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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 361 records · Page 20

High Power ECR Ion Thruster Discharge Characterization

Electron cyclotron resonance (ECR) based ion thrusters with carbon based ion optics can potentially satisfy lifetime requirements for long duration missions (approximately 10 years) because grid erosion and cathode insert depletion issues are virtually eliminated. Though the ECR plasma discharge has been found to typically operate at slightly higher discharge losses than conventional DC ion thrusters (for high total thruster power applications), the discharge power fraction is small (less than 1 percent at 25 kW). In this regard, the benefits of increased life, low discharge plasma potentials, and reduced complexity are welcome tradeoffs for the associated discharge efficiency decrease. Presented here are results from discharge characterization of a large area ECR plasma source for gridded ion thruster applications. These measurements included load matching efficacy, bulk plasma properties via Langmuir probe, and plasma uniformity as measured using current probes distributed at the exit plane. A high degree of plasma uniformity was observed (flatness greater than 0.9). Additionally, charge state composition was qualitatively evaluated using emission spectroscopy. Plasma induced emission was dominated by xenon ion lines. No doubly charged xenon ions were detected.

Foster, John E.↗

ML-based Data Assimilation and History Matching: Application to the IBDP CCS Project

It is crucial to monitor the CO2 plume effectively throughout the life cycle of a geologic CO2 sequestration project to ensure safety and storage efficiency. However, the computational cost of existing data assimilation methods can be prohibitively expensive due to the complex physics with multi-component non-isothermal simulation and high dimensionality of large-scale reservoir models. We address this challenge by proposing an accelerated deep learning-based workflow for model calibration and prediction of CO2 plume evolution in the reservoir.The power and efficacy of our workflow is demonstrated by application to the Illinois Basin-Decatur Project (IBDP), a large-scale CO2 storage test in saline aquifer. The data assimilation process is implemented rapidly by the proposed workflow with given field measurements including distributed pressure and temperature sensing (DTS) data at an injection and a monitoring well. CO2 plume evolution is predicted by running the simulations of the calibrated reservoir models.

Nagao, Masahiro↗

Electronic versatility of vanadium in tris-chelates with redox-active ligands

Spectroscopic and computational examination of the neutral tris-dioxolene complex [V(dbcat) 3 ] (dbcat 2– = 3,6-di-tert-butylcatecholate) reveals a Class III mixed-valent ground state. The radical is stabilised by delocalisation across the ligands mediated by the energy matched d orbital manifold of the V(V) centre. Furthermore, this electronic structure is compared to the tris-dithiolene and tris-diimine analogues that possess V(IV) and V(II) ions, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Variability in surface ECG morphology: signal or noise?

Using data collected from canine models of acute myocardial ischemia, we investigated two issues of major relevance to electrocardiographic signal averaging: ECG epoch alignment, and the spectral characteristics of the beat-to-beat variability in ECG morphology. With initial digitization rates of 1 kHz, an iterative a posteriori matched filtering alignment scheme, and linear interpolation, we demonstrated that there is sufficient information in the body surface ECG to merit alignment to a precision of 0.1 msecs. Applying this technique to align QRS complexes and atrial pacing artifacts independently, we demonstrated that the conduction delay from atrial stimulus to ventricular activation may be so variable as to preclude using atrial pacing as an alignment mechanism, and that this variability in conduction time be modulated at the frequency of respiration and at a much lower frequency (0.02-0.03Hz). Using a multidimensional spectral technique, we investigated the beat-to-beat variability in ECG morphology, demonstrating that the frequency spectrum of ECG morphological variation reveals a readily discernable modulation at the frequency of respiration. In addition, this technique detects a subtle beat-to-beat alternation in surface ECG morphology which accompanies transient coronary artery occlusion. We conclude that physiologically important information may be stored in the variability in the surface electrocardiogram, and that this information is lost by conventional averaging techniques.

NASA Discipline Cardiopulmonary↗

A Vehicle Management End-to-End Testing and Analysis Platform for Validation of Mission and Fault Management Algorithms to Reduce Risk for NASA's Space Launch System

The development of the Space Launch System (SLS) launch vehicle requires cross discipline teams with extensive knowledge of launch vehicle subsystems, information theory, and autonomous algorithms dealing with all operations from pre-launch through on orbit operations. The characteristics of these systems must be matched with the autonomous algorithm monitoring and mitigation capabilities for accurate control and response to abnormal conditions throughout all vehicle mission flight phases, including precipitating safing actions and crew aborts. This presents a large complex systems engineering challenge being addressed in part by focusing on the specific subsystems handling of off-nominal mission and fault tolerance. Using traditional model based system and software engineering design principles from the Unified Modeling Language (UML), the Mission and Fault Management (M&FM) algorithms are crafted and vetted in specialized Integrated Development Teams composed of multiple development disciplines. NASA also has formed an M&FM team for addressing fault management early in the development lifecycle. This team has developed a dedicated Vehicle Management End-to-End Testbed (VMET) that integrates specific M&FM algorithms, specialized nominal and off-nominal test cases, and vendor-supplied physics-based launch vehicle subsystem models. The flexibility of VMET enables thorough testing of the M&FM algorithms by providing configurable suites of both nominal and off-nominal test cases to validate the algorithms utilizing actual subsystem models. The intent is to validate the algorithms and substantiate them with performance baselines for each of the vehicle subsystems in an independent platform exterior to flight software test processes. In any software development process there is inherent risk in the interpretation and implementation of concepts into software through requirements and test processes. Risk reduction is addressed by working with other organizations such as S&MA, Structures and Environments, GNC, Orion, the Crew Office, Flight Operations, and Ground Operations by assessing performance of the M&FM algorithms in terms of their ability to reduce Loss of Mission and Loss of Crew probabilities. In addition, through state machine and diagnostic modeling, analysis efforts investigate a broader suite of failure effects and detection and responses that can be tested in VMET and confirm that responses do not create additional risks or cause undesired states through interactive dynamic effects with other algorithms and systems. VMET further contributes to risk reduction by prototyping and exercising the M&FM algorithms early in their implementation and without any inherent hindrances such as meeting FSW processor scheduling constraints due to their target platform - ARINC 653 partitioned OS, resource limitations, and other factors related to integration with other subsystems not directly involved with M&FM. The plan for VMET encompasses testing the original M&FM algorithms coded in the same C++ language and state machine architectural concepts as that used by Flight Software. This enables the development of performance standards and test cases to characterize the M&FM algorithms and sets a benchmark from which to measure the effectiveness of M&FM algorithms performance in the FSW development and test processes. This paper is outlined in a systematic fashion analogous to a lifecycle process flow for engineering development of algorithms into software and testing. Section I describes the NASA SLS M&FM context, presenting the current infrastructure, leading principles, methods, and participants. Section II defines the testing philosophy of the M&FM algorithms as related to VMET followed by section III, which presents the modeling methods of the algorithms to be tested and validated in VMET. Its details are then further presented in section IV followed by Section V presenting integration, test status, and state analysis. Finally, section VI addresses the summary and forward directions followed by the appendices presenting relevant information on terminology and documentation.

Trevino, Luis↗

Modeling Phenological Controls on Carbon Dynamics in Dryland Sagebrush Ecosystems

Dryland ecosystems play an important role in determining how precipitation anomalies affect terrestrial carbonfluxes at regional to global scales. Thus, to understand how climate change may affect the global carbon cycle,we must also be able to understand and model its effects on dryland vegetation. Dynamic Global VegetationModels (DGVMs) are an important tool for modeling ecosystem dynamics, but they often struggle to reproduceseasonal patterns of plant productivity. Because the phenological niche of many plant species is linked to bothtotal productivity and competitive interactions with other plants, errors in how process-based models representphenology hinder our ability to predict climate change impacts. This may be particularly problematic in drylandecosystems where many species have developed a complex phenology in response to seasonal variability in bothmoisture and temperature. Here, we examine how uncertainty in key parameters as well as the structure ofexisting phenology routines affect the ability of a DGVM to match seasonal patterns of leaf area index (LAI) andgross primary productivity (GPP) across a temperature and precipitation gradient. First, we optimized modelparameters using a combination of site-level eddy covariance data and remotely-sensed LAI data. Second, wemodified the model to include a semi-deciduous phenology type and added flexibility to the representation ofgrass phenology. While optimizing parameters reduced model bias, the largest gains in model performance wereassociated with the development of our new representation of phenology. This modified model was able to bettercapture seasonal patterns of both leaf area index (R2=0.75) and gross primary productivity (R2=0.84), thoughits ability to estimate total annual GPP depended on using eddy covariance data for optimization. The new modelalso resulted in a more realistic outcome of modeled competition between grass and shrubs. These findingsdemonstrate the importance of improving how DGVMs represent phenology in order to accurately forecastclimate change impacts in dryland ecosystems.

Ecosystem model Phenology Parameter optimization E↗

Spatiotemporal Formation and Growth Kinetics of Polyelectrolyte Complex Micelles with Millisecond Resolution

We have directly observed the in situ self-assembly kinetics of polyelectrolyte complex (PEC) micelles by synchrotron time-resolved small-angle X-ray scattering, equipped with a stopped-flow device that provides millisecond temporal resolution. A synthesized neutral-charged diblock polycation and homopolyanion that we have previously investigated as a model charge-matched, core-shell micelle system were selected for this work. The initial micellization of the oppositely charged polyelectrolytes was completed within the dead time of mixing of 100 ms, followed by micelle growth and equilibration up to several seconds. By combining the structural evolution of the radius of gyration (R-g) with complementary molecular dynamics simulations, we show how the self-assemblies evolve incrementally in size over time through a two-step kinetic process: first, oppositely charged polyelectrolyte chains pair to form nascent aggregates that immediately assemble into spherical micelles, and second, these PEC micelles grow into larger micellar entities. Furthermore, this work has determined one possible kinetic pathway for the initial formation of PEC micelles, which provides useful physical insights for increasing fundamental understanding self-assembly dynamics, driven by polyelectrolyte complexation that occurs on ultrafast time scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Influence of topology optimization parameters on the mechanical response of an additively manufactured test structure

Topology Optimization (TO) determines a material distribution within a domain under given conditions and design constraints, and generally generates complex geometries as a result. Complementary to TO, Additive Manufacturing (AM) offers the ability to fabricate complex geometries which may be difficult to manufacture using traditional techniques such as milling. AM has been used in multiple industries including the medical devices area. Hence, TO may be used to create patient-matched devices where the mechanical response is catered to a particular patient. Furthermore, during a medical device regulatory 510(k) pathway, demonstrating that worst-cases are known and tested is critical to the review process. Using TO and AM to predict worst-case designs for subsequent performance testing may be challenging and does not appear to have been thoroughly explored. Investigating the effects of TO input parameters when AM is employed may be the first step in determining the feasibility of predicting these worst-cases.

36 MATERIALS SCIENCE↗

Progress Towards a Titanium-Zirconium-Molybdenum Alloy Coreblock Prototype Using Powder Bed Fusion

Microreactor designs make use of a coreblock for structural stability allowing for these devices to provide powder generation while being portable and inherently safe. In order to maximize energy output of the microreactors, materials must be able to withstand high temperature without melting and without substantial decreases in mechanical properties. As simultaneous projects looking at steels, graphite, and other materials are on-going, this work package will investigate titanium – zirconium – molybdenum alloy (TZM) as it allows for potentially higher microreactor operating temperatures than traditional reactor materials such as stainless steel. Notably, this alloy was developed in the 1960s for use in rockets and has a very high melting point (2623°C) but is difficult to form, machine and join. With limited needs in aerospace, literature is appropriately sparce in looking at the AM of TZM (examples include [1,2]). However, the properties appear to be an excellent match for the needs of the microreactor coreblock leading to the current project. In addition, small washers form the bulk of TZM parts needed in aerospace while the microreactor community was looking at larger, more complex parts. Therefore, AM of TZM is being explored to enable near – net shape of components with the needed complexity to impact the nuclear energy field.

36 MATERIALS SCIENCE↗

UltraSep Acoustic Separation Platform

UltraSep is an intelligent ultrasonic separation platform that transforms solid–liquid separation through real-time eigenfrequency resonance locking and ultra-low power energy optimization. By dynamically matching ultrasonic output to system resonance while maximizing particulate removal per unit of applied energy, UltraSep replaces centrifugation and fouling-prone filtration with precision-controlled acoustic forces that significantly reduce power consumption, mechanical complexity, and operating cost while improving recovery performance. This integrated platform unites patented resonance-based acoustic control and energy-per-removal optimization with chemistry-enhanced separation and proprietary system software into a scalable, high-impact commercial technology.

42 ENGINEERING↗

Applications of high thermal conductivity composites to electronics and spacecraft thermal design

Recently, high thermal conductivity graphite fiber-reinforced metal matrix composites (MMCs) have become available that can save weight over present methods of heat conduction. Another significant advantage is that these materials can be used without the plumbing and testing complexities that accompany the use of liquid heat pipes. A spinoff of this research was the development of other MMCs as electronic device heat sinks. These use particulates rather than fibers and are formulated to match the coefficient of thermal expansion of electronic substrates in order to alleviate thermally induced stresses. The development of both types of these materials as viable weight-saving substitutes for the traditional methods of thermal control for electronics packaging and also for spacecraft thermal control applications are the subjects of this report.

Sharp, G. Richard↗

Fast Parallel Computation Of Manipulator Inverse Dynamics

Method for fast parallel computation of inverse dynamics problem, essential for real-time dynamic control and simulation of robot manipulators, undergoing development. Enables exploitation of high degree of parallelism and, achievement of significant computational efficiency, while minimizing various communication and synchronization overheads as well as complexity of required computer architecture. Universal real-time robotic controller and simulator (URRCS) consists of internal host processor and several SIMD processors with ring topology. Architecture modular and expandable: more SIMD processors added to match size of problem. Operate asynchronously and in MIMD fashion.

Fijany, Amir↗

Mobile robot exploration and navigation of indoor spaces using sonar and vision

Integration of skills into an autonomous robot that performs a complex task is described. Time constraints prevented complete integration of all the described skills. The biggest problem was tuning the sensor-based region-finding algorithm to the environment involved. Since localization depended on matching regions found with the a priori map, the robot became lost very quickly. If the low level sensing of the world is not working, then high level reasoning or map making will be unsuccessful.

Kortenkamp, David↗

Visualization of Flows in Packed Beds of Twisted Tapes

A videotape presentation of the flow field in a packed bed of 48 twisted tapes which can be simulated by very thin virtual cylinders has been assembled. The indices of refraction of the oil and the Lucite twisted tapes were closely matched, and the flow was seeded with magnesium oxide particles. Planar laser light projected the flow field in two dimensions both along and transverse to the flow axis. The flow field was three dimensional and complex to describe, yet the most prominent finding was flow threads. It appeared that axial flow spiraled along either within the confines of a virtual cylindrical boundary or within the exterior region, between the tangency points, of the virtual cylinders. Random packing and bed voids created vortices and disrupted the laminar flow but minimized the entrance effects. The flow-pressure drops in the packed bed fell below the Ergun model for porous-media flows. Single-twisted-tape results of Smithberg and Landis (1964) were used to guide the analysis. In appendix A the results of several investigators are scaled to the Ergun model. Further investigations including different geometric configurations, computational fluid dynamic (CFD) gridding, and analysis are required.

Hendricks, R. C.↗

Flow Visualizations in a Packed Bed of Twisted Tapes

A videotape presentation of the flow field in a packed bed of 48 twisted tapes which can be simulated by very thin virtual cylinders has been assembled. The indices of refraction of the oil and the Lucite twisted tapes were closely matched, and the flow was seeded with magnesium oxide particles. Planar laser light projected the flow field in two dimensions both along and transverse to the flow axis. The flow field was three dimensional and complex to describe, yet the most prominent finding was flow threads. It appeared that axial flow spiraled along either within the confines of a virtual cylindrical boundary or within the exterior region, between the tangency points, of the virtual cylinders. Random packing and bed voids created vortices and disrupted the laminar flow but minimized the entrance effects. The flow-pressure drops in the packed bed fell below the Ergun model for porous-media flows. Single-twisted-tape results of Smithberg and Landis (1964) were used to guide the analysis. In appendix A the results of several investigators are scaled to the Ergun model. Further investigations including different geometric configurations, computational fluid dynamic (CFD) gridding, and analysis are required.

Hendricks, R. C.↗

A Vehicle Management End-to-End Testing and Analysis Platform for Validation of Mission and Fault Management Algorithms to Reduce Risk for NASAs Space Launch System

The engineering development of the National Aeronautics and Space Administration's (NASA) new Space Launch System (SLS) requires cross discipline teams with extensive knowledge of launch vehicle subsystems, information theory, and autonomous algorithms dealing with all operations from pre-launch through on orbit operations. The nominal and off-nominal characteristics of SLS's elements and subsystems must be understood and matched with the autonomous algorithm monitoring and mitigation capabilities for accurate control and response to abnormal conditions throughout all vehicle mission flight phases, including precipitating safing actions and crew aborts. This presents a large and complex systems engineering challenge, which is being addressed in part by focusing on the specific subsystems involved in the handling of off-nominal mission and fault tolerance with response management. Using traditional model-based system and software engineering design principles from the Unified Modeling Language (UML) and Systems Modeling Language (SysML), the Mission and Fault Management (M&FM) algorithms for the vehicle are crafted and vetted in Integrated Development Teams (IDTs) composed of multiple development disciplines such as Systems Engineering (SE), Flight Software (FSW), Safety and Mission Assurance (S&MA) and the major subsystems and vehicle elements such as Main Propulsion Systems (MPS), boosters, avionics, Guidance, Navigation, and Control (GNC), Thrust Vector Control (TVC), and liquid engines. These model-based algorithms and their development lifecycle from inception through FSW certification are an important focus of SLS's development effort to further ensure reliable detection and response to off-nominal vehicle states during all phases of vehicle operation from pre-launch through end of flight. To test and validate these M&FM algorithms a dedicated test-bed was developed for full Vehicle Management End-to-End Testing (VMET). For addressing fault management (FM) early in the development lifecycle for the SLS program, NASA formed the M&FM team as part of the Integrated Systems Health Management and Automation Branch under the Spacecraft Vehicle Systems Department at the Marshall Space Flight Center (MSFC). To support the development of the FM algorithms, the VMET developed by the M&FM team provides the ability to integrate the algorithms, perform test cases, and integrate vendor-supplied physics-based launch vehicle (LV) subsystem models. Additionally, the team has developed processes for implementing and validating the M&FM algorithms for concept validation and risk reduction. The flexibility of the VMET capabilities enables thorough testing of the M&FM algorithms by providing configurable suites of both nominal and off-nominal test cases to validate the developed algorithms utilizing actual subsystem models such as MPS, GNC, and others. One of the principal functions of VMET is to validate the M&FM algorithms and substantiate them with performance baselines for each of the target vehicle subsystems in an independent platform exterior to the flight software test and validation processes. In any software development process there is inherent risk in the interpretation and implementation of concepts from requirements and test cases into flight software compounded with potential human errors throughout the development and regression testing lifecycle. Risk reduction is addressed by the M&FM group but in particular by the Analysis Team working with other organizations such as S&MA, Structures and Environments, GNC, Orion, Crew Office, Flight Operations, and Ground Operations by assessing performance of the M&FM algorithms in terms of their ability to reduce Loss of Mission (LOM) and Loss of Crew (LOC) probabilities. In addition, through state machine and diagnostic modeling, analysis efforts investigate a broader suite of failure effects and associated detection and responses to be tested in VMET to ensure reliable failure detection, and confirm responses do not create additional risks or cause undesired states through interactive dynamic effects with other algorithms and systems. VMET further contributes to risk reduction by prototyping and exercising the M&FM algorithms early in their implementation and without any inherent hindrances such as meeting FSW processor scheduling constraints due to their target platform - the ARINC 6535-partitioned Operating System, resource limitations, and other factors related to integration with other subsystems not directly involved with M&FM such as telemetry packing and processing. The baseline plan for use of VMET encompasses testing the original M&FM algorithms coded in the same C++ language and state machine architectural concepts as that used by FSW. This enables the development of performance standards and test cases to characterize the M&FM algorithms and sets a benchmark from which to measure their effectiveness and performance in the exterior FSW development and test processes. This paper is outlined in a systematic fashion analogous to a lifecycle process flow for engineering development of algorithms into software and testing. Section I describes the NASA SLS M&FM context, presenting the current infrastructure, leading principles, methods, and participants. Section II defines the testing philosophy of the M&FM algorithms as related to VMET followed by section III, which presents the modeling methods of the algorithms to be tested and validated in VMET. Its details are then further presented in section IV followed by Section V presenting integration, test status, and state analysis. Finally, section VI addresses the summary and forward directions followed by the appendices presenting relevant information on terminology and documentation.

Trevino, Luis↗

A Vehicle Management End-to-End Testing and Analysis Platform for Validation of Mission and Fault Management Algorithms to Reduce Risk for NASA's Space Launch System

The engineering development of the new Space Launch System (SLS) launch vehicle requires cross discipline teams with extensive knowledge of launch vehicle subsystems, information theory, and autonomous algorithms dealing with all operations from pre-launch through on orbit operations. The characteristics of these spacecraft systems must be matched with the autonomous algorithm monitoring and mitigation capabilities for accurate control and response to abnormal conditions throughout all vehicle mission flight phases, including precipitating safing actions and crew aborts. This presents a large and complex system engineering challenge, which is being addressed in part by focusing on the specific subsystems involved in the handling of off-nominal mission and fault tolerance with response management. Using traditional model based system and software engineering design principles from the Unified Modeling Language (UML) and Systems Modeling Language (SysML), the Mission and Fault Management (M&FM) algorithms for the vehicle are crafted and vetted in specialized Integrated Development Teams (IDTs) composed of multiple development disciplines such as Systems Engineering (SE), Flight Software (FSW), Safety and Mission Assurance (S&MA) and the major subsystems and vehicle elements such as Main Propulsion Systems (MPS), boosters, avionics, Guidance, Navigation, and Control (GNC), Thrust Vector Control (TVC), and liquid engines. These model based algorithms and their development lifecycle from inception through Flight Software certification are an important focus of this development effort to further insure reliable detection and response to off-nominal vehicle states during all phases of vehicle operation from pre-launch through end of flight. NASA formed a dedicated M&FM team for addressing fault management early in the development lifecycle for the SLS initiative. As part of the development of the M&FM capabilities, this team has developed a dedicated testbed that integrates specific M&FM algorithms, specialized nominal and off-nominal test cases, and vendor-supplied physics-based launch vehicle subsystem models. Additionally, the team has developed processes for implementing and validating these algorithms for concept validation and risk reduction for the SLS program. The flexibility of the Vehicle Management End-to-end Testbed (VMET) enables thorough testing of the M&FM algorithms by providing configurable suites of both nominal and off-nominal test cases to validate the developed algorithms utilizing actual subsystem models such as MPS. The intent of VMET is to validate the M&FM algorithms and substantiate them with performance baselines for each of the target vehicle subsystems in an independent platform exterior to the flight software development infrastructure and its related testing entities. In any software development process there is inherent risk in the interpretation and implementation of concepts into software through requirements and test cases into flight software compounded with potential human errors throughout the development lifecycle. Risk reduction is addressed by the M&FM analysis group working with other organizations such as S&MA, Structures and Environments, GNC, Orion, the Crew Office, Flight Operations, and Ground Operations by assessing performance of the M&FM algorithms in terms of their ability to reduce Loss of Mission and Loss of Crew probabilities. In addition, through state machine and diagnostic modeling, analysis efforts investigate a broader suite of failure effects and associated detection and responses that can be tested in VMET to ensure that failures can be detected, and confirm that responses do not create additional risks or cause undesired states through interactive dynamic effects with other algorithms and systems. VMET further contributes to risk reduction by prototyping and exercising the M&FM algorithms early in their implementation and without any inherent hindrances such as meeting FSW processor scheduling constraints due to their target platform - ARINC 653 partitioned OS, resource limitations, and other factors related to integration with other subsystems not directly involved with M&FM such as telemetry packing and processing. The baseline plan for use of VMET encompasses testing the original M&FM algorithms coded in the same C++ language and state machine architectural concepts as that used by Flight Software. This enables the development of performance standards and test cases to characterize the M&FM algorithms and sets a benchmark from which to measure the effectiveness of M&FM algorithms performance in the FSW development and test processes.

Trevino, Luis↗

The Relaxation Matrix for Symmetric Tops with Inversion Symmetry. I. Effects of Line Coupling on Self-Broadened v (sub 1) and Pure Rotational Bands of NH3

The Robert-Bonamy formalism has been commonly used to calculate half-widths and shifts of spectral lines for decades. This formalism is based on several approximations. Among them, two have not been fully addressed: the isolated line approximation and the neglect of coupling between the translational and internal motions. Recently, we have shown that the isolated line approximation is not necessary in developing semi-classical line shape theories. Based on this progress, we have been able to develop a new formalism that enables not only to reduce uncertainties on calculated half-widths and shifts, but also to model line mixing effects on spectra starting from the knowledge of the intermolecular potential. In our previous studies, the new formalism had been applied to linear and asymmetric-top molecules. In the present study, the method has been extended to symmetric-top molecules with inversion symmetry. As expected, the inversion splitting induces a complete failure of the isolated line approximation. We have calculated the complex relaxation matrices of selfbroadened NH3. The half-widths and shifts in the ν1 and the pure rotational bands are reported in the present paper. When compared with measurements, the calculated half-widths match the experimental data very well, since the inapplicable isolated line approximation has been removed. With respect to the shifts, only qualitative results are obtained and discussed. Calculated off-diagonal elements of the relaxation matrix and a comparison with the observed line mixing effects are reported in the companion paper (Paper II).

Trajectory models↗