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At least 793 records · Page 44

Integrated Computational Materials Engineering Development of Advanced High Strength Steel for Lightweight Vehicles

The goal of the ICME 3GAHSS project was to successfully demonstrate the applicability of Integrated Computational Materials Engineering (ICME) for the development and deployment of third generation advanced high strength steels (3GAHSS) for immediate weight reduction in passenger vehicles. The ICME approach integrated results from well-established computational and experimental methodologies to develop a suite of material constitutive models (deformation and failure), manufacturing process and performance simulation modules, a properties database, as well as the computational environment linking them together for both performance prediction and material optimization. This is the Final Report for the ICME 3GAHSS project, which achieved the fol-lowing objectives: 1) Developed a 3GAHSS ICME model, which includes atomistic, crystal plasticity, state variable and forming models. The 3GAHSS model was implemented in commercially available LS-DYNA and a user guide was developed to facilitate use of the model. 2) Developed and produced two 3GAHSS alloys using two different chemistries and manufacturing processes, for use in calibrating and validating the 3GAHSS ICME Model. 3) Optimized the design of an automotive subassembly by substituting 3GAHSS for AHSS yielding a design that met or exceeded all baseline performance requirements with a 30% mass savings. A technical cost model was also developed to estimate the cost per pound of weight saved when substituting 3GAHSS for AHSS. The project demonstrated the potential for 3GAHSS to achieve up to 30% weight savings in an automotive structure at a cost penalty of up to $0.32 to $1.26 per pound of weight saved. The 3GAHSS ICME Model enables the user to design 3GAHSS to desired mechanical properties in terms of strength and ductility.

36 MATERIALS SCIENCE↗

An Assessment of the Ability of Potential Space-Borne Instruments to Resolve Spatial and Temporal Variability of Atmospheric Carbon Dioxide

Mounting concern regarding the possibility that increasing carbon dioxide concentrations will initiate climate change has stimulated interest in the feasibility of measuring CO2 mixing ratios from satellites. Currently, the most comprehensive set of atmospheric CO2 data is from the NOAA CMDL cooperative air sampling network, consisting of more than 40 sites where flasks of air are collected approximately weekly. Sporadic observations in the troposphere and stratosphere from airborne in situ and flask samplers are also available. Although the surface network is extensive, there is a dearth of data in the Southern Hemisphere and most of the stations were intentionally placed in remote areas, far from major sources. Sufficiently precise satellite observations with adequate spatial and temporal resolution would substantially increase our knowledge of the atmospheric CO2 distribution and would undoubtedly lead to improved understanding of the global carbon budget. We use a 3-D chemical transport model to investigate the ability of potential satellite instruments with a variety of orbits, horizontal resolution and vertical weighting functions to capture the variation in the modeled CO2 fields. The model is driven by analyzed winds from the Goddard Data Assimilation Office. Simulated CO2 fields are compared with existing surface and aircraft data, and the effects of the model convection scheme and representation of the planetary boundary layer are considered.

Andrews, Arlyn E.↗

An Assessment of the Ability of Potential Spaceborne Instruments to Resolve Spatial and Temporal Variability of Atmospheric Carbon Dioxide

Mounting concern regarding the possibility that increasing carbon dioxide concentrations will initiate climate change has stimulated interest in the feasibility of measuring CO2 mixing ratios from satellites. Currently, the most comprehensive set of atmospheric CO2 data is from the NOAA CMDL cooperative air sampling network, consisting of more than 40 sites where flasks of air are collected approximately weekly. Sporadic observations in the troposphere and stratosphere from airborne in situ and flask samplers are also available. Although the surface network is extensive, there is a dearth of data in the Southern Hemisphere and most of the stations were intentionally placed in remote areas, far from major sources. Sufficiently precise satellite observations with adequate spatial and temporal resolution would substantially increase our knowledge of the atmospheric CO2 distribution and would undoubtedly lead to improved understanding of the global carbon budget. We use a 3-D chemical transport model to investigate the ability of potential satellite instruments with a variety of orbits, horizontal resolution and vertical weighting functions to capture the variation in the modeled CO2 fields. The model is driven by analyzed winds from the Goddard Data Assimilation Office. Simulated CO2 fields are compared with existing surface and aircraft data, and the effects of the model convection scheme and representation of the planetary boundary layer are considered.

Andrews, Arlyn E.↗

NDARC NASA Design and Analysis of Rotorcraft

The NASA Design and Analysis of Rotorcraft (NDARC) software is an aircraft system analysis tool intended to support both conceptual design efforts and technology impact assessments. The principal tasks are to design (or size) a rotorcraft to meet specified requirements, including vertical takeoff and landing (VTOL) operation, and then analyze the performance of the aircraft for a set of conditions. For broad and lasting utility, it is important that the code have the capability to model general rotorcraft configurations, and estimate the performance and weights of advanced rotor concepts. The architecture of the NDARC code accommodates configuration flexibility; a hierarchy of models; and ultimately multidisciplinary design, analysis, and optimization. Initially the software is implemented with lowfidelity models, typically appropriate for the conceptual design environment. An NDARC job consists of one or more cases, each case optionally performing design and analysis tasks. The design task involves sizing the rotorcraft to satisfy specified design conditions and missions. The analysis tasks can include off-design mission performance calculation, flight performance calculation for point operating conditions, and generation of subsystem or component performance maps. For analysis tasks, the aircraft description can come from the sizing task, from a previous case or a previous NDARC job, or be independently generated (typically the description of an existing aircraft). The aircraft consists of a set of components, including fuselage, rotors, wings, tails, and propulsion. For each component, attributes such as performance, drag, and weight can be calculated; and the aircraft attributes are obtained from the sum of the component attributes. Description and analysis of conventional rotorcraft configurations is facilitated, while retaining the capability to model novel and advanced concepts. Specific rotorcraft configurations considered are single main-rotor and tailrotor helicopter; tandem helicopter; coaxial helicopter; and tiltrotors. The architecture of the code accommodates addition of new or higher-fidelity attribute models for a component, as well as addition of new components.

Johnson, Wayne R.↗

NDARC - NASA Design and Analysis of Rotorcraft

The NASA Design and Analysis of Rotorcraft (NDARC) software is an aircraft system analysis tool that supports both conceptual design efforts and technology impact assessments. The principal tasks are to design (or size) a rotorcraft to meet specified requirements, including vertical takeoff and landing (VTOL) operation, and then analyze the performance of the aircraft for a set of conditions. For broad and lasting utility, it is important that the code have the capability to model general rotorcraft configurations, and estimate the performance and weights of advanced rotor concepts. The architecture of the NDARC code accommodates configuration flexibility, a hierarchy of models, and ultimately multidisciplinary design, analysis, and optimization. Initially the software is implemented with low-fidelity models, typically appropriate for the conceptual design environment. An NDARC job consists of one or more cases, each case optionally performing design and analysis tasks. The design task involves sizing the rotorcraft to satisfy specified design conditions and missions. The analysis tasks can include off-design mission performance calculation, flight performance calculation for point operating conditions, and generation of subsystem or component performance maps. For analysis tasks, the aircraft description can come from the sizing task, from a previous case or a previous NDARC job, or be independently generated (typically the description of an existing aircraft). The aircraft consists of a set of components, including fuselage, rotors, wings, tails, and propulsion. For each component, attributes such as performance, drag, and weight can be calculated; and the aircraft attributes are obtained from the sum of the component attributes. Description and analysis of conventional rotorcraft configurations is facilitated, while retaining the capability to model novel and advanced concepts. Specific rotorcraft configurations considered are single-main-rotor and tail-rotor helicopter, tandem helicopter, coaxial helicopter, and tiltrotor. The architecture of the code accommodates addition of new or higher-fidelity attribute models for a component, as well as addition of new components.

Analysis↗

NDARC NASA Design and Analysis of Rotorcraft - Input, Appendix 2

The NASA Design and Analysis of Rotorcraft (NDARC) software is an aircraft system analysis tool that supports both conceptual design efforts and technology impact assessments. The principal tasks are to design (or size) a rotorcraft to meet specified requirements, including vertical takeoff and landing (VTOL) operation, and then analyze the performance of the aircraft for a set of conditions. For broad and lasting utility, it is important that the code have the capability to model general rotorcraft configurations, and estimate the performance and weights of advanced rotor concepts. The architecture of the NDARC code accommodates configuration exibility, a hierarchy of models, and ultimately multidisciplinary design, analysis, and optimization. Initially the software is implemented with low-fidelity models, typically appropriate for the conceptual design environment. An NDARC job consists of one or more cases, each case optionally performing design and analysis tasks. The design task involves sizing the rotorcraft to satisfy specified design conditions and missions. The analysis tasks can include off-design mission performance calculation, flight performance calculation for point operating conditions, and generation of subsystem or component performance maps. For analysis tasks, the aircraft description can come from the sizing task, from a previous case or a previous NDARC job, or be independently generated (typically the description of an existing aircraft). The aircraft consists of a set of components, including fuselage, rotors, wings, tails, and propulsion. For each component, attributes such as performance, drag, and weight can be calculated; and the aircraft attributes are obtained from the sum of the component attributes. Description and analysis of conventional rotorcraft configurations is facilitated, while retaining the capability to model novel and advanced concepts. Specific rotorcraft configurations considered are single-main-rotor and tail-rotor helicopter, tandem helicopter, coaxial helicopter, and tilt-rotor. The architecture of the code accommodates addition of new or higher-fidelity attribute models for a component, as well as addition of new components.

Appendix↗

NDARC NASA Design and Analysis of Rotorcraft Theory Appendix 1

The NASA Design and Analysis of Rotorcraft (NDARC) software is an aircraft system analysis tool that supports both conceptual design efforts and technology impact assessments. The principal tasks are to design (or size) a rotorcraft to meet specified requirements, including vertical takeoff and landing (VTOL) operation, and then analyze the performance of the aircraft for a set of conditions. For broad and lasting utility, it is important that the code have the capability to model general rotorcraft configurations, and estimate the performance and weights of advanced rotor concepts. The architecture of the NDARC code accommodates configuration flexibility, a hierarchy of models, and ultimately multidisciplinary design, analysis, and optimization. Initially the software is implemented with low-fidelity models, typically appropriate for the conceptual design environment. An NDARC job consists of one or more cases, each case optionally performing design and analysis tasks. The design task involves sizing the rotorcraft to satisfy specified design conditions and missions. The analysis tasks can include off-design mission performance calculation, flight performance calculation for point operating conditions, and generation of subsystem or component performance maps. For analysis tasks, the aircraft description can come from the sizing task, from a previous case or a previous NDARC job, or be independently generated (typically the description of an existing aircraft). The aircraft consists of a set of components, including fuselage, rotors, wings, tails, and propulsion. For each component, attributes such as performance, drag, and weight can be calculated; and the aircraft attributes are obtained from the sum of the component attributes. Description and analysis of conventional rotorcraft configurations is facilitated, while retaining the capability to model novel and advanced concepts. Specific rotorcraft configurations considered are single-main-rotor and tail-rotor helicopter, tandem helicopter, coaxial helicopter, and tiltrotor. The architecture of the code accommodates addition of new or higher-fidelity attribute models for a component, as well as addition of new components.

Design and Analysis↗

NDARC: NASA Design and Analysis of Rotorcraft: Theory - Appendix 3

The NASA Design and Analysis of Rotorcraft (NDARC) software is an aircraft system analysis tool that supports both conceptual design efforts and technology impact assessments. The principal tasks are to design (or size) a rotorcraft to meet specified requirements, including vertical takeoff and landing (VTOL) operation, and then analyze the performance of the aircraft for a set of conditions. For broad and lasting utility, it is important that the code have the capability to model general rotorcraft configurations, and estimate the performance and weights of advanced rotor concepts. The architecture of the NDARC code accommodates configuration flexibility, a hierarchy of models, and ultimately multidisciplinary design, analysis, and optimization. Initially the software is implemented with low-fidelity models, typically appropriate for the conceptual design environment. An NDARC job consists of one or more cases, each case optionally performing design and analysis tasks. The design task involves sizing the rotorcraft to satisfy specified design conditions and missions. The analysis tasks can include off-design mission performance calculation, flight performance calculation for point operating conditions, and generation of subsystem or component performance maps. For analysis tasks, the aircraft description can come from the sizing task, from a previous case or a previous NDARC job, or be independently generated (typically the description of an existing aircraft). The aircraft consists of a set of components, including fuselage, rotors, wings, tails, and propulsion. For each component, attributes such as performance, drag, and weight can be calculated; and the aircraft attributes are obtained from the sum of the component attributes. Description and analysis of conventional rotorcraft configurations is facilitated, while retaining the capability to model novel and advanced concepts. Specific rotorcraft configurations considered are single-main-rotor and tail-rotor helicopter, tandem helicopter, coaxial helicopter, and tiltrotor. The architecture of the code accommodates addition of new or higher-fidelity attribute models for a component, as well as addition of new components.

Rotorcraft Theory↗

NDARC NASA Design and Analysis of Rotorcraft: Theory - Appendix 5

The NASA Design and Analysis of Rotorcraft (NDARC) software is an aircraft system analysis tool that supports both conceptual design efforts and technology impact assessments. The principal tasks are to design (or size) a rotorcraft to meet specified requirements, including vertical takeoff and landing (VTOL) operation, and then analyze the performance of the aircraft for a set of conditions. For broad and lasting utility, it is important that the code have the capability to model general rotorcraft configurations, and estimate the performance and weights of advanced rotor concepts. The architecture of the NDARC code accommodates configuration flexibility, a hierarchy of models, and ultimately multidisciplinary design, analysis, and optimization. Initially the software is implemented with low-fidelity models, typically appropriate for the conceptual design environment. An NDARC job consists of one or more cases, each case optionally performing design and analysis tasks. The design task involves sizing the rotorcraft to satisfy specified design conditions and missions. The analysis tasks can include off-design mission performance calculation, flight performance calculation for point operating conditions, and generation of subsystem or component performance maps. For analysis tasks, the aircraft description can come from the sizing task, from a previous case or a previous NDARC job, or be independently generated (typically the description of an existing aircraft). The aircraft consists of a set of components, including fuselage, rotors, wings, tails, and propulsion. For each component, attributes such as performance, drag, and weight can be calculated; and the aircraft attributes are obtained from the sum of the component attributes. Description and analysis of conventional rotorcraft configurations is facilitated, while retaining the capability to model novel and advanced concepts. Specific rotorcraft configurations considered are single-main-rotor and tail-rotor helicopter, tandem helicopter, coaxial helicopter, and tiltrotor. The architecture of the code accommodates addition of new or higher-fidelity attribute models for a component, as well as addition of new components.

Appendix↗

NDARC NASA Design and Analysis of Rotorcraft: Input - Appendix 6

The NASA Design and Analysis of Rotorcraft (NDARC) software is an aircraft system analysis tool that supports both conceptual design efforts and technology impact assessments. The principal tasks are to design (or size) a rotorcraft to meet specified requirements, including vertical takeoff and landing (VTOL) operation, and then analyze the performance of the aircraft for a set of conditions. For broad and lasting utility, it is important that the code have the capability to model general rotorcraft configurations, and estimate the performance and weights of advanced rotor concepts. The architecture of the NDARC code accommodates configuration flexibility, a hierarchy of models, and ultimately multidisciplinary design, analysis, and optimization. Initially the software is implemented with low-fidelity models, typically appropriate for the conceptual design environment. An NDARC job consists of one or more cases, each case optionally performing design and analysis tasks. The design task involves sizing the rotorcraft to satisfy specified design conditions and missions. The analysis tasks can include off-design mission performance calculation, flight performance calculation for point operating conditions, and generation of subsystem or component performance maps. For analysis tasks, the aircraft description can come from the sizing task, from a previous case or a previous NDARC job, or be independently generated (typically the description of an existing aircraft). The aircraft consists of a set of components, including fuselage, rotors, wings, tails, and propulsion. For each component, attributes such as performance, drag, and weight can be calculated; and the aircraft attributes are obtained from the sum of the component attributes. Description and analysis of conventional rotorcraft configurations is facilitated, while retaining the capability to model novel and advanced concepts. Specific rotorcraft configurations considered are single-main-rotor and tail-rotor helicopter, tandem helicopter, coaxial helicopter, and tiltrotor. The architecture of the code accommodates addition of new or higher-fidelity attribute models for a component, as well as addition of new components.

Input↗

NDARC NASA Design and Analysis of Rotorcraft - Theory, Appendix 7

The NASA Design and Analysis of Rotorcraft (NDARC) software is an aircraft system analysis tool that supports both conceptual design efforts and technology impact assessments. The principal tasks are to design (or size) a rotorcraft to meet specified requirements, including vertical takeoff and landing (VTOL) operation, and then analyze the performance of the aircraft for a set of conditions. For broad and lasting utility, it is important that the code have the capability to model general rotorcraft configurations, and estimate the performance and weights of advanced rotor concepts. The architecture of the NDARC code accommodates configuration flexibility, a hierarchy of models, and ultimately multidisciplinary design, analysis, and optimization. Initially the software is implemented with low-fidelity models, typically appropriate for the conceptual design environment. An NDARC job consists of one or more cases, each case optionally performing design and analysis tasks. The design task involves sizing the rotorcraft to satisfy specified design conditions and missions. The analysis tasks can include off-design mission performance calculation, flight performance calculation for point operating conditions, and generation of subsystem or component performance maps. For analysis tasks, the aircraft description can come from the sizing task, from a previous case or a previous NDARC job, or be independently generated (typically the description of an existing aircraft). The aircraft consists of a set of components, including fuselage, rotors, wings, tails, and propulsion. For each component, attributes such as performance, drag, and weight can be calculated; and the aircraft attributes are obtained from the sum of the component attributes. Description and analysis of conventional rotorcraft configurations is facilitated, while retaining the capability to model novel and advanced concepts. Specific rotorcraft configurations considered are single-main-rotor and tail-rotor helicopter, tandem helicopter, coaxial helicopter, and tiltrotor. The architecture of the code accommodates addition of new or higher-fidelity attribute models for a component, as well as addition of new components.

Appendix 7↗

NDARC NASA Design and Analysis of Rotorcraft - Input, Appendix 8

The NASA Design and Analysis of Rotorcraft (NDARC) software is an aircraft system analysis tool that supports both conceptual design efforts and technology impact assessments. The principal tasks are to design (or size) a rotorcraft to meet specified requirements, including vertical takeoff and landing (VTOL) operation, and then analyze the performance of the aircraft for a set of conditions. For broad and lasting utility, it is important that the code have the capability to model general rotorcraft configurations, and estimate the performance and weights of advanced rotor concepts. The architecture of the NDARC code accommodates configuration flexibility, a hierarchy of models, and ultimately multidisciplinary design, analysis, and optimization. Initially the software is implemented with low-fidelity models, typically appropriate for the conceptual design environment. An NDARC job consists of one or more cases, each case optionally performing design and analysis tasks. The design task involves sizing the rotorcraft to satisfy specified design conditions and missions. The analysis tasks can include off-design mission performance calculation, flight performance calculation for point operating conditions, and generation of subsystem or component performance maps. For analysis tasks, the aircraft description can come from the sizing task, from a previous case or a previous NDARC job, or be independently generated (typically the description of an existing aircraft). The aircraft consists of a set of components, including fuselage, rotors, wings, tails, and propulsion. For each component, attributes such as performance, drag, and weight can be calculated; and the aircraft attributes are obtained from the sum of the component attributes. Description and analysis of conventional rotorcraft configurations is facilitated, while retaining the capability to model novel and advanced concepts. Specific rotorcraft configurations considered are single-main-rotor and tail-rotor helicopter, tandem helicopter, coaxial helicopter, and tiltrotor. The architecture of the code accommodates addition of new or higher-fidelity attribute models for a component, as well as addition of new components.

Design and Analysis↗

NDARC NASA Design and Analysis of Rotorcraft - Input, Appendix 10

The NASA Design and Analysis of Rotorcraft (NDARC) software is an aircraft system analysis tool that supports both conceptual design efforts and technology impact assessments. The principal tasks are to design (or size) a rotorcraft to meet specified requirements, including vertical takeoff and landing (VTOL) operation, and then analyze the performance of the aircraft for a set of conditions. For broad and lasting utility, it is important that the code have the capability to model general rotorcraft configurations, and estimate the performance and weights of advanced rotor concepts. The architecture of the NDARC code accommodates configuration flexibility, a hierarchy of models, and ultimately multidisciplinary design, analysis, and optimization. Initially the software is implemented with low-fidelity models, typically appropriate for the conceptual design environment. An NDARC job consists of one or more cases, each case optionally performing design and analysis tasks. The design task involves sizing the rotorcraft to satisfy specified design conditions and missions. The analysis tasks can include off-design mission performance calculation, flight performance calculation for point operating conditions, and generation of subsystem or component performance maps. For analysis tasks, the aircraft description can come from the sizing task, from a previous case or a previous NDARC job, or be independently generated (typically the description of an existing aircraft). The aircraft consists of a set of components, including fuselage, rotors, wings, tails, and propulsion. For each component, attributes such as performance, drag, and weight can be calculated; and the aircraft attributes are obtained from the sum of the component attributes. Description and analysis of conventional rotorcraft configurations is facilitated, while retaining the capability to model novel and advanced concepts. Specific rotorcraft configurations considered are single-main-rotor and tail-rotor helicopter, tandem helicopter, coaxial helicopter, and tiltrotor. The architecture of the code accommodates addition of new or higher-fidelity attribute models for a component, as well as addition of new components.

NDARC↗

NDARC - NASA Design and Analysis of Rotorcraft: Theory - Vol 1

The NASA Design and Analysis of Rotorcraft (NDARC) software is an aircraft system analysis tool that supports both conceptual design efforts and technology impact assessments. The principal tasks are to design (or size) a rotorcraft to meet specified requirements, including vertical takeoff and landing (VTOL) operation, and then analyze the performance of the aircraft for a set of conditions. For broad and lasting utility, it is important that the code have the capability to model general rotorcraft configurations, and estimate the performance and weights of advanced rotor concepts. The architecture of the NDARC code accommodates configuration flexibility, a hierarchy of models, and ultimately multidisciplinary design, analysis, and optimization. Initially the software is implemented with low-fidelity models, typically appropriate for the conceptual design environment. An NDARC job consists of one or more cases, each case optionally performing design and analysis tasks. The design task involves sizing the rotorcraft to satisfy specified design conditions and missions. The analysis tasks can include off-design mission performance calculation, flight performance calculation for point operating conditions, and generation of subsystem or component performance maps. For analysis tasks, the aircraft description can come from the sizing task, from a previous case or a previous NDARC job, or be independently generated (typically the description of an existing aircraft). The aircraft consists of a set of components, including fuselage, rotors, wings, tails, and propulsion. For each component, attributes such as performance, drag, and weight can be calculated; and the aircraft attributes are obtained from the sum of the component attributes. Description and analysis of conventional rotorcraft configurations is facilitated, while retaining the capability to model novel and advanced concepts. Specific rotorcraft configurations considered are single-main-rotor and tail-rotor helicopter, tandem helicopter, coaxial helicopter, and tiltrotor. The architecture of the code accommodates addition of new or higher-fidelity attribute models for a component, as well as addition of new components.

NDARC↗

NDARC - NASA Design and Analysis of Rotorcraft: Theory - Appendix A

The NASA Design and Analysis of Rotorcraft (NDARC) software is an aircraft system analysis tool that supports both conceptual design efforts and technology impact assessments. The principal tasks are to design (or size) a rotorcraft to meet specified requirements, including vertical takeoff and landing(VTOL) operation, and then analyze the performance of the aircraft for a set of conditions. For broad and lasting utility, it is important that the code have the capability to model general rotorcraft configurations, and estimate the performance and weights of advanced rotor concepts. The architecture of the NDARC code accommodates configuration flexibility, a hierarchy of models, and ultimately multidisciplinary design, analysis, and optimization. Initially the software is implemented with low-fidelity models, typically appropriate for the conceptual design environment. An NDARC job consists of one or more cases, each case optionally performing design and analysis tasks. The design task involves sizing the rotorcraft to satisfy specified design conditions and missions. The analysis tasks can include off-design mission performance calculation, flight performance calculation for point operating conditions, and generation of subsystem or component performance maps. For analysis tasks, the aircraft description can come from the sizing task, from a previous case or a previous NDARC job, or be independently generated (typically the description of an existing aircraft). The aircraft consists of a set of components, including fuselage, rotors, wings, tails, and propulsion. For each component, attributes such as performance, drag, and weight can be calculated; and the aircraft attributes are obtained from the sum of the component attributes. Description and analysis of conventional rotorcraft configurations is facilitated, while retaining the capability to model novel and advanced concepts. Specific rotorcraft configurations considered are single-main-rotor and tail-rotor helicopter, tandem helicopter, coaxial helicopter, and tiltrotor. The architecture of the code accommodates addition of new or higher-fidelity attribute models for a component, as well as addition of new components.

NDARC↗

How Snow Aggregate Ellipsoid Shape and Orientation Variability Affects Fall Speed and Self-Aggregation Rates

Snow aggregate shapes and orientations have long been known to exhibit substantial variability. Despite this observed variability, most weather and climate prediction models use fixed power-law functions that deterministically map particle size to mass and fall speed. As such, integrated quantities like precipitation and self-aggregation rates currently ignore nonlinear effects resulting from variation in shape and orientation for aggregates of the same size. This study therefore develops an analytic framework that couples an empirically based bivariate distribution of ellipsoid shapes to classical hydrodynamic theory so as to capture an appropriate dispersion of masses, projected areas, and fall speeds for an assumed size distribution. For a fixed aggregate size, shape variations produce approximately ±0.13 m s -1 standard deviation of fall speed which increases the mass flux fall speed dispersion by more than 100% over traditional microphysics models. This increased fall speed dispersion results predominantly from shape-induced mass dispersion whereas orientation and drag dispersion play a lesser role. Shape variations can increase mass- and reflectivity-weighted fall speeds by up to 60% of traditional models whereas self-aggregation rates can increase by a factor of 100 for very small slope parameters. This implies that aggregate shape variations effectively forestall the theorized onset of fall speed distribution narrowing and subsequent quenching of the aggregation process. As a result, it is likely that secondary ice formation is necessary to prevent an ever decreasing slope parameter. The mathematical theory presented in this study is used to develop simple correction factors for snow forecast and climate models.

54 ENVIRONMENTAL SCIENCES↗

Efficient Multiscale Optoelectronic Prediction for Conjugated Polymers

Conjugated polymers represent a high-potential material class due to the tunability of their optoelectronic properties via straightforward processing protocols. However, to in silico tailor these optoelectronic properties, one must compute the conformationally dependent electronic structure over mesoscopic length and time scales. This task represents a challenging multiscale computational problem in which quantum chemistry and atomistic or coarse-grained molecular dynamics must be integrated. Recently, we introduced a methodology, called electronic coarse graining (ECG), that utilizes artificial neural networks to compute ab initio quality electronic structures using only the reduced degrees of freedom of coarse-grained models. Here, we adapt ECG to variable-molecular weight conjugated oligomers by casting the problem in the framework of sequence detection. A machine-learning (ML) architecture employing one-dimensional convolutional neural networks and long short-term memory networks is utilized to compute ground-state orbital energies, charge density distributions, and optical spectra solely from the coarse-grained model's configurational degrees of freedom. Robust molecular weight transferability for ECG is established via a A-ML approach that leverages model electronic Hamiltonians for ground and excited-state property determination. The accuracy and transferability of the ECG methodology opens the door for scalable optoelectronic property prediction in conjugated polymers directly from coarse-grained degrees of freedom.

36 MATERIALS SCIENCE↗