans.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Control Selection for the Neutralization Tank in the Aqueous Recovery System at the Savannah River Plutonium Processing Facility

The Aqueous Recovery System (ARS) at the Savannah River Plutonium Processing Facility (SRPPF) recovers and purifies plutonium (Pu) using aqueous chemistry techniques. The neutralization tanks in the ARS collect waste streams with various impurities and greatly reduced concentrations of Pu than are produced during aqueous processing. Criticality safety is primarily achieved in the ARS by using geometrically favorable process vessels. However, due to the geometry of neutralization tanks, each tank is administratively limited to no more than 450 g Pu, thus representing the transition from geometry to mass control. To ensure that this mass limit is not exceeded, an administrative control requires taking two samples of any solution to be sent to a neutralization tank. Normal operations are expected to result in less than 50 g Pu in a neutralization tank filled to its capacity of 250 L. Process upsets may cause an inadvertent transfer of up to 1000 g Pu to a neutralization tank, producing a system that is potentially not subcritical for all possible configurations of the tank. To ensure that a neutralization tank remains safety subcritical, passive engineered controls (e.g. changing tank geometry or adding fixed poisons), active engineered controls (e.g. interlocks), and administrative controls (e.g. soluble poisons and valve isolation) were considered and their viability evaluated. Ultimately, the team chose an administrative, dual-valve isolation strategy. This paper will thoroughly discuss the various control strategy options and why many of the options were not feasible for maintaining criticality safety.

Dressman, Phillip M. [Savannah River Nuclear Solut↗
DOE OSTI2025

Control Selection for the Neutralization Tank in the Aqueous Recovery System at the Savannah River Plutonium Processing Facility

The Aqueous Recovery System (ARS) at the Savannah River Plutonium Processing Facility (SRPPF) recovers and purifies plutonium (Pu) using aqueous chemistry techniques. The neutralization tanks in the ARS collect the waste streams, containing various impurities and greatly reduced concentrations of Pu, that are produced during aqueous processing. Criticality safety is primarily achieved in the ARS by using geometrically favorable process vessels. However, due to the geometry of neutralization tanks, each tank is administratively limited to no more than 450 g Pu, thus representing the transition from geometry to mass control. To ensure that this mass limit is not exceeded, an administrative control requires taking two samples of any solution to be sent to a neutralization tank. Normal operations are expected to result in less than 50 g Pu in a neutralization tank filled to its capacity of 250 L. Process upsets may cause an inadvertent transfer of up to 1000 g Pu to a neutralization tank, producing a system that is potentially not subcritical for all possible configurations of the tank. To ensure that a neutralization tank remains safety subcritical, passive engineered controls (e.g.changing tank geometry or adding fixed poisons), active engineered controls (e.g. interlocks), and administrative controls (e.g. soluble poisons and valve isolation) were considered and their viability evaluated. Ultimately, the team chose an administrative, dual-valve isolation strategy. This paper will thoroughly discuss the various control strategy options and why many of the options were not feasible for maintaining criticality safety.

Dressman, Phillip M. [Savannah River Nuclear Solut↗
DOE OSTI2025

Evaluating Chemical Kinetics Predictions for Propane Using 3-D and 0-D Models in a Boosted Spark-Ignited Engine

Propane has been shown to be a promising alternative fuel to reduce emissions while simultaneously achieving high efficiencies in medium- and heavy-duty engines. These high-power density applications require boosted engines which, combined with high compression ratio, can lead to auto-ignition and knock. While three-dimensional (3-D) computational fluid dynamics (CFD) models are often used for resolving the complex fluid flow in engines, these models can become computationally expensive when simulating detailed chemical kinetics. Likewise, zero-dimensional (0-D) models are computationally concise enough for kinetics development, but lack any flow-field information which governs the flame propagation processes in spark ignition (SI) engines. This work presents a comprehensive comparison between 3-D and 0-D closed cycle simulations at knocking conditions in a high compression ratio high stroke-to-bore ratio propane engine. In order to initialize the flow-field for the 3-D closed cycle (intake valve closing, (IVC) to exhaust valve opening, (EVO)) simulation, a motored multi-cycle 3-D model was run using Converge to create a map at IVC, reducing the computational time. The map allowed a non-homogeneous 3-D closed cycle simulation to be satisfactorily validated against experiments, while a homogeneous case using only the turbulence field mapping was also simulated, mimicking 0-D modeling. The 3-D simulations were used to prescribe the initial conditions (e.g., IVC thermodynamics, speciation, burn-rate profile) for a 2-zone 0-D SI engine model in Chemkin Pro for both cases. It was found that 2-zone 0-D modeling underpredicted the knock onset timing, likely due to the lack of thermal stratification in the unburned gas region. Future work will carry multi-zone 0-D modeling to capture the fuel auto-ignition in the unburned region.

Douvry-Rabjeau, Julien [Oakland University, Roches↗
DOE OSTI2025

Advancing 1D thermo-hydraulic tools for large cryogenic facilities

The Cryogenic Division at Fermilab develops large-scale cryogenic systems for particle accelerators and superconducting magnet test facilities. To support design and diagnostics, a Python-based code was created to calculate pressure drops in components such as valves and pipes. This paper presents recent enhancements to the code, including new heat transfer functions that improve the accuracy of thermal and hydraulic predictions. The first application models pressure and temperature changes in Proton Improvement Plant PIP-II relief pipes, aiding pipe sizing and protecting relief valves. The second example analyses heat load evolution in a pipe carrying sub-atmospheric helium, helping interpret temperature sensor data and understand gas return behavior to cold compressors. These improvements significantly expand the tool's capabilities, offering a practical resource for designing and troubleshooting cryogenic systems under dynamic thermal and flow conditions.

Beckwith, R. [Fermilab]↗
DOE OSTI2025

Detecting Process Equipment Failures Using Acoustic Data and Machine Learning

Nuclear power plant (NPP) process equipment such as fans, motors, valves, and pumps generate frequent or continuous noise, and deviations from the normal operational sounds made by this equipment can indicate potential issues. These deviations can be identified via automated acoustic anomaly detection, which involves using acoustic sensors (i.e., microphones) alongside detection algorithms to continuously monitor for changes in acoustic signatures. This task is made challenging by the substantial background noise that exists, such as operators opening and closing doors, manipulating valves, and conversing—in addition to typical plant noises. In collaboration with a nuclear power utility partner, this effort assessed the efficacy of acoustic anomaly detection when using a specific acoustic sensor that compresses data into a fixed set of features that are transferable over a standard Internet of Things communication protocol, thereby improving usability but potentially degrading detection performance. Two methods of performing automated acoustic anomaly detection were evaluated: one-class support vector machine (OC-SVM) and isolation forest (iForest). To enable the use of high-quality acoustic data encompassing both normal and anomalous conditions, the study utilized the publicly available Malfunctioning Industrial Machine Investigation and Inspection dataset, which includes real measured acoustic sensor data for a range of equipment types, model numbers, and signal-to-noise ratios (SNRs), along with a benchmark set of detection results. Using this dataset, the methods were tested and then compared against the benchmark results. The results indicated that although the specific acoustic sensor did not enable as rich a feature set extraction, the proposed methods with the limited feature set performed just as well. This provides solid justification for both the methods and the use of the proposed acoustic sensor.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗
DOE OSTI2026

Fire Protection Design

The purpose of this project is to design the demolition and installation of a deluge valve swap from a DV-5 to a DV-5A valve.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2026

Continuous Counter‐Current Microfluidic Liquid–Liquid Extraction Achieved Using a Pair of Wettable Screen Meshes

Continuous counter‐current microfluidic liquid–liquid extraction performs separations by flowing immiscible liquids in opposing directions within a single flow channel. In principle, this flow arrangement enables a large number of theoretical separation units in a small footprint, without using interstage valving, pumping, and phase separation. Despite its potential for excellent separation performance, this microfluidic scheme rarely appears in literature due to the requirement for capillary forces to be greater than hydrodynamic forces for stable flow. We present a novel microfluidic device and flow approaches that overcome this force‐balance challenge, enabling stable, long‐duration continuous counter‐current flow. Additionally, we cover a suite of methodologies for quantifying the performance of the microfluidic device, revealing the number of theoretical equilibrium stages achieved. The enabling technologies include a woven mesh screen‐based microfluidic device architecture that is easily fabricated outside of a clean room, surface functionalization strategies to promote conjugate (organic/aqueous) wettability, flow approaches to eliminate bubbles and carryover, and computer‐aided flow automation with optical measurement of extraction performance. The reported experiments lasted for over 36 h, terminated only at experiment conclusion, where the device still exhibited good performance. Automated Raman spectroscopy was used for solute quantitation of the ternary system tert‐butanol in a toluene/water matrix, a ternary system that was specifically chosen to analyze the device's performance with a small solute partition ratio and to enable in‐line Raman measurements of solute concentrations in both phases. The microfluidic device possessed a 55 mm contact length and a 38.5 µL internal volume. During counter‐current flow, we observed approximately 37 equilibrium stages (37 ± 13) based on a best‐fit of the solute fraction remaining in the aqueous phase using a Kremser Group Method analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Identifying Heterogeneous Micromechanical Properties of Biological Tissues via Physics–Informed Neural Networks

The heterogeneous micromechanical properties of biological tissues have profound implications across diverse medical and engineering domains. However, identifying full-field heterogeneous elastic properties of soft materials using traditional engineering approaches is fundamentally challenging due to difficulties in estimating local stress fields. Recently, there has been a growing interest in data-driven models for learning full-field mechanical responses, such as displacement and strain, from experimental or synthetic data. However, research studies on inferring full-field elastic properties of materials, a more challenging problem, are scarce, particularly for large deformation, hyperelastic materials. Here, a physics-informed machine learning approach is proposed to identify the elasticity map in nonlinear, large deformation hyperelastic materials. This study reports the prediction accuracies and computational efficiency of physics-informed neural networks (PINNs) in inferring the heterogeneous elasticity maps across materials with structural complexity that closely resemble real tissue microstructure, such as brain, tricuspid valve, and breast cancer tissues. Further, the improved architecture is applied to three hyperelastic constitutive models: Neo-Hookean, Mooney Rivlin, and Gent. Furthermore, the improved network architecture consistently produces accurate estimations of heterogeneous elasticity maps, even when there is up to 10% noise present in the training data.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

A miniature jet pump for slurries

Here, this work reports on the design and performance of a jet pump system to pump slurries. The jet pump uses a high-velocity water jet to entrain and pump the slurry. This pumping action requires no valves and does not use moving solid parts. Hence, the system can be readily sealed, and the pumping action creates no observable mechanical damage to slurry particles. We tested carbon black beads suspended in water at concentrations of 0.0, 0.2, and 2.0 wt% at primary jet flow rates of 50 and 100 mL/min. Our measurements show an approximately linear decrease in entrainment ratio (slurry-to-jet flow rate) and absolute slurry flow rate with increasing adverse (load) pressure difference. The entrainment ratio is a strong function of the absolute jet flow rate. Pump performance was insensitive to slurry composition. Micron-resolution particle image velocimetry (micro-PIV) revealed qualitative changes in the pump’s internal flow due to changes in absolute jet flow rate, including evidence of the suppression of a vortex at higher flow rates. These findings establish key operational parameters for the jet pump and highlight its potential in a variety of slurry flow pumping applications. The pump is particularly suited for flow electrode slurries (e.g. as used for energy storage and water treatment) as it maintains particle integrity and can be used with standard tubing, tube fittings, and sealing methods.

42 ENGINEERING↗
DOE OSTI2026

Relaxations of the steady optimal gas flow problem for a non-Ideal gas

Natural gas ranks second in U.S. primary energy consumption. Because most production sites are remote, gas must be transported through pipeline networks equipped with compressors, valves, and other components. For both economic efficiency and system reliability, it is desirable to operate these networks optimally. The governing physics across pipeline components entails nonlinear, non-convex equality and inequality constraints, and the most general steady-flow operations problem is a Mixed-Integer Nonlinear Program (MINLP).This work focuses on one such steady-flow problem-the Optimal Gas Flow (OGF) for a natural gas pipeline network-which minimizes production cost subject to the steady-flow physics. For day-to-day operations, the ability to quickly compute a globally optimal solution and a strong lower bound for varying demand profiles is crucial. A promising strategy is to build tight relaxations of the OGF’s nonlinear constraints. However, many nonlinearities arising from non-ideal equations of state either lack relaxations or have relaxations that do not scale to realistic network sizes. We address this gap by combining recent advances in polyhedral relaxations for univariate functions to construct tight, computationally efficient relaxations of the OGF with a non-ideal equation of state. These relaxations solve within seconds on a standard laptop. In conclusion, we demonstrate their quality through extensive numerical experiments on very large-scale test networks from the literature and find that the proposed approach proves optimality in 92% of tested instances.

03 NATURAL GAS↗
DOE OSTI2024

Emulation and detection of physical faults and cyber-attacks on building energy systems through real-time hardware-in-the-loop experiments

The increasing use of remote or mobile access, integrated wearable technologies, data exchange, and cloud-based data analytics in modern smart buildings is steering the building industry towards open communication technologies. The increased connectivity and accessibility could lead to more cyber-attacks in smart buildings. On the other hand, physical faults (e.g., HVAC -heating, ventilation, and air-conditioning faults) may have similar adverse impacts as those from the cyber-attacks on building energy systems, such as occupant discomfort, energy wastage, and equipment downtime. However, current physical behavior-based anomaly detection methods fail to differentiate between cyber-attacks and physical faults in building energy systems. Moreover, the challenge in collecting real-world threat data with ground truth has led researchers to rely on numerical models with user-defined assumptions, which may not accurately reflect real-world conditions due to the lack of in-situ experimental datasets. To address these challenges and gaps, this paper presents a flexible hardware-in-the-loop (HIL) testbed for generating cyber-attack and physical fault datasets and demonstrating threat detection algorithms in a real building automation system (BAS) environment. This testbed combines hardware (i.e., real BAS with local HVAC controllers and a physical network) with software (i.e., high-fidelity models to represent behaviors of building envelope and HVAC energy systems), enabling emulations of realistic threats. Five HIL experiments, including one baseline without any threats, two with physical faults, and two with cyber-attacks, were conducted to generate datasets containing detailed network traffic and system states. A joint classification framework, incorporating a network analyzer and a physical HVAC fault detector, was proposed to automatically detect cyber-physical abnormalities on BAS at both the network and the physical HVAC levels. The network analyzer comprises a conditional random fields (CRF) based command validator and a statistics-based detection strategy. The fault detector employs a weather and schedule-based pattern matching and feature-based principal component analysis (WPM-FPCA) method. Evaluation of the classification using four metrics from the multi-class confusion matrix revealed an average accuracy of 90.2%, recall of 89.7%, precision of 88.5% and F1-score of 89.2%. Finally, these results demonstrate that the proposed joint classification framework can effectively differentiate between specific types of cyber-attacks (e.g., device reinitialization attack, network Denial-of-Service attack) and physical faults (e.g., air handling unit operational fault, cooling coil valve stuck) in real time for improved building energy management.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Development and field demonstration of residential air source integrated heat pump using a three-stage compressor

To promote decarbonization and all electrification at residential sectors, it is necessary to use air source heat pumps (ASHPs) to replace natural gas for space heating and water heating. ASHPs are widely utilized for residential space cooling, heating, and water heating due to their simplicity and cost-effectiveness. However, their performance can be compromised in cold climates, where they may experience reduced heating capacity. A multi-functional heat pump, using a single compressor, to meet all home space conditioning and water heating demands, is an emerging technology. To address this limitation, we have developed and demonstrated an air source integrated heat pump to fulfill comprehensive home comfort requirements. This system employs a three-stage compressor and a single set of heat exchangers and valves, optimizing functionality while minimizing costs. The performance of the developed system was rigorously evaluated in both laboratory and field settings. In laboratory conditions, the system achieved a Seasonal Energy Efficiency Ratio of 17.0 (average COP of 4.98) and a Heating Seasonal Performance Factor of 11.0 (3.22). Additionally, in its most efficient operational mode—combining space cooling and water heating—the unit attained a total energy efficiency exceeding 7.0 seasonal COP in the field and could heat a 189-liter tank of water in just 25 min. The field study corroborated the laboratory findings, validating the system’s performance in real-world conditions. Here, this integrated heat pump represents an ideal solution for decarbonizing homes in northern climates by providing efficient space heating and water heating, thereby replacing the need for natural gas.

Integrated heat pump↗
DOE OSTI2024

Atomic resolution scanning transmission electron microscopy at liquid helium temperatures for quantum materials

Fundamental quantum phenomena in condensed matter, ranging from correlated electron systems to quantum information processors, manifest their emergent characteristics and behaviors predominantly at low temperatures. This necessitates the use of liquid helium (LHe) cooling for experimental observation. Atomic resolution scanning transmission electron microscopy combined with LHe cooling (cryo-STEM) provides a powerful characterization technique to probe local atomic structural modulations and their coupling with charge, spin and orbital degrees-of-freedom in quantum materials. However, achieving atomic resolution in cryo-STEM is exceptionally challenging, primarily due to sample drifts arising from temperature changes and noises associated with LHe bubbling, turbulent gas flow, etc. In this work, we demonstrate atomic resolution cryo-STEM imaging at LHe temperatures using a commercial side-entry LHe cooling holder. Firstly, we examine STEM imaging performance as a function of He gas flow rate, identifying two primary noise sources: He-gas pulsing and He-gas bubbling. Secondly, we propose two strategies to achieve low noise conditions for atomic resolution STEM imaging: either by temporarily suppressing He gas flow rate using the needle valve or by acquiring images during the natural warming process. Lastly, we show the applications of image acquisition methods and image processing techniques in investigating structural phase transitions in Cr 2 Ge 2 Te 6 , CuIr 2 S 4 , and CrCl 3 . In conclusion, our findings represent an advance in the field of atomic resolution electron microscopy imaging for quantum materials and devices at LHe temperatures, which can be applied to other commercial side-entry LHe cooling TEM holders.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ultralow-temperature cryogenic transmission electron microscopy using a new helium flow cryostat stage

Advances in cryogenic electron microscopy have opened new avenues for probing quantum phenomena in correlated materials. This study reports the installation and performance of a new side-entry condenZero cryogenic cooling system for JEOL (Scanning) Transmission Electron Microscopes (S/TEM), utilizing compressed liquid helium (LHe) and designed for imaging and spectroscopy at ultra-low temperatures. The system includes an external dewar mounted on a vibration-damping stage and a pressurized, low-noise helium transfer line with a remotely controllable needle valve, ensuring stable and efficient LHe flow with minimal thermal and mechanical noise. Performance evaluation demonstrates a stable base temperature of 4.37 K measured using a Cernox bare chip sensor on the holder with temperature fluctuations within ±0.004 K. Complementary in-situ electron energy-loss spectroscopy (EELS) via aluminum bulk plasmon analysis was used to measure the local specimen temperature and validate cryogenic operation during experiments. The integration of cryogenic cooling with other microscopy techniques, including electron diffraction and Lorentz TEM, was demonstrated by resolving charge density wave (CDW) transitions in NbSe2 using electron diffraction, and imaging nanometric magnetic skyrmions in MnSi via Lorentz TEM. In conclusion, this platform provides reliable cryogenic operation below 7 K, establishing a low-drift route for direct visualization of electronic and magnetic phase transformations in quantum materials.

Charge density wave↗
DOE OSTI2023

CFD Simulation of the Dosing Behavior within the Atomic Layer Deposition Feeding System

The effective operation of atomic layer deposition (ALD) feeding system is the premise of realizing specific ALD processes. In the present work, a detailed computational fluid dynamics (CFD) model of the feeding system has been developed and validated, which accounts for the roles of ALD valves and manifolds. A numerical simulation of the compressible fluid flow and heat/mass transfer within the feeding system was conducted. The dosing amounts and the spatiotemporal distributions of the precursors can be accurately predicted using the CFD model, as validated by experimental results. Different precursors, operating conditions, and structures of the feeding system were simulated and analyzed to examine the operating flexibility of the feeding system. The simulation results can be adopted as the upstream boundary conditions for simulations of the ALD process in the reaction chamber. The substrate-scale simulation indicates that the effect of the feeding system on the film deposition is highly related to the surface kinetics of ALD. The present work can serve as a guide for the development and optimization of different ALD-based processes via proper operation and even the design of the feeding system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Transient Pulse-Response Time-of-Flight Mass Spectrometry for Complex, Deactivating Heterogeneous Catalytic Systems: Application to Ethane Dehydroaromatization

The study of complex, multistep bond-forming and -breaking reactions in heterogeneous catalytic systems often encounters challenges associated with the involvement of large numbers of intermediates among branching pathways. Kinetic information obtained from traditional steady-state measurements can be complemented with that from time-resolved methods to uncover details of the underlying chemistry. Herein, we describe an approach for tracking the complete time-resolved chemical composition (ca. 4–200 u) of a reactor effluent in response to a reactant pulse. We use a six-port rotary valve with a metered sampling loop to pulse reactants at ambient pressure into a flow reactor packed with a catalyst bed within the isothermal region of a heated furnace. The temporal evolution of effluent species is tracked using time-resolved molecular-beam time-of-flight mass spectrometry. We highlight the possibilities that this method has to offer by studying the complex bifunctional mechanism of ethane dehydroaromatization over an HZSM-5-supported platinum catalyst. We demonstrate that energy-tunable ionization sources, which facilitate isomer resolution, enable the measurement of the full mass spectral time-dependent system response. This includes the evolution of major products and mechanistically relevant reactive intermediates such as 1,3-butadiene and cyclopentadiene; these species have not previously been observed from this reaction. In additional studies, we also assess the role of platinum in the catalyst by examining temporal responses to ethane and ethylene feeds. Results show that two temporally distinct formation pathways exist for methane and benzene, and that their importance depends on both catalyst composition and reactant identity. Additionally, characteristics of catalyst deactivation are uniquely observable in the time-resolved mass spectral response, including the selective deactivation of a benzene formation pathway. The combination of time-of-flight mass spectrometry with tunable ionization enables the simultaneous observation of all effluents in a complex mixture of intermediates with isomer/isobar differentiation capabilities that can be applied to any complex reaction system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗