Chemical and biochemical space manufacturing
Chemical and biochemical space manufacturing using scaling laws and Gibbs functions
Kober, C. L.↗
SEARCH · Engineering Papers
Results for “Chemical space”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Active causal learning for decoding chemical complexities with targeted interventions
Abstract Predicting and enhancing inherent properties based on molecular structures is paramount to design tasks in medicine, materials science, and environmental management. Most of the current machine learning and deep learning approaches have become standard for predictions, but they face challenges when applied across different datasets due to reliance on correlations between molecular representation and target properties. These approaches typically depend on large datasets to capture the diversity within the chemical space, facilitating a more accurate approximation, interpolation, or extrapolation of the chemical behavior of molecules. In our research, we introduce an active learning approach that discerns underlying cause-effect relationships through strategic sampling with the use of a graph loss function. This method identifies the smallest subset of the dataset capable of encoding the most information representative of a much larger chemical space. The identified causal relations are then leveraged to conduct systematic interventions, optimizing the design task within a chemical space that the models have not encountered previously. While our implementation focused on the QM9 quantum-chemical dataset for a specific design task—finding molecules with a large dipole moment—our active causal learning approach, driven by intelligent sampling and interventions, holds potential for broader applications in molecular, materials design and discovery.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Chemical Engineering in Space
The aerospace industry has long been perceived as the domain of both physicists and mechanical engineers. This perception has endured even though the primary method of providing the thrust necessary to launch a rocket into space is chemical in nature. The chemical engineering and chemistry personnel behind the systems that provide access to space have labored in the shadows of the physicists and mechanical engineers. As exploration into the cosmos moves farther away from Earth, there is a very distinct need for new chemical processes to help provide the means for advanced space exploration. The state of the art in launch systems uses chemical propulsion systems, primarily liquid hydrogen and liquid oxygen, to provide the energy necessary to achieve orbit. As we move away from Earth, there are additional options for propulsion. Unfortunately, few of these options can compare to the speed or ease of use provided by the chemical propulsion agents. It is with great care and significant cost that gaseous compounds such as hydrogen and oxygen are liquefied and become dense enough to use for rocket fuel. These low-temperature liquids fall within a specialty area known as cryogenics. Cryogenics, the science and art of producing cold operating conditions for use on Earth, in orbit, or on some other nonterrestrial body, has become increasingly important to our ability to travel within our solar system. The production of cryogenic fuels and the long-term storage of these fluids are necessary for travel. As our explorations move farther away from Earth, we need to address how to produce the necessary fuels to make a round-trip. The cost and the size of these expeditions are extreme at best. If we take everything necessary for our survival for the round-trip, we invalidate any chance of travel in the near future. As with the early explorers on Earth, we need to harvest much of our energy and our life support from the celestial bodies. The in situ production of these energy sources is paramount to success. We are currently working on several processes to produce the propellants that would allow us to visit and explore the surface of Mars. The capabilities currently at our disposal for launching and delivering equipment to another planet or satellite dictate that the size and scale of any hardware must be extremely small. The miniaturization of the processes needed to prepare the in situ propellants and life support commodities is a real challenge. Chemical engineers are faced with the prospect of reproducing an entire production facility in miniature so the complex can be lifted into space and delivered to our destination. Another area that does not normally concern chemical engineers is the extreme physical aspects payloads are subjected to with the launch of a spacecraft. Extreme accelerations followed by the sudden loss of nearly all gravitational forces are well outside normal equipment design conditions. If the equipment cannot survive the overall trip, then it obviously will not be able to yield the needed products upon arrival. These launch constraints must be taken into account. Finally, we must consider both the effectiveness and efficiencies of the processes. A facility located on the Moon or Mars will not have an unlimited supply of power or other ancillary utilities. For a Mars expedition, the available electric power is severely limited. The design of both the processes and the equipment must be considered. With these constraints in mind, only the most efficient designs will be viable. Cryogenics, in situ resource utilization, miniaturization, launchability, and power/process efficiencies are only a few of the areas that chemical engineers provide support and expertise for the exploration of space.
Lobmeyer, Dennis A.↗
Labels as a feature: Network homophily for systematically annotating human GPCR drug-target interactions
Machine learning has revolutionized drug discovery by enabling the exploration of vast, uncharted chemical spaces essential for discovering novel patentable drugs. Despite the critical role of human G protein-coupled receptors in FDA-approved drugs, exhaustive in-distribution drug-target interaction testing across all pairs of human G protein-coupled receptors and known drugs is rare due to significant economic and technical challenges. This often leaves off-target effects unexplored, which poses a considerable risk to drug safety. In contrast to the traditional focus on out-of-distribution exploration (drug discovery), we introduce a neighborhood-to-prediction model termed Chemical Space Neural Networks that leverages network homophily and training-free graph neural networks with labels as features. We show that Chemical Space Neural Networks’ ability to make accurate predictions strongly correlates with network homophily. Thus, labels as features strongly increase a machine learning model’s capacity to enhance in-distribution prediction accuracy, which we show by integrating labeled data during inference. We validate these advancements in a high-throughput yeast biosensing system (3773 drug-target interactions, 539 compounds, 7 human G protein-coupled receptors) to discover novel drug-target interactions for FDA-approved drugs and to expand the general understanding of how to build reliable predictors to guide experimental verification.
Hansson, Frederik G↗
A Continuation of Base-line Studies for Environmentally Monitoring Space Transportation Systems at John F. Kennedy Space Center: Chemical Studies of Rainfall and Soil Analysis - Volume 2
The results of a study which was designed to monitor, characterize, and evaluate the chemical composition of precipitation (rain) which fell at the Kennedy Space Center, Florida (KSC) during the period July 1977 to March 1979 are reported. Results which were obtained from a soil sampling and associated chemical analysis are discussed. The purpose of these studies was to determine the environmental perturbations which might be caused by NASA space activities.
Madsen, B. C.↗
INSPACE CHEMICAL PROPULSION SYSTEMS AT NASA's MARSHALL SPACE FLIGHT CENTER: HERITAGE AND CAPABILITIES
NASA s Marshall Space Flight Center (MSFC) is well known for its contributions to large ascent propulsion systems such as the Saturn V rocket and the Space Shuttle external tank, solid rocket boosters, and main engines. This paper highlights a lesser known but very rich side of MSFC-its heritage in the development of in-space chemical propulsion systems and its current capabilities for spacecraft propulsion system development and chemical propulsion research. The historical narrative describes the flight development activities associated with upper stage main propulsion systems such as the Saturn S-IVB as well as orbital maneuvering and reaction control systems such as the S-IVB auxiliary propulsion system, the Skylab thruster attitude control system, and many more recent activities such as Chandra, the Demonstration of Automated Rendezvous Technology (DART), X-37, the X-38 de-orbit propulsion system, the Interim Control Module, the US Propulsion Module, and multiple technology development activities. This paper also highlights MSFC s advanced chemical propulsion research capabilities, including an overview of the center s Propulsion Systems Department and ongoing activities. The authors highlight near-term and long-term technology challenges to which MSFC research and system development competencies are relevant. This paper concludes by assessing the value of the full range of aforementioned activities, strengths, and capabilities in light of NASA s exploration missions.
McRight, P. S.↗
Chemicals from Space
Except for Hydrogen, Helium, and Lithium (which were around from the beginning) all the chemicals that you learned about this year were made in stars. We really are made out of stardust! I'm going to bring you on a tour of the lives of stars to show you how all the chemicals in the Universe were made during different stages of a stars life.
Lewis, Karen↗
Design and evaluation of chemically synthesized food for long space missions
Chemically synthesized food for long space missions
MANNED SPACE FLIGHT↗
High entropy oxides prediction and discovery by the Mixed Enthalpy-Entropy Descriptor
The vast, high-dimensional composition space of high-entropy oxides (HEOs) offers exceptional opportunities for functional materials discovery, yet it also poses a fundamental challenge: the rational and efficient prediction of stable, synthesizable compositions and the corresponding structure–property relationships. Despite growing interest, the field still lacks broadly applicable, physically grounded descriptors capable of navigating various large chemical spaces. Here, we introduce a Mixed Enthalpy–Entropy Descriptor (MEED) that enables rapid, first-principles–based prediction of HEOs synthesizability across diverse chemistries. Using MEED, we perform high-throughput screening of two distinct HEO families: rocksalt oxides and perovskite oxides. The predicted top candidates in each family were experimentally validated. MEED reveals unifying thermodynamic and structural principles governing stability across both chemical compositions and polymorphs, providing mechanistic insight into the formation of high-entropy phases. This work significantly broadens the accessible chemical design space for HEOs and establishes a data-efficient framework for accelerating the discovery of next-generation functional materials.
Yu, Liping [University of Central Florida]↗
Space propulsion
Lewis Research Center is developing broad-based new technologies for space chemical engines to satisfy long-term needs of ETO launch vehicles and other vehicles operating in and beyond Earth orbit. Specific objectives are focused on high performance LO2/LH2 engines providing moderate thrusts of 7,5-200 klb. This effort encompasses research related to design analysis and manufacturing processes needed to apply advanced materials to subcomponents, components, and subsystems of space-based systems and related ground-support equipment. High-performance space-based chemical engines face a number of technical challenges. Liquid hydrogen turbopump impellers are often so large that they cannot be machined from a single piece, yet high stress at the vane/shroud interface makes bonding extremely difficult. Tolerances on fillets are critical on large impellers. Advanced materials and fabricating techniques are needed to address these and other issues of interest. Turbopump bearings are needed which can provide reliable, long life operation at high speed and high load with low friction losses. Hydrostatic bearings provide good performance, but transients during pump starts and stops may be an issue because no pressurized fluid is available unless a separate bearing pressurization system is included. Durable materials and/or coatings are needed that can demonstrate low wear in the harsh LO2/LH2 environment. Advanced materials are also needed to improve the lifetime, reliability and performance of other propulsion system elements such as seals and chambers.
Kazaroff, John M.↗
From Chemical Engineering to Space: My Journey as a NASA Thermal Coatings Engineer
Explore the source record for details and available documents.
Coatings↗
Summary of a 1982/1983 liquid rocket propulsion test facility assessment
In August of 1982, an internal NASA team was chartered by the Associate Administrators for the Office of Space Flight (OFS) and the Office of Aeronautics and Space Technology (OAST) to assess the status of the nation's liquid chemical space propulsion test facilities and their adequacy to support current, near-term, and long-range national program requirements. This paper describes the results of that assessment, including the government and industry test capabilities in exisitence at that time, facility deficiencies that existed relative to what was needed to meet the perceived future test requirements, an integrated facility implementation plan recommended by the team, and the state of the liquid rocket propulsion industry at the time the assessment was made.
Stephenson, Frank W.↗
On the Prospect of Chemically Transferable Coarse-Grained Electronic Models for Soft Materials
Electronic coarse-graining (ECG) methods predict quantum-mechanical electronic properties directly from coarse-grained (CG) molecular configurations, enabling electronic predictions at mesoscale length scales. Here, we present a diagnostic assessment of the feasibility of chemically transferable ECG models across a broad polymer-relevant chemical space using all-atom, united-atom, and Martini-scale representations. While high-resolution ECG models achieve near-quantitative accuracy, we show that chemically transferable ECG at the Martini resolution fails because the CG force field does not sample the same configurational distribution of local molecular structure as that underlying the DFT-parameterized ECG model. We demonstrate that our proposed Element-Count-Label (ECL) representation, which augments Martini beads with explicit stoichiometric data, significantly improves chemical generalization across diverse polymer chemistries. However, we find that even with improved chemical resolution, the model cannot recover electronic property distributions that are absent from the configurational space sampled by the CG force field. These results demonstrate that chemically transferable ECG requires future Martini-like force fields to explicitly preserve quantum chemistry–compatible local molecular structure in addition to thermodynamic and structural fidelity.
Kidder, Katherine M [Department of Chemistry; Univ↗
Advanced expander test bed engine
The Advanced Expander Test Bed (AETB) is a key element in NASA's Space Chemical Engine Technology Program for development and demonstration of expander cycle oxygen/hydrogen engine and advanced component technologies applicable to space engines as well as launch vehicle upper stage engines. The AETB will be used to validate the high pressure expander cycle concept, study system interactions, and conduct studies of advanced mission focused components and new health monitoring techniques in an engine system environment. The split expander cycle AETB will operate at combustion chamber pressures up to 1200 psia with propellant flow rates equivalent to 20,000 lbf vacuum thrust.
Mitchell, J. P.↗
Advanced expander test bed program
The Advanced Expander Test Bed (AETB) is a key element in NASA's Space Chemical Engine Technology Program for development and demonstration of expander cycle oxygen/hydrogen engine and advanced component technologies applicable to space engines as well as launch vehicle upper stage engines. The AETB will be used to validate the high-pressure expander cycle concept, investigate system interactions, and conduct investigations of advanced mission focused components and new health monitoring techniques in an engine system environment. The split expander cycle AETB will operate at combustion chamber pressures up to 1200 psia with propellant flow rates equivalent to 20,000 lbf vacuum thrust. Contract work began 27 Apr. 1990. During 1992, a major milestone was achieved with the review of the final design of the oxidizer turbopump in Sep. 1992.
Riccardi, D. P.↗
PubChemLite Plus Collision Cross Section (CCS) Values for Enhanced Interpretation of Nontarget Environmental Data
Finding relevant chemicals in the vast (known) chemical space is a major challenge for environmental and exposomics studies leveraging nontarget high resolution mass spectrometry (NT-HRMS) methods. Chemical databases now contain hundreds of millions of chemicals, yet many are not relevant. This article details an extensive collaborative, open science effort to provide a dynamic collection of chemicals for environmental, metabolomics, and exposomics research, along with supporting information about their relevance to assist researchers in the interpretation of candidate hits. The PubChemLite for Exposomics collection is compiled from ten annotation categories within PubChem, enhanced with patent, literature and annotation counts, predicted partition coefficient (logP) values, as well as predicted collision cross section (CCS) values using CCSbase. Monthly versions are archived on Zenodo under a CC-BY license, supporting reproducible research, and a new interface has been developed, including historical trends of patent and literature data, for researchers to browse the collection. This article details how PubChemLite can support researchers in environmental and exposomics studies, describes efforts to increase the availability of experimental CCS values, and explores known limitations and potential for future developments. The data and code behind these efforts are openly available.
PubChem↗
Investigation and Feasibility Assessment of TOPAZ-2 Derivations for Space Power Applications
The ability to provide continuous power at significant levels is of utmost importance for many space missions, from simple satellite operations to manned Mars missions. One of the main problems faced in delivering solar or chemical space power in the tens of kW range, is the increasingly massive nature of the power source and the costs associated with its launch, operation and maintenance. A national program had been initiated to study the feasibility of using certain advanced technologies in developing an efficient lightweight space power source. The starting point for these studies has been the Russian TOPAZ-2 space reactor system, with the ultimate goal to aid in the development of a TOPAZ-2 derivative which will be ready for flight by the year 2000. The main objective of this project has been to perform feasibility assessment and trade studies which would allow the development of an advanced space nuclear power system based on the in-core thermionic fuel element technology currently used in the Russian TOPAZ-2 reactor. Two of the important considerations in developing the concept are: (1) compliance of the current TOPAZ-2 and of any advanced designs with U.S. nuclear safety expectations, and (2) compliance of the design with the seven years lifetime requirement. The project was composed of two major phases. The initial phase of the project has concentrated on understanding the TOPAZ-2 thermionic reactor in sufficient detail to allow several follow-on tasks. The primary interest during this first phase has been given on identifying the potential of the TOPAZ-2 design for further improvements. The second phase of the project has focused on the feasibility of a TOPAZ-2 system capable of delivering 30-50 kWe. Towards the elimination of single-point failures in the load voltage regulation system an active voltage regulator has been designed to be used in conjunction with the available shunt load voltage regulator. The possible use of a dual-loop, model-based adaptive control system for load-following in the TOPAZ-2 has also been investigated. The objective of this fault-tolerant, autonomous control system is to deliver the demanded electric power at the desired voltage level, by appropriately manipulating the neutron power through the control drums. As a result, sufficient thermal power is produced to meet the required demand in the presence of dynamically changing system operating conditions and potential sensor failures. The designed controller is proposed for use in combination with the currently available shunt regulators, or as a back-up controller when other means of power system control, including some of the sensors, fail.
Parlos, Alexander G.↗
Evaluation of chemical diets as nutrition for man-in-space.
Liquid chemical diets provide adequate nutrition and minimal fecal elimination for man in space
DIET↗