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NASA NTRS1992

The challenge of constraining mass for planetary construction

The challenges facing the designers of planetary construction machinery, construction methods, and indigenous construction materials are examined. Machinery and methods are studied from the perspective of mass and power constraints, and indigenous material use is viewed from a technical and mass-benefit vantage point. It is argued that the value of an object on the lunar surface is inexorably linked to its mass due to the high cost of space transportation. Payload capabilities and delivery costs for selected U.S. launch vehicles are given in tabular form. Power vs mass for selected construction vehicles and lunar surface hardware is illustrated. It is concluded that construction materials must be evaluated on their mass-cost of production vs the mass of equal materials delivered direct. Machinery must be designed to be both mass and power efficient, with a premium on performance per unit of mass and power.

Connolly, John F.↗

NASA NTRS1989

Communications among elements of a space construction ensemble

Space construction projects will require careful coordination between managers, designers, manufacturers, operators, astronauts, and robots with large volumes of information of varying resolution, timeliness, and accuracy flowing between the distributed participants over computer communications networks. Within the CSC Operations Branch, we are researching the requirements and options for such communications. Based on our work to date, we feel that communications standards being developed by the International Standards Organization, the CCITT, and other groups can be applied to space construction. We are currently studying in depth how such standards can be used to communicate with robots and automated construction equipment used in a space project. Specifically, we are looking at how the Manufacturing Automation Protocol (MAP) and the Manufacturing Message Specification (MMS), which tie together computers and machines in automated factories, might be applied to space construction projects. Together with our CSC industrial partner Computer Technology Associates, we are developing a MAP/MMS companion standard for space construction and we will produce software to allow the MAP/MMS protocol to be used in our CSC operations testbed.

Davis, Randal L.↗

NASA NTRS1997

Meta-Modeling: A Knowledge-Based Approach to Facilitating Model Construction and Reuse

In this paper, we introduce a new modeling approach called meta-modeling and illustrate its practical applicability to the construction of physically-based ecosystem process models. As a critical adjunct to modeling codes meta-modeling requires explicit specification of certain background information related to the construction and conceptual underpinnings of a model. This information formalizes the heretofore tacit relationship between the mathematical modeling code and the underlying real-world phenomena being investigated, and gives insight into the process by which the model was constructed. We show how the explicit availability of such information can make models more understandable and reusable and less subject to misinterpretation. In particular, background information enables potential users to better interpret an implemented ecosystem model without direct assistance from the model author. Additionally, we show how the discipline involved in specifying background information leads to improved management of model complexity and fewer implementation errors. We illustrate the meta-modeling approach in the context of the Scientists' Intelligent Graphical Modeling Assistant (SIGMA) a new model construction environment. As the user constructs a model using SIGMA the system adds appropriate background information that ties the executable model to the underlying physical phenomena under investigation. Not only does this information improve the understandability of the final model it also serves to reduce the overall time and programming expertise necessary to initially build and subsequently modify models. Furthermore, SIGMA's use of background knowledge helps eliminate coding errors resulting from scientific and dimensional inconsistencies that are otherwise difficult to avoid when building complex models. As a. demonstration of SIGMA's utility, the system was used to reimplement and extend a well-known forest ecosystem dynamics model: Forest-BGC.

Keller, Richard M.↗

NASA NTRS1994

TOPS On-Line: Automating the Construction and Maintenance of HTML Pages

After the Technology Opportunities Showcase (TOPS), in October, 1993, Langley Research Center's (LaRC) Information Systems Division (ISD) accepted the challenge to preserve the investment in information assembled in the TOPS exhibits by establishing a data base. Following the lead of several people at LaRC and others around the world, the HyperText Transport Protocol (HTTP) server and Mosaic were the obvious tools of choice for implementation. Initially, some TOPS exhibitors began the conventional approach of constructing HyperText Markup Language (HTML) pages of their exhibits as input to Mosaic. Considering the number of pages to construct, a better approach was conceived that would automate the construction of pages. This approach allowed completion of the data base construction in a shorter period of time using fewer resources than would have been possible with the conventional approach. It also provided flexibility for the maintenance and enhancement of the data base. Since that time, this approach has been used to automate construction of other HTML data bases. Through these experiences, it is concluded that the most effective use of the HTTP/Mosaic technology will require better tools and techniques for creating, maintaining and managing the HTML pages. The development and use of these tools and techniques are the subject of this document.

Jones, Kennie H.↗

NASA NTRS2015

Development of Additive Construction Technologies for Application to Development of Lunar/Martian Surface Structures Using In-Situ Materials

For long-duration missions on other planetary bodies, the use of in situ materials will become increasingly critical. As human presence on these bodies expands, so must the breadth of the structures required to accommodate them including habitats, laboratories, berms, radiation shielding for natural radiation and surface reactors, garages, solar storm shelters, greenhouses, etc. Planetary surface structure manufacturing and assembly technologies that incorporate in situ resources provide options for autonomous, affordable, pre-positioned environments with radiation shielding features and protection from micrometeorites, exhaust plume debris, and other hazards. The ability to use in-situ materials to construct these structures will provide a benefit in the reduction of up-mass that would otherwise make long-term Moon or Mars structures cost prohibitive. The ability to fabricate structures in situ brings with it the ability to repair these structures, which allows for the self-sufficiency and sustainability necessary for long-duration habitation. Previously, under the auspices of the MSFC In-Situ Fabrication and Repair (ISFR) project and more recently, under the jointly-managed MSFC/KSC Additive Construction with Mobile Emplacement (ACME) project, the MSFC Surface Structures Group has been developing materials and construction technologies to support future planetary habitats with in-situ resources. One such additive construction technology is known as Contour Crafting. This paper presents the results to date of these efforts, including development of novel nozzle concepts for advanced layer deposition using this process. Conceived initially for rapid development of cementitious structures on Earth, it also lends itself exceptionally well to the automated fabrication of planetary surface structures using minimally processed regolith as aggregate, and binders developed from in situ materials as well. This process has been used successfully in the fabrication of construction elements using lunar regolith simulant and Mars regolith simulant, both with various binder materials. Future planned activities will be discussed as well.

Werkheiser, Niki J.↗

NASA NTRS2015

On The Development of Additive Construction Technologies for Application to Development of Lunar/Martian Surface Structures Using In-Situ Materials

For long-duration missions on other planetary bodies, the use of in-situ materials will become increasingly critical. As man's presence on these bodies expands, so must the breadth of the structures required to accommodate them including habitats, laboratories, berms, radiation shielding for natural radiation and surface reactors, garages, solar storm shelters, greenhouses, etc. Planetary surface structure manufacturing and assembly technologies that incorporate in-situ resources provide options for autonomous, affordable, pre-positioned environments with radiation shielding features and protection from micrometeorites, exhaust plume debris, and other hazards. This is important because gamma and particle radiation constitute a serious but reducible threat to long-term survival of human beings, electronics, and other materials in space environments. Also, it is anticipated that surface structures will constitute the primary mass element of lunar or Martian launch requirements. The ability to use in-situ materials to construct these structures will provide a benefit in the reduction of up-mass that would otherwise make long-term Moon or Mars structures cost prohibitive. The ability to fabricate structures in situ brings with it the ability to repair these structures, which allows for self-sufficiency necessary for long-duration habitation. Previously, under the auspices of the MSFC In Situ Fabrication and Repair (ISFR) project and more recently, under the joint MSFC/KSC Additive Construction with Mobile Emplacement (ACME) project, the MSFC Surface Structures Group has been developing materials and construction technologies to support future planetary habitats with in situ resources. One such technology, known as Contour Crafting (additive construction), is shown in Figure 1, along with a typical structure fabricated using this technology. This paper will present the results to date of these efforts, including development of novel nozzle concepts for advanced layer deposition using the Contour Crafting process. This process, conceived initially for rapid development of cementitious structures on Earth, also lends itself exceptionally well to the automated fabrication of planetary surface structures using minimally processed regolith as aggregate, and imported binder material or binders developed from in situ materials. This process has been used successfully in the fabrication of construction elements using lunar regolith simulant and Mars regolith simulant, both with various binder materials. These binder materials have resulted from extensive evaluation and include both "imported" binder materials that might be launched from Earth as well as some binder materials that can theoretically also be derived from existing regolith materials. They were chosen to 1) reduce penetrating radiation as much as possible, primarily with hydrogen-bearing polymers, 2) attempt to provide an air-tight structure, 3) sufficiently mix and adsorb to regolith grains for strength, 4) maximize tolerance to day-night thermal cycling, 5) possibly increase electrical conductivity to dissipate any accumulated static charge, and 6) ease their application on planetary surfaces (specifically, the accommodation of reduced atmosphere and lack of heat sinks). Some of these materials have been tested with respect to radiation mitigation, micrometeorite resistance, and resistance to larger, slower-traveling pieces of regolith impinging on the surface, simulating nearby launch and landing activities. Conceptual designs for a Continuous Feedstock Delivery/Mixing System (CFDMS) will also be presented and future planned activities will be discussed as well.

Werkheiser, Niki↗

NASA NTRS2019

Weighted Least-Squares Cell-Average Gradient Construction Methods for the VULCAN-CFD Second-Order Accurate Unstructured-Grid Cell-Centered Finite-Volume Solver

The ability to solve the equations governing the hypersonic turbulent flow of a real gas on unstructured grids using a spatially-elliptic, 2nd-order accurate, cell-centered, finite-volume method has been recently implemented in the VULCAN-CFD code. The construction of cell-average gradients using a weighted linear least-squares method and the use of these gradients in the construction of the inviscid fluxes is the focus of this paper. A comparison of least-squares stencil construction methodologies is presented and approaches to augment the number of cells participating in the stencil while preserving accuracy are explored. Due to our interest in hypersonic flow, a robust multidimensional cell-average gradient limiter procedure that is consistent with the stencil used to construct the cell-average gradients is described and investigated. Canonical problems are computed to illustrate the challenges and investigate the accuracy, robustness and convergence behavior of the cell-average gradient methods on unstructured cell-centered finite-volume grids. Finally, thermally perfect, chemically frozen, Mach 8 turbulent flow of air around a blunt wedge is computed to demonstrate the robustness and convergence behavior of the new method for constructing stencils of use in a weighted linear least-squares gradient method for a hypersonic flow.

White, Jeffery A.↗

NASA NTRSDate not supplied

Lunar Mega Project: Processes, Work Flow and Terminology of the Terrestrial Construction Industry versus the Space Industry

Recent developments around the world show an increased interest and international activity toward developing a lunar surface human and robotic presence with a long term, sustainable vision. In Europe, the construction of a "Moon Village" has been proposed, and China has stated its intention to build a research station with a crew at the lunar South Pole. Russia stated it will land cosmonauts on the Moon in the 2030's. India has sent an orbiter, a robotic lander, and rover to the Moon. The USA intends to land the first woman and a man on the Moon by 2024 to initiate a sustained human lunar presence.A lunar research station with associated commercial activities will require infrastructure to become a permanent capability. Landing and launch pads, propellant storage and distribution farms, spacecraft access and handling structures, cranes, blast protection berms or walls, roads, graded areas, dust stabilized areas, foundations, parking lots, radiation shelters, micro-meteorite protection hangars, habitats and other human shelters, greenhouse farms, utility trenches, power plants, industrial water and oxygen extraction plants, communications antenna towers, thermal protection, mining zones, crater access and sub-surface access will be required to create a safe and sustainable lunar operations capability. This infrastructure will require significant construction activities in an extreme environment, with risky and expensive operations. On Earth, there are similar large and expensive projects (>$1 Billion) in difficult locations that attract a lot of public attention. These are known as "Mega Projects" and examples include bridges, tunnels, highways, railways, airports, seaports, power plants, dams, wastewater projects, Special Economic Zones (SEZ), oil and natural gas extraction projects, public buildings, information technology systems, aerospace projects, and weapons systems. Large consortiums consisting of public and private entities typically implement these infrastructure Mega-Projects.This paper will compare the typical design process, project management process, and work flow in the terrestrial construction industry to the space industry in order to create a better understanding between the terrestrial construction industry and the space industry, to further enable collaboration on a lunar Mega Project to build infrastructure on the Moon. In addition, a glossary of respective industry terminology with annotated linkages and definitions has been compiled. This information will enable contracts and business practices to be formulated for generating requests for proposals (RFP) by governments to consortiums consisting of construction and space industry companies that will bid on Lunar Infrastructure Projects that could lead to contracts to build the permanent capabilities.

Robert P Mueller↗

DOE OSTI2017

Economic Input-Output Life Cycle Assessment for Power Plant Construction

This work was presented at the International Symposium on Sustainable Systems and Transportation (ISSST) 2017 Conference in Chicago, IL on June 27, 2017. The presentation covers the building of the model, the NETL baseline reports as data sources for the construction model, and application of the model to fossil energy construction. It also presented a comparison of economic input-output models to process-based models, the potential for the economic models to fill data gaps in process-based construction models for construction and infrastructure, the increasing importance of construction to the life cycle of energy systems, and potential future applications of this modeling outside of fossil energy systems.

Skone, Timothy J.↗

DOE OSTI2024

Embodied Carbon Reduction in New Construction: Reference Guide

The U.S. Department of Energy launched the Advanced Building Construction (ABC) Initiative in 2019 to modernize and streamline building renovation and construction processes that facilitate the integration of high-performance and low-carbon solutions in the U.S. building stock. There are four attributes of ABC that are the focus of the Initiative: affordable, fast, appealing, and low carbon. Substantial improvements have been made to reduce operational carbon emissions of buildings through efficiency and electrification. However, to achieve low-carbon new construction buildings, increased efforts to reduce the embodied carbon of buildings are needed. Embodied carbon emissions in buildings come primarily from the manufacturing of building envelope materials such as concrete, steel, lumber, and glass, among others. Recent studies show that construction and renovation of buildings account for 5% of energy use and 10% of carbon emissions globally.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRSDate not supplied

Development of the Advanced Regolith Ground Operations (ARGO) Test Bed– A Robotic Construction Test Facility with Simulated Lunar Environments

NASA’s Artemis Program is working towards developing a sustained presence on the Moon and eventually Mars. To achieve this goal, robotic excavation, site preparation and construction technologies are under development to establish the capability to construct infrastructure such as launch/landing pads and radiation protection shelters. Technologies must be proven in simulated Lunar conditions prior surface demonstration missions. To that end, the Relevant Additive Construction Technology (REACT) Announcement of Collaboration Opportunities (ACO) project with AI Space Factory and the NASA Kennedy Space Center’s (KSC) Granular Mechanics and Regolith Operations Laboratory (a.k.a. Swamp Works) has developed the Advanced Regolith Ground Operations (ARGO) Test Bed. ARGO includes a ~1.5m x 1.5m x 1.2m (~5x5x4ft) vacuum chamber, cryogenically cooled thermal shroud, a 3-axis robotic positioning system, and a regolith bin. For the REACT project, a pellet extruder and feed hopper have been installed on ARGO to advance the Technology Readiness Level (TRL) of regolith-polymer composite Fused Deposition Modeling (FDM) additive construction systems, processes, and materials. This paper will focus on the design and operational characteristics of the ARGO Test Bed with pellet extruder.

Moon↗

NASA NTRSDate not supplied

Selection, Production, and Properties of Regolith Polymer Composites for Lunar Construction

NASA’s Artemis Program seeks to establish a long-term presence on the Moon to enable scientific exploration and expand the cis-lunar economy by utilizing lunar resources through public-private and international partnerships. Over the next decades, a lunar spaceport will need to be established to provide the services and facilities that are necessary to achieve this goal. Robotic construction technologies using in-situ materials must be developed to build up enabling infrastructure such as launch/landing pads, blast protection, power/communications infrastructure, improved roads, improved operational surfaces, and radiation protection shelters. Kennedy Space Center’s Granular Mechanics and Regolith Operations laboratory at Swamp Works has partnered with SpaceFactory and LERA Consulting Structural Engineers to develop the architectural and structural design of an unpressurized lunar shelter. The shelter, called Lunar Infrastructure Asset (LINA), is designed to support 2.3 m of regolith overburden to protect astronauts and surface assets from radiation, meteoroid impact, thermal gradients/cycling, and to withstand moonquakes. LINA’s structural design criteria and the resulting structure design are detailed in separate papers. A Fused Filament Fabrication (FFF) construction process using regolith polymer composites has been developed and is detailed in a separate publication. This paper presents material formulations and selection rationale for each of the composite components that were examined. Formulations include 70:30, 80:20, and 85:15 wt.% mixture ratios of lunar mare simulant Black Point-1 (BP-1): Polylactic Acid (PLA), 80:20 Lunar Highlands Simulant-1 (LHS-1): PLA and an 80:20 BP-1: PLA formulation with a flow enhancer additive. Test samples were printed in simulated lunar dirty thermal vacuum conditions (-190 °C, 10-3 torr). A series of tests were performed on each formulation to characterize the achieved mixture ratio, mechanical strength properties, off-gassing products during vacuum printing, and porosity and density of printed products. The LHS-1: PLA formulation yielded an advantageous combination of properties and was used in a final test that additively constructed a sub-scaled LINA on regolith simulant in dirty vacuum conditions. The materials and construction process presented in this paper are considered to be at Technology Readiness Level (TRL) 5 with additional testing necessary to characterize long term lunar environmental exposure effects.

lunar infrastructure↗

NASA NTRSDate not supplied

Application of Regolith Polymer Composite Fused Granular Fabrication Construction in Simulated Lunar Conditions

NASA’s Artemis program has the goal of creating a sustained lunar presence to provide unprecedented opportunities for scientific discovery and to ensure industry’s access to the unlimited resources and commercial potential in space. To achieve this goal, NASA must incrementally develop and expand its capabilities beyond the short lunar stays of the Apollo program to a robust continued presence with infrastructure and equipment to reduce mission risk. Kennedy Space Center’s Granular Mechanics and Regolith Operations laboratory (a.k.a. Swamp Works) has partnered with SpaceFactory and LERA Consulting Structural Engineers to develop the architectural and structural design of a robotically constructable unpressurized shelter. The shelter, called Lunar Infrastructure Asset (LINA), is designed to protect astronauts and surface assets from radiation, meteoroid impact, thermal gradients, and to withstand moonquakes. A Fused Granular Fabrication (FGF) construction process using regolith polymer composites was developed. The construction system and associated print parameters are discussed along with the environmental simulation equipment and a summary of test conditions. Test samples were printed in dirty thermal vacuum conditions (~10-3 torr, ~-200 °C,) and subscale versions of LINA were printed on a regolith simulant substrate in vacuum (~10-4 torr). Full scale LINA design optimization, simulation, and construction concept of operations are discussed.

lunar infrastructure↗

NASA NTRSDate not supplied

Selection, Production and Properties of Regolith Polymer Composite for Lunar Construction

lunar infrastructure↗

DOE OSTI2022

How Can Construction Process Simulation Modeling Aid the Integration of Lean Principles in the Factory-Built Housing Industry?

New and existing factories that produce and deliver factory-built housing can benefit from construction process simulation modeling to explore the integration of Lean principles in their operations. Construction process simulation modeling provides digital or virtual recreations of the real-world factory environments to visualize, quantify, analyze, and optimize their underlying behavior, including factory productivity, material flow, labor dynamics, bottlenecks, and work scope. One of the key benefits of process simulation modeling is the ability to create and compare "what-if" scenarios, including integrating Lean principles such as reducing waste (for example, transportation, waiting), line balancing, and just-in-time concepts. In general, three process simulation methods are widely used: discrete event simulation (DES), agentbased modeling (ABM), and system dynamics (SD). Myriad process simulation software also is available, but depending on the industry, complexity of the system, and purposes of the simulation, some software might be more appropriate. Similar to how computer-aided design (CAD) software such as AutoCAD and Rhinoceros enable building design of modular or factory-built housing, process simulation modeling software such as jStrobe, ProModel, and AnyLogic can enable factory design of new and existing factories to deliver modular affordable housing at scale, as opposed to traditional site-built construction. Software with DES capabilities can help generate a process model that is a logical representation of resources and activities in a factory. Software with CAD-DES integration can leverage product-process data integration to help spatially visualize a DES model of the factory in the CAD environment. Software with multimethod simulation capabilities, widely used in the manufacturing industry, brings together DES, ABM, and SD in a single platform that allows visualization, quantification, analyses, and optimization at varying data fidelities. Near-real-time data from an existing factory can be directly plugged into multimethod simulation software so that the construction process simulation model is a near-accurate representation of the real-world factory conditions. This report provides insights into the use of simulation as an aid to integrate Lean concepts in factories, including guidelines for selecting the appropriate process simulation modeling method and software. These insights have been developed as part of ongoing process simulation modeling research, development, and demonstration projects at the U.S. Department of Housing and Urban Development, the U.S. Department of Energy, and the National Renewable Energy Laboratory focused on how process simulation models can enable better integration of resilience, energy efficiency, and low-carbon design strategies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

In Situ Construction of Uniform and Robust Cathode–Electrolyte Interphase for Li-Rich Layered Oxides

The high-energy-density Li-rich layered oxides (LLOs) as promising cathodes for Li-ion batteries suffer from the dissolution of transition metals (especially manganese) and severe side reactions in conventional electrolytes, which greatly deteriorate their electrochemical performance. Herein, an in situ “anchoring + pouring” synergistic cathode-electrolyte interphase (CEI) construction is realized by using 1,3,6-hexanetricarbonitrile (HTCN) and tris(trimethylsilyl) phosphate (TMSP) electrolyte additives to alleviate the challenges of an LLO (Li 1.13 Mn 0.517 Ni 0.256 Co 0.097 O 2 ). HTCN with three nitrile groups can tightly anchor transition metals by coordinative interaction to form the CEI framework, and TMSP will electrochemically decompose to reshape the CEI layer. The uniform and robust in situ constructed CEI layer can suppress the transition metal dissolution, shield the cathode against diverse side reactions, and significantly improve the overall electrochemical performance of the cathode with a discharge voltage decay of only 0.5 mV/cycle -1 . Further investigations based on a series of experimental techniques and theoretical calculations have revealed the composition of in situ constructed CEI layers and their distribution, including the enhanced HTCN anchoring effect after lattice densification of LLOs. Finally, this study provides insights into the in situ CEI construction for enhancing the performance of high-energy and high-voltage cathode materials through effective, convenient and economical electrolyte approaches.

25 ENERGY STORAGE↗

DOE OSTI2025

Monitoring installation of partially occluded subassemblies in modular construction factories using BIM, ray tracing, and computer vision

Modular and offsite construction methods are being increasingly adopted due to the advantages they offer in terms of project completion time, quality, and energy-efficiency. Despite these advantages, the current state of monitoring systems in modular construction factories highly relies on labor-intensive, subjective, and error-prone observational methods. A large body of research has aimed to automate the monitoring process using an array of sensors, such as IMUs and RFIDs, during the past two decades. Recently, computer vision-based methods have gained increasing interest as a non-intrusive technology to monitor the process inside modular construction factories. However, partial occlusion challenges have impeded their practical application on a large scale. This challenge is specifically important for monitoring the installation of subassemblies since they can obstruct the view of the monitoring camera, especially those that enable long-term monitoring like closed-circuit television (CCTV) fixed-view surveillance cameras. Here, this paper aims to address this challenge by proposing a novel computer vision-based method to monitor the installation of new subassemblies inside modular factories in highly occluded scenes. The proposed methodology identifies the subassemblies in the CCTV video footage using computer vision, analyzes the occlusions using BIM and ray casting techniques, and estimates the progress of assembly by comparing the BIM model with the detected subassemblies in the video. The proposed methodology was successfully validated on surveillance videos captured from a volumetric modular construction factory in the U.S., achieving 93% accuracy in identifying the installation of subassemblies. The results from this research show that the integration of BIM and computer vision is a promising method for monitoring the installation processes inside modular factories under severe occlusion.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Large-scale atomistic model construction of subbituminous and bituminous coals for solvent extraction simulations with reactive molecular dynamics

Large-scale atomistic models for complex polycyclic aromatic hydrocarbon systems help understand the chemical properties and behaviors of complex feedstocks such as coal or petroleum. However, the development and utilization of large-scale models remain limited due to the difficulty in achieving the varied structural characteristics necessary to capture stochastic nature of these feedstocks. Here we demonstrate a systematic workflow to construct stochastic molecular systems from a broad analytical suite: high-resolution transmission electron microscopy (HRTEM), carbon-13 nuclear magnetic resonance spectroscopy ( 13 C NMR), laser desorption ionization mass spectroscopy (LDI-MS), and elemental analysis. We present a model construction and analysis utility of a new Python-based module. We selected one subbituminous and three high-volatile bituminous coals to construct large-scale models (~40,000 atoms). The constructed models were utilized to examine the affinity for solvent extraction (naphthalene or tetralin) and the effect of structural properties (e.g., aromatic cluster size, functional groups, and cross-linking) in reactive molecular dynamics simulations. Complex chemical reactions were monitored with bond order transitions, intermediates formation, and mass distributions. Reactive molecular dynamics simulations suggest a plausible chemical extraction process and products for the complex fossil feedstocks. The results indicated that radical formations with bond breaking of bridging oxygens and carbons were required at high temperatures to facilitate hydrogeneration and extraction of gas molecules from radical-free molecules. We observed that aliphatic chains of tetralin were easily decomposed and combined with radicals to form small size of molecules with aryl bonding, mainly increasing molecules in the 500–1000 Da, while naphthalene had little impact on chemical extraction process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗