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NASA NTRS2020

The influence of assimilating leaf area index in a land surface model on global water fluxes and storages

Vegetation plays a fundamental role not only in theenergy and carbon cycles but also in the global water balanceby controlling surface evapotranspiration (ET). Thus, accu-rately estimating vegetation-related variables has the poten-tial to improve our understanding and estimation of the dy-namic interactions between the water, energy, and carbon cy-cles. This study aims to assess the extent to which a land sur-face model (LSM) can be optimized through the assimilationof leaf area index (LAI) observations at the global scale. Twoobserving system simulation experiments (OSSEs) are per-formed to evaluate the efficiency of assimilating LAI into anLSM through an ensemble Kalman filter (EnKF) to estimateLAI, ET, canopy-interception evaporation (CIE), canopy wa-ter storage (CWS), surface soil moisture (SSM), and terres-trial water storage (TWS). Results show that the LAI dataassimilation framework not only effectively reduces errorsin LAI model simulations but also improves all the modeledwater flux and storage variables considered in this study (ET,CIE, CWS, SSM, and TWS), even when the forcing pre-cipitation is strongly positively biased (extremely wet con-ditions). However, it tends to worsen some of the modeledwater-related variables (SSM and TWS) when the forcingprecipitation is affected by a dry bias. This is attributed tothe fact that the amount of water in the LSM is conservative,and the LAI assimilation introduces more vegetation, whichrequires more water than what is available within the soil

Terrestrial Vegetation↗

NASA NTRS2018

An Approach for Utilizing Power Flow Modeling for Simulations of Hybrid Electric Propulsion Systems

This paper describes an approach to creating simulations of the electric components for a hybrid electric propulsion system. The proposed modeling technique is based on power/load flow modeling and is designed to provide a modular framework that includes buses, lines, and other electrical components that can be connected together to form the electrical distribution system. The purpose of this paper is to detail an electric distribution system modeling technique and to demonstrate how these models may be integrated with turbomachinery simulations. These general modeling techniques were created to be utilized for system and control design studies. Additionally, steady-state and dynamic performance for a proposed model example is compared with data from a hardware in the loop simulation.

Chapman, Jeffryes W.↗

NASA NTRSDate not supplied

Using Open Standards and NASA Open Source Simulation Tools to Model Artemis Base Camp Mission Timelines

The United States’ National Aeronautics and Space Administration (NASA) has announced that the Artemis Program will return humans to the Moon, establishing a persistent presence with the Artemis Base Camp (ABC), and extend human exploration to Mars. The NASA Exploration Systems Simulations (NExSyS) team at NASA’s Johnson Space Center is using internationally developed simulation interoperability standards and NASA open source simulation tools to support Artemis concept, analysis, designs, development, training, and ultimately operations. The NExSyS team has been tasked to support early ABC architecture and mission analysis using mission time lines developed by the crew operations mission planning team. The NExSyS team is developing a distributed simulation framework with initial Artemis element implementations to model the ABC mission timelines using the international simulation interoperability standard High Level Architecture (HLA), the Simulation Interoperability Standards Organization’s Space Reference Federation Object Model (SpaceFOM), the NASA open source Trick Simulation Environment, and another NASA open source interface package called TrickHLA. The ABC architecture is composed of a number of key surface elements and resources. Some examples of modeled elements (also known as entities) are landers, habitats, rovers, logistics carriers, and astronauts. Some examples of modeled transferable and consumable resources are power, water, oxygen, nitrogen, scientific samples, and food. These entities and resources are modeled in a collection of individual simulations called Federates. A coordinated collection of interoperable federates is called a Federation and when these federates are tied together in a coordinated simulation run, it is referred to as a Federation Execution. The federates communicate through HLA using data exchange formats defined by a collection of machine readable files called Federation Object Models (FOMs). These FOM files are based on extensions to the SpaceFOM. This enables the instantiation and sharing of objects and interactions between federates in the federation. These provide for entity and resource tracking, object transfer, and data collection. Federate interactions are used to trigger events and notify federates of entity or resource transfers. For the initial implementation, the constituent federates are Trick-based simulations that use TrickHLA to provide the required HLA-base interoperability. These Trick-based simulations provide the required modeling for the individual Artemis elements along with the associated element resources. These federates provide a means to explore traverses between surface elements and exploration sites as scheduled in a mission timeline and explore the affects traverse times have on the overall mission timeline. The mission time lines are modeled using a Trick input file event handling capabilities. Each timeline operation is handled as individual simulation events, and triggered based on previous event status, time of operation, and simulated task completions. In addition, the ABC Federation can be used to perform Monte Carlo analysis. The Monte Carlo tool can vary the inputs, timings, and malfunctions to show how various contingencies in the mission can affect the mission timeline.

Keaton Craig Dodd↗

NASA NTRS1990

A review of nonlinear constitutive models for metals

Over the past two decades a number of thermomechanical constitutive theories have been proposed for viscoplastic metals. These models are in most cases similar in that they utilize a set of internal state variables which provide locally averaged representations of microphysical phenomena such as dislocation rearrangement and grain boundary sliding. The state of development of several of these models is now at the point where accurate theoretical solutions can be obtained for a wide variety of structural problems at elevated temperatures. The fundamentals of viscoplasticity are briefly reviewed and a general framework is outlined. Several of the more prominent models are reviewed, and predictions from models are compared to experimental results.

Allen, David H.↗

NASA NTRS2022

SMAP Soil Moisture Assimilation To Enhance Streamflow Estimates Across South Asia

Streamflow estimation across areas facing water scarcity is important considering the evolving climatic conditions. In this study, the impact of assimilating Soil Moisture Active Passive (SMAP) soil moisture retrievals on the modeled streamflow across three main river basins in South Asia is explored. Model estimated runoff was hydraulically routed using the HYMAP routing model within the NASA Land Information System (LIS) framework. Streamflow estimates via soil moisture assimilation highlighted the potential improvements in streamflow across low-flow river tributaries in irrigated regions. Limited relative change was noted along high-flow river tributaries. Modeled streamflow tended to underestimate the flow magnitude at upstream stations and overestimated the streamflow at downstream stations within the Indus basin due to missing physics related to reservoir operation. Improvement of the modeling systems representativeness of the ground conditions by the inclusion of water management information would potentially improve the current streamflow modeling capability across South Asia.

Jawairia Ahmad↗

NASA NTRS2023

Robustness of Gridded Precipitation Products for Vietnam Basins using the Comprehensive Assessment Framework of Rainfall

The use of satellite–based precipitation products (SPPs) have become increasingly prevalent as key inputs to provide regional rainfall for improving hydrological simulations in data–spare regions. This study introduces a new approach – Comprehensive Assessment Framework of Rainfall (CAFR) to evaluate six satellite–based precipitation products (SPPs) for eleven basins with different sizes across Vietnam (2007–2015). These SPPs include the Global Precipitation Mission (GPM) Integrated Multi-satellitE Retrievals for Global Precipitation Measurement Final run Version 6 (GPM IMERGF V6), Multi–Source Weighted–Ensemble Precipitation (MSWEP) V2.2, Soil Moisture to Rain (SM2RAIN) – Advanced SCATterometer (ASCAT) V1.5, Asian Precipitation–Highly–Resolved Observational Data Integration Towards Evaluation (APHRODITE) V1901, Climate Hazards group Infrared Precipitation with Stations (CHIRPS) V2.0, and Precipitation Estimation from Remotely Sensed Information using Artificial Neural Networks (PERSIANN) – Climate Data Record (CDR) V1.0. With the proposed CAFR: (1) IMERGF is suggested to have the best performance overall, especially when simulating flood peaks; (2) SM2RAIN–ASCAT demonstrates the best skills in metrics related to the dry season; (3) For streamflow simulations, SPPs' performance is sensitive to basin size, with larger basins showing better performance skills. In this study, we demonstrate the capability of our proposed framework to better understand SPP applications in hydrological modeling.

Comprehensive Assessment Framework of Rainfall (CA↗

NASA NTRS2014

Radiation Quality Effects on Transcriptome Profiles in 3-d Cultures After Particle Irradiation

In this work, we evaluate the differential effects of low- and high-LET radiation on 3-D organotypic cultures in order to investigate radiation quality impacts on gene expression and cellular responses. Reducing uncertainties in current risk models requires new knowledge on the fundamental differences in biological responses (the so-called radiation quality effects) triggered by heavy ion particle radiation versus low-LET radiation associated with Earth-based exposures. We are utilizing novel 3-D organotypic human tissue models that provide a format for study of human cells within a realistic tissue framework, thereby bridging the gap between 2-D monolayer culture and animal models for risk extrapolation to humans. To identify biological pathway signatures unique to heavy ion particle exposure, functional gene set enrichment analysis (GSEA) was used with whole transcriptome profiling. GSEA has been used extensively as a method to garner biological information in a variety of model systems but has not been commonly used to analyze radiation effects. It is a powerful approach for assessing the functional significance of radiation quality-dependent changes from datasets where the changes are subtle but broad, and where single gene based analysis using rankings of fold-change may not reveal important biological information. We identified 45 statistically significant gene sets at 0.05 q-value cutoff, including 14 gene sets common to gamma and titanium irradiation, 19 gene sets specific to gamma irradiation, and 12 titanium-specific gene sets. Common gene sets largely align with DNA damage, cell cycle, early immune response, and inflammatory cytokine pathway activation. The top gene set enriched for the gamma- and titanium-irradiated samples involved KRAS pathway activation and genes activated in TNF-treated cells, respectively. Another difference noted for the high-LET samples was an apparent enrichment in gene sets involved in cycle cycle/mitotic control. It is plausible that the enrichment in these particular pathways results from the complex DNA damage resulting from high-LET exposure where repair processes are not completed during the same time scale as the less complex damage resulting from low-LET radiation.

Patel, Z. S.↗

NASA NTRS2018

Can Semi-Volatile Organic Aerosols Lead to Fewer Cloud Particles?

The impact of condensing organic aerosols on activated cloud number concentration is examined in a new aerosol microphysics box model, MATRIX-VBS. The model includes the volatility-basis set (VBS) framework coupled with the aerosol microphysical scheme MATRIX (Multiconfiguration Aerosol TRacker of mIXing state) that resolves aerosol mass and number concentrations and aerosol mixing state. By including the condensation of organic aerosols, the new model produces less activated particles compared to the original model, which treats organic aerosols as non-volatile. Parameters such as aerosol chemical composition, mass and number concentrations, and particle sizes which affect activated cloud number concentration are thoroughly tested via a suite of Monte-Carlo simulations. Results show that by considering semi-volatile organics in MATRIX-VBS, there is lower activated particle number concentration, except in cases with low cloud updrafts, in clean environment at above freezing temperatures, and in polluted environments at high temperature (310K) and extremely low humidity conditions.

Gao, Chloe Y.↗

NASA NTRS2018

Rapid Tools for an AFP Manufacturing Defects Assessment Framework

This work formulates an automated fiber placement (AFP) defects assessment framework. Such framework assumes AFP manufacturing processes are able to identify manufacturing defects via automated inspection systems and intends to provide rapid analysis tools to create a defect assessment loop. The defect assessment loop defines an automated analysis process during AFP manufacturing to minimize the number of manual repairs on the part, thus accelerating AFP manufacturing of composite structures. This defects assessment loop advantages automated inspection data to evaluate the influence of encountered AFP defects on a ply-by-ply basis. Structural evaluation is based on strength criteria using local-global finite element models. Local models affect the global part model via material property reductions. Schemes to reduce material properties using the local models are the main enablers of this framework’s automated assessment capability. Finally, we discuss the main technical challenges to realize the feasibility of this framework.

Bahamonde Jacome, Luis G.↗

NASA NTRS1977

A trade-off analysis design tool. Aircraft interior noise-motion/passenger satisfaction model

A design tool was developed to enhance aircraft passenger satisfaction. The effect of aircraft interior motion and noise on passenger comfort and satisfaction was modelled. Effects of individual aircraft noise sources were accounted for, and the impact of noise on passenger activities and noise levels to safeguard passenger hearing were investigated. The motion noise effect models provide a means for tradeoff analyses between noise and motion variables, and also provide a framework for optimizing noise reduction among noise sources. Data for the models were collected onboard commercial aircraft flights and specially scheduled tests.

Jacobson, I. D.↗

NASA NTRS1990

A coordination theory for intelligent machines

A formal model for the coordination level of intelligent machines is established. The framework of the coordination level investigated consists of one dispatcher and a number of coordinators. The model called coordination structure has been used to describe analytically the information structure and information flow for the coordination activities in the coordination level. Specifically, the coordination structure offers a formalism to (1) describe the task translation of the dispatcher and coordinators; (2) represent the individual process within the dispatcher and coordinators; (3) specify the cooperation and connection among the dispatcher and coordinators; (4) perform the process analysis and evaluation; and (5) provide a control and communication mechanism for the real-time monitor or simulation of the coordination process. A simple procedure for the task scheduling in the coordination structure is presented. The task translation is achieved by a stochastic learning algorithm. The learning process is measured with entropy and its convergence is guaranteed. Finally, a case study of the coordination structure with three coordinators and one dispatcher for a simple intelligent manipulator system illustrates the proposed model and the simulation of the task processes performed on the model verifies the soundness of the theory.

Wang, Fei-Yue↗

NASA NTRS2021

Aircraft Flaps Modeling in OpenMDAO

The goal of this project was to develop a model for a single subsystem in the aerodynamics discipline, in this case the flaps of an aircraft. Flaps are high-lift devices used by planes to allow for quicker takeoffs, and slower landings. A computer-based aircraft model of the flaps of an aircraft was developed using the Python based open-source framework OpenMDAO. OpenMDAO is used to develop multi-disciplinary aircraft models using gradient-based optimization; design optimization (MDO) is concerned with solving design problems involving numerical models of complex engineering systems. There were 4 components in the model; each has input values, output variables, and equations to calculate said outputs. The variables and equations are sourced from NASA Fortran code from the 1970s, in a project called the General Aviation Synthesis Program (GASP). These variables and equations which create the model are being converted to Python for ease of use. The flaps model developed will be integrated into a larger model of a conventional aircraft’s flight phases. All subsystems of the model will first be built using the parameters of a Boeing 737 MAX-8, to validate its functionality and accuracy. Then, the aircraft model will be used for hybrid-electric research; running optimizations to improve efficiency, minimize fuel burn, and advance hybrid-electric technology in the aerospace field.

Computer-based aircraft modeling↗

NASA NTRS2020

Development of a Supervisory Tool for Fault Detection and Diagnosis of DC Electric Power Systems with the Application of Deep Space Vehicles

This dissertation formulates the problem of fault detection and diagnosis of DC electric power systems for the application of autonomous spacecraft. The ability to accurately identify and isolate failures in the electrical power system is critical to ensure the reliability of a spacecraft. This problem becomes more pronounced during deep space missions that lack the ability to monitor from ground control. The current state of electrical power system fault supervision is insufficient to guarantee highly reliable and robust operation. To solve this issue, a combination of model-based and rules-based techniques are used in a hierarchical framework to improve the diagnostic performance of the spacecraft electrical power system. Noise, disturbances, and modeling errors are considered in the design of the method. Practical considerations related to the hardware and software are discussed for the flight application. A wide array of failure types are simulated in a series of experiments to assess the functionality of the design. The experiments showed that the methods used improved the diagnostic capability of the autonomous system while taking into account the limitations attributed to flight software requirements. The significance of this study is to provide a framework capable of advanced diagnostics of an electrical power system with little to no interaction from a human operator.

Fault Detection and Diagnosis↗

NASA NTRS1994

Remote sensing of forest ecosystem dynamics: Measurements and modeling

The development of an integrated approach to the modeling of forest dynamics encompassing submodels of forest growth and succession, soil processes and radiation interactions, is reported. Remote sensing technology is a key element of this study in that it provides data for developing, initializing, updating, and validating the models. The objectives are reviewed, the data collected and models in use are discussed, and a framework for studying interactions between the forest growth, soil process and energy interaction components, is described. Remote sensing technology used in the study includes optical and microwave field, aircraft and satellite borne instruments. The types of data collected during intensive field and aircraft campaigns included bidirectional reflectance, thermal emittance and multifrequency, multipolarization synthetic aperture radar backscatter. Synthetic imagery of derived products such as forest biomass and NDVI (Normalized Difference Vegetative Index), and collections of ground data are being assembled in a georeferenced data base. These data are used to drive or test multidiscipline simulations of forested ecosystems. Enhancements to the modeling environment permit considerable flexibility in configuring simulations and selecting results for reporting and graphical display.

Williams, Darrel L.↗

NASA NTRS1999

Bubble Generation in a Flowing Liquid Medium and Resulting Two-Phase Flow in Microgravity

The present investigation reports a study of bubble generation under reduced gravity conditions, using both a co-flow and a cross-flow configuration. This study may be used in the conceptual design of a space-based thermal management system. Ensuing two-phase flow void fraction can be accurately monitored using a single nozzle gas injection system within a continuous liquid flow conduit, as utilized in the present investigation. Accurate monitoring of void fraction leads to precise control of heat and mass transfer coefficients related to a thermal management system; hence providing an efficient and highly effective means of removing heat aboard spacecraft or space stations. Our experiments are performed in parabolic flight aboard the modified DC-9 Reduced Gravity Research Aircraft at NASA Lewis Research Center, using an air-water system. For the purpose of bubble dispersion in a flowing liquid, we use both a co-flow and a cross-flow configuration. In the co-flow geometry, air is introduced through a nozzle in the same direction with the liquid flow. On the other hand, in the cross-flow configuration, air is injected perpendicular to the direction of water flow, via a nozzle protruding inside the two-phase flow conduit. Three different flow conduit (pipe) diameters are used, namely, 1.27 cm, 1.9 cm and 2.54 cm. Two different ratios of nozzle to pipe diameter (D(sub N))sup * are considered, namely (D(sub N))sup * = 0.1 and 0.2, while superficial liquid velocities are varied from 8 to 70 cm/s depending on flow conduit diameter. It is experimentally observed that by holding all other flow conditions and geometry constant, generated bubbles decrease in size with increase in superficial liquid velocity. Detached bubble diameter is shown to increase with air injection nozzle diameter. Likewise, generated bubbles grow in size with increasing pipe diameter. Along the same lines, it is shown that bubble frequency of formation increases and hence the time to detachment of a forming bubble decreases, as the superficial liquid velocity is in-creased. Furthermore, it is shown that the void fraction of the resulting two-phase flow increases with volumetric gas flow rate Q(sub d), pipe diameter and gas injection nozzle diameter, while they decrease with surrounding liquid flow. The important role played by flowing liquid in detaching bubbles in a reduced gravity environment is thus emphasized. We observe that the void fraction can be accurately controlled by using single nozzle gas injection, rather than by employing multiple port injection, since the later system gives rise to unpredictable coalescence of adjacent bubbles. It is of interest to note that empirical bubble size and corresponding void fraction are somewhat smaller for the co-flow geometry than the cross-flow configuration at similar flow conditions with similar pipe and nozzle diameters. In order to supplement the empirical data, a theoretical model is employed to study single bubble generation in the dynamic (Q(sub d) = 1 - 1000 cu cm/s) and bubbly flow regime within the framework of the co-flow configuration. This theoretical model is based on an overall force balance acting on the bubble during the two stages of generation, namely the expansion and the detachment stage. Two sets of forces, one aiding and the other inhibiting bubble detachment are identified. Under conditions of reduced gravity, gas momentum flux enhances, while the surface tension force at the air injection nozzle tip inhibits bubble detachment. In parallel, liquid drag and inertia can act as both attaching and detaching forces, depending on the relative velocity of the bubble with respect to the surrounding liquid. Predictions of the theoretical model compare well with our experimental results. However, at higher superficial liquid velocities, as the bubble loses its spherical form, empirical bubble size no longer matches the theoretical predictions. In summary, we have developed a combined experimental and theoretical work, which describes the complex process of bubble generation and resulting two-phase flow in a microgravity environment. Results of the present study can be used in a wide range of space-based applications, such as thermal energy and power generation, propulsion, cryogenic storage and long duration life support systems, necessary for programs such as NASA's Human Exploration for the Development of Space (HEDS).

Pais, S. C.↗

NASA NTRS2010

The Impact of Microphysical Schemes on Intensity and Track of Hurricane

During the past decade, both research and operational numerical weather prediction models [e.g. Weather Research and Forecasting Model (WRF)] have started using more complex microphysical schemes originally developed for high-resolution cloud resolving models (CRMs) with a 1-2 km or less horizontal resolutions. The WRF is a next-generation meso-scale forecast model and assimilation system that has incorporated a modern software framework, advanced dynamics, numeric and data assimilation techniques, a multiple moveable nesting capability, and improved physical packages. The WRF model can be used for a wide range of applications, from idealized research to operational forecasting, with an emphasis on horizontal grid sizes in the range of 1-10 km. The current WRF includes several different microphysics options. At Goddard, four different cloud microphysics schemes (warm rain only, two-class of ice, two three-class of ice with either graupel or hail) are implemented into the WRF. The performances of these schemes have been compared to those from other WRF microphysics scheme options for an Atlantic hurricane case. In addition, a brief review and comparison on the previous modeling studies on the impact of microphysics schemes and microphysical processes on intensity and track of hurricane will be presented. Generally, almost all modeling studies found that the microphysics schemes did not have major impacts on track forecast, but did have more effect on the intensity. All modeling studies found that the simulated hurricane has rapid deepening and/or intensification for the warm rain-only case. It is because all hydrometeors were very large raindrops, and they fell out quickly at and near the eye-wall region. This would hydrostatically produce the lowest pressure. In addition, these modeling studies suggested that the simulated hurricane becomes unrealistically strong by removing the evaporative cooling of cloud droplets and melting of ice particles. This is due to the much weaker downdraft simulated. However, there are many differences between different modeling studies and these differences were identified and discussed.

Tao, W. K.↗

NASA NTRS2012

QuakeSim 2.0

QuakeSim 2.0 improves understanding of earthquake processes by providing modeling tools and integrating model applications and various heterogeneous data sources within a Web services environment. QuakeSim is a multisource, synergistic, data-intensive environment for modeling the behavior of earthquake faults individually, and as part of complex interacting systems. Remotely sensed geodetic data products may be explored, compared with faults and landscape features, mined by pattern analysis applications, and integrated with models and pattern analysis applications in a rich Web-based and visualization environment. Integration of heterogeneous data products with pattern informatics tools enables efficient development of models. Federated database components and visualization tools allow rapid exploration of large datasets, while pattern informatics enables identification of subtle, but important, features in large data sets. QuakeSim is valuable for earthquake investigations and modeling in its current state, and also serves as a prototype and nucleus for broader systems under development. The framework provides access to physics-based simulation tools that model the earthquake cycle and related crustal deformation. Spaceborne GPS and Inter ferometric Synthetic Aperture (InSAR) data provide information on near-term crustal deformation, while paleoseismic geologic data provide longerterm information on earthquake fault processes. These data sources are integrated into QuakeSim's QuakeTables database system, and are accessible by users or various model applications. UAVSAR repeat pass interferometry data products are added to the QuakeTables database, and are available through a browseable map interface or Representational State Transfer (REST) interfaces. Model applications can retrieve data from Quake Tables, or from third-party GPS velocity data services; alternatively, users can manually input parameters into the models. Pattern analysis of GPS and seismicity data has proved useful for mid-term forecasting of earthquakes, and for detecting subtle changes in crustal deformation. The GPS time series analysis has also proved useful as a data-quality tool, enabling the discovery of station anomalies and data processing and distribution errors. Improved visualization tools enable more efficient data exploration and understanding. Tools provide flexibility to science users for exploring data in new ways through download links, but also facilitate standard, intuitive, and routine uses for science users and end users such as emergency responders.

Donnellan, Andrea↗

NASA NTRS2017

Development of a Detailed Surface Chemistry Framework in DSMC

Many of the current direct simulation Monte Carlo (DSMC) codes still employ only simple surface catalysis models. These include only basic mechanisms such as dissociation, recombination, and exchange reactions, without any provision for adsorption and finite rate kinetics. Incorporating finite rate chemistry at the surface is increasingly becoming a necessity for various applications such as high speed re-entry flows over thermal protection systems (TPS), micro-electro-mechanical systems (MEMS), surface catalysis, etc. In the recent years, relatively few works have examined finite-rate surface reaction modeling using the DSMC method.In this work, a generalized finite-rate surface chemistry framework incorporating a comprehensive list of reaction mechanisms is developed and implemented into the DSMC solver SPARTA. The various mechanisms include adsorption, desorption, Langmuir-Hinshelwood (LH), Eley-Rideal (ER), Collision Induced (CI), condensation, sublimation, etc. The approach is to stochastically model the various competing reactions occurring on a set of active sites. Both gas-surface (e.g., ER, CI) and pure-surface (e.g., LH, desorption) reaction mechanisms are incorporated. The reaction mechanisms could also be catalytic or surface altering based on the participation of the bulk-phase species (e.g., bulk carbon atoms). Marschall and MacLean developed a general formulation in which multiple phases and surface sites are used and we adopt a similar convention in the current work. Microscopic parameters of reaction probabilities (for gas-surface reactions) and frequencies (for pure-surface reactions) that are require for DSMC are computed from the surface properties and macroscopic parameters such as rate constants, sticking coefficients, etc. The energy and angular distributions of the products are decided based on the reaction type and input parameters. Thus, the user has the capability to model various surface reactions via user-specified reaction rate constants, surface properties and parameters.

Gas↗