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All sourcesNASA NTRSDOE OSTI
NASA NTRS2014

Black Molecular Adsorber Coatings for Spaceflight Applications

The molecular adsorber coating is a new technology that was developed to mitigate the risk of on-orbit molecular contamination on spaceflight missions. The application of this coating would be ideal near highly sensitive, interior surfaces and instruments that are negatively impacted by outgassed molecules from materials, such as plastics, adhesives, lubricants, epoxies, and other similar compounds. This current, sprayable paint technology is comprised of inorganic white materials made from highly porous zeolite. In addition to good adhesion performance, thermal stability, and adsorptive capability, the molecular adsorber coating offers favorable thermal control characteristics. However, low reflectivity properties, which are typically offered by black thermal control coatings, are desired for some spaceflight applications. For example, black coatings are used on interior surfaces, in particular, on instrument baffles for optical stray light control. Similarly, they are also used within light paths between optical systems, such as telescopes, to absorb light. Recent efforts have been made to transform the white molecular adsorber coating into a black coating with similar adsorptive properties. This result is achieved by optimizing the current formulation with black pigments, while still maintaining its adsorption capability for outgassing control. Different binder to pigment ratios, coating thicknesses, and spray application techniques were explored to develop a black version of the molecular adsorber coating. During the development process, coating performance and adsorption characteristics were studied. The preliminary work performed on black molecular adsorber coatings thus far is very promising. Continued development and testing is necessary for its use on future contamination sensitive spaceflight missions.

adsorption↗
NASA NTRS2014

Black Molecular Adsorber Coatings for Spaceflight Applications

The molecular adsorber coating is a new technology that was developed to mitigate the risk of on-orbit molecular contamination on spaceflight missions. The application of this coating would be ideal near highly sensitive, interior surfaces and instruments that are negatively impacted by outgassed molecules from materials, such as plastics, adhesives, lubricants, epoxies, and other similar compounds. This current, sprayable paint technology is comprised of inorganic white materials made from highly porous zeolite. In addition to good adhesion performance, thermal stability, and adsorptive capability, the molecular adsorber coating offers favorable thermal control characteristics. However, low reflectivity properties, which are typically offered by black thermal control coatings, are desired for some spaceflight applications. For example, black coatings are used on interior surfaces, in particular, on instrument baffles for optical stray light control. Similarly, they are also used within light paths between optical systems, such as telescopes, to absorb light. Recent efforts have been made to transform the white molecular adsorber coating into a black coating with similar adsorptive properties. This result is achieved by optimizing the current formulation with black pigments, while still maintaining its adsorption capability for outgassing control. Different binder to pigment ratios, coating thicknesses, and spray application techniques were explored to develop a black version of the molecular adsorber coating. During the development process, coating performance and adsorption characteristics were studied. The preliminary work performed on black molecular adsorber coatings thus far is very promising. Continued development and testing is necessary for its use on future contamination sensitive spaceflight missions.

adsorption↗
NASA NTRS1951

Viscous Effects on Impact Probes in a Subsonic Rarified Gas Flow

The problem of time response of pressure gaging systems used with low density flows has been discussed in Ref ]4, and the effect of outgassing on pressure magnitudes was indicated in the same reference. Briefly, gases or vapors adhering to the internal walls of the pressure gaging system behave like gas sources and produce a pressure rise in the gage system which has no relation to the external flow. The effect can also occur in the reverse direction, with "in-gassing" or the action of an effective sink in the gage system as gases entering through the probe orifice are adsorbed to the walls. For given surface conditions, the magnitude of the pressure error to be expected due to out-gassing depends on the dimensions of the probe system. In the present tests, it was desirable to use the smallest possible probe to yield the lowest possible Reynolds number. The lower limit on size was fixed by outgassing effects, evaluated by the following procedure. 2.0 PROCEDURE The pumping system was adjusted to give a pressure, measured at the reservoir, of 9 microns Hg with no flow into the wind tunnel. The upstream metering valve was then opened and the air flow rate adjusted to give a pressure of 100 microns in the reservoir under steady flow conditions, The pressure read by one of the impact tubes, inserted into the flow, was measured. The upstream metering valve was then closed rapid)y, and the reservoir pressure, p0, and the impact probe pressure, Pj, were measured simultaneously at definite time intervals. Another probe was inserted into the flow and the procedure repeated, until the pressure-time data had been obtained for each probe investigated. The results for a series of tests Involving probe Nos.l, 2 and 3 are shown on HYD 2616 300 RESULTS From HYD 2616, It is clear that the smallest probe (No.3) requires the longest time to reach equilibrium. After a sufficient time has elapsed (about 180 seconds), this probe read the same, within the accuracy of measurement, as the other two, When a similar experiment was performed utilizing a probe which was one-half the size of probe No.2, it indicated a pressure, after 180 seconds, which was almost 10 microns Hg higher than the other probes. Accordingly, only probe Nos. 1, 2, 3 and 4 were employed in the experiments, and a time of at least 180 seconds was allowed to elapse between a change of setting and the reading of the instruments0

Kane, E. D.↗
NASA NTRS2016

How Well Does the Present Surface Inventory of Water on Mars Constrain the Past?

Over the past 40 years, estimates of the total outgassed inventory of water on Mars have ranged from a global equivalent layer (GEL) approximately 7-1000 m deep. However, Carr and Head have recently argued that it is not the total inventory of outgassed water that is important, but the amount that exists in climatically exchangeable surface and near surface reservoirs - suggesting that any exchange with water in the deep subsurface is precluded by the existence of a thick cryosphere, at least during the Amazonian and Hesperian. Based on this assumption and their estimate of the present day near-surface inventory of H2O (approximately 34 m GEL, stored as ice in the polar layered deposits (PLD), lobate debris aprons, ice-rich latitude dependent mantles, and as shallow ground ice), they extrapolate the evolution of this inventory backward in time, taking into account the introduction of new water by volcanism, outflow channel activity, and the loss of water by exospheric escape. They conclude that, at the end of the Noachian, Mars had a near-surface water inventory of approximately 24 m and approximately 62 m by the end of the Hesperian - inventories that Carr and Head argue were incompatible with the existence of a former ocean.

Clifford, S. M.↗
NASA NTRS2016

Evaluation of a Conductive Elastomer Seal for Spacecraft

An electrically conductive elastomer was evaluated as a material candidate for a spacecraft seal. The elastomer used electrically conductive constituents as a means to reduce the resistance between mating interfaces of a sealed joint to meet spacecraft electrical bonding requirements. The compound's outgassing levels were compared against published NASA requirements. The compound was formed into a hollow O-ring seal and its compression set was measured. The O-ring seal was placed into an interface and the electrical resistance and leak rate were quantified. The amount of force required to fully compress the test article in the sealing interface and the force needed to separate the joint were also measured. The outgassing and resistance measurements were below the maximum allowable levels. The room temperature compression set and leak rates were fairly high when compared against other typical spacecraft seal materials, but were not excessive. The compression and adhesion forces were desirably low. Overall, the performance of the elastomer compound was sufficient to be considered for future spacecraft seal applications.

Daniels, Christopher C.↗
NASA NTRS2017

The Statistical Mechanics of Solar Wind Hydroxylation at the Moon, Within Lunar Magnetic Anomalies, and at Phobos

We present a new formalism to describe the outgassing of hydrogen initially implanted by the solar wind protons into exposed soils on airless bodies. The formalism applies a statistical mechanics approach similar to that applied recently to molecular adsorption onto activated surfaces. The key element enabling this formalism is the recognition that the interatomic potential between the implanted H and regolith-residing oxides is not of singular value but possess a distribution of trapped energy values at a given temperature, F(U,T). All subsequent derivations of the outward diffusion and H retention rely on the specific properties of this distribution. We find that solar wind hydrogen can be retained if there are sites in the implantation layer with activation energy values exceeding 0.5eV. We especially examine the dependence of H retention applying characteristic energy values found previously for irradiated silica and mature lunar samples. We also apply the formalism to two cases that differ from the typical solar wind implantation at the Moon. First, we test for a case of implantation in magnetic anomaly regions where significantly lower-energy ions of solar wind origin are expected to be incident with the surface. In magnetic anomalies, H retention is found to be reduced due to the reduced ion flux and shallower depth of implantation. Second, we also apply the model to Phobos where the surface temperature range is not as extreme as the Moon. We find the H atom retention in this second case is higher than the lunar case due to the reduced thermal extremes (that reduces outgassing).

Solar Wind↗
NASA NTRS2017

A Deep Search for the Release of Volcanic Gases on Mars Using Ground-Based High-Resolution Infrared and Submillimeter Spectroscopy: Sensitive Upper Limits for OCS and SO2

Recent volcanic activity has long been considered a distinct possibility that would place major constraints on the evolution of Mars’ interior. Volcanic activity would result in the outgassing of sulfur-bearing species. As part of our multi-band search for active release of volcanic gases on Mars, we looked for carbonyl sulfide (OCS) at its combination band (v1 + v3) at 3.42 micrometers (2924 cm(exp -1), and sulfur dioxide (SO2) at 346.652 GHz, in two successive Mars years during its late Northern spring and mid Northern summer seasons (L(sub)s= 43 deg - 44 deg). The targeted volcanic districts, Tharsis and Syrtis Major, were observed during the two intervals, 15 Dec. 2011 to 6 Jan. 2012 in the first year, and 23 May 2014 to 12 June 2014 in the second year using the high resolution infrared spectrometer CSHELL on the NASA Infrared Telescope Facility, and the high resolution heterodyne receiver HARP at the James Clerk Maxwell Telescope atop Maunakea, Hawaii. No active release of such gases was detected, and we report 2 sigma upper limits of 1.8 ppbv and 3.1 ppbv for OCS and SO2, respectively, compared to 0.3 ppbv for SO2 (Encrenaz, T. et al. [2011] Astron. & Astrophys. 530, A37; Krasnopolsky, V.A. [2012] Icarus 217, 144-152) over the disk of Mars. Our retrieved upper limit on the SO2 outgassing rate of 156 tons/day (1.8 kg/s), corresponds to a mass rate of magma that is able to degas the SO2 of 104 kilotons/day (1200 kg/s), or 40,000 cu m/day (0.46 cu m/s). Our campaign places stringent limits on the concentration of sulfur-bearing species into the atmosphere of Mars.

Khayat, A. S. J.↗
NASA NTRS2019

A Preliminary Study on the Use of a NASA Developed Coatings Technology for Protecting Natural Science Collections from Molecular Contaminants

Many museum conservators and collection managers are faced with the challenge of molecular contaminants that can promote the degradation of specimens on display in exhibits or in cabinets at storage facilities. This has prompted the need to explore innovative techniques to alleviate the presence of chemical species that originate from atmospheric off-gassing of materials or cross-contamination among collection items. For example, the Smithsonian Institution's National Museum of Natural History (NMNH) has tackled this problem for many years, specifically targeting contaminants, such as mercury vapor, at its Museum Support Center (MSC) storage facility in Suitland, Maryland. Similarly, the presence of molecular contaminants poses a significant threat for NASA science and exploration missions. The deposition of chemical species on sensitive surfaces can degrade the performance and operational lifetime of satellites, telescopes, and instruments. As a result, a sprayable zeolite-based coatings technology was designed to passively capture molecular contaminants and reduce the risks associated with material outgassing in vacuum environments for aerospace applications. This technology, called the Molecular Adsorber Coating (MAC), was developed at NASA Goddard Space Flight Center (GSFC). MAC has been extensively used during thermal vacuum chamber testing of various spaceflight hardware and components, such as for the James Webb Space Telescope (JWST). The coating is also planned to fly aboard upcoming NASA missions to address on-orbit outgassing concerns within instrument and laser cavities. Recently, the MAC technology was evaluated as a possible solution for protecting the Smithsonian Institution's natural science specimens, specifically its mineral ore and botany collections at the MSC storage facility. The initial year-long study between NASA GSFC and NMNH involved investigating the effectiveness of the MAC technology in capturing molecular contaminants that are present within the collections and storage cabinets at ambient, non-vacuum conditions. The work included sample fabrication, installation and retrieval efforts, testing efforts and associated challenges, preliminary findings, and future plans for the multi-year project.

conservation↗
NASA NTRS2019

Quantifying the Evolution of Molecular Production Rates of Comet 21P/Giacobini–Zinner with iSHELL/NASA-IRTF

This paper presents results from our molecular characterization of comet 21P/Giacobini–Zinner during its 2018 apparition. We followed the comet during four observing runs, for a total of eight nights. The high-resolution spectra of 21P were acquired using iSHELL—the near-infrared high-resolution immersion echelle spectrograph on NASA/IRTF (Maunakea, Hawaii). We detected many cometary emission lines across four customized iSHELL settings in the (2.9–5.2) μm range. CO abundances relative to water displayed a relatively constant behavior during the observing campaign, suggesting a possible correlation between the outgassing of water and CO. While CO mixing ratios in 21P are consistent with the reference median value for Jupiter family comets (JFCs), ethane was depleted relative to the reference median value for JFCs, except for one observing run (August 8 and 9) in which ethane appeared overabundant. We consider several possible causes: an ethane outburst, decreasing outgassing of water, or a seasonal effect owing to nucleus rotation. In the pre-perihelion runs, methanol was overabundant compared with the reference median value for JFCs, however it decreased steadily to a depleted value during 21P’s post-perihelion phase, suggesting a possible seasonal effect. We report 3σ upper limits for acetylene, formaldehyde, ammonia, and methane. The ratios of our measured 3σ upper limits for acetylene and detections of hydrogen cyanide are consistent with the depletion of C2 relative to CN in 21P observed at optical wavelengths. This result confirms that 21P is depleted in the carbon-chain primary volatile responsible for C2.

Faggi, S.↗
NASA NTRS2019

Quantifying the Evolution of Molecular Production Rates of Comet 21P/Giacobini–Zinner with iSHELL/NASA-IRTF

This paper presents results from our molecular characterization of comet 21P/Giacobini-Zinner during its 2018 apparition. We followed the comet during four observing runs, for a total of 8 nights. The high-resolution spectra of 21P were acquired using iSHELL - the near-IR high resolution immersion echelle spectrograph on NASA/IRTF (Mauna Kea, Hawaii). We detected many cometary emission lines across four customized iSHELL settings in the (2.9 – 5.2) μm range. CO abundances relative to water displayed a relatively constant behavior during the observing campaign, suggesting a possible correlation between the outgassing of water and CO. While CO mixing ratios in 21P are consistent with the reference median value for Jupiter Family comets (JFCs), ethane was depleted relative to the reference median value for JFCs, excepting one observing run (8th and 9th Aug) in which ethane appeared overabundant. We consider several possible causes: an ethane outburst, decreasing outgassing of water, or a seasonal effect owing to nucleus rotation. In the pre-perihelion runs, methanol was overabundant compared with the reference median value for JFCs, however it decreased steadily to a depleted value during 21P’s post-perihelion phase, suggesting a possible seasonal effect. We report 3-s upper limits for acetylene, formaldehyde, ammonia and methane. The ratios of our measured 3-s upper limits for acetylene and detections of hydrogen cyanide are consistent with the depletion of C2 relative to CN in 21P observed at optical wavelengths. This result confirms that 21P is depleted in the carbon chain primary volatile responsible for C2 production.

Faggi S.↗
NASA NTRS2020

Lunar Near-Surface Volatile Sample Return

The origin, distribution, depth and volume of lunar volatiles remain open questions. One of the possible sources of Moon's volatiles is their volcanic outgassing during the peak of lunar volcanic activity ~3.5 Ga. This same outgassing would also produce a tenuous transient atmosphere which would promote the delivery of volatiles from the volcanic sources to the polar cold traps. Though such an atmosphere could have played an important role in the evolution of the Moon, little is known about it due to high uncertainty level in the mechanisms involved. The only reliable proxy for the ancient lunar atmosphere are the primordial volatiles deposited by it, which are expected to be preserved in the polar cold traps, and could be studied through sample return. In this white paper we therefore advocate that a volatile sample return from the Moon's polar cold traps should be a fundamental part of the Artemis program.

Instrumentation and Methods for Astrophysics↗
NASA NTRS2021

Rapidly Varying Anisotropic Methanol (CH3OH) Production in the Inner Coma of Comet 46P/Wirtanen as Revealed by the ALMA Atacama Compact Array

We report the detection of CH3OH emission in comet 46P/Wirtanen on UT 2018 December 8 and9 using the Atacama Compact Array (ACA), part of the Atacama Large Millimeter/Submillimeter Array (ALMA). These interferometric measurements of CH3OH along with continuum emission from dust probed the inner coma(<2000 km from the nucleus)of 46P/Wirtanen approximately oneweek before its closest approach to Earth(∆= 0.089 – 0.092 au), revealing rapidly varying and anisotropic CH3OH outgassing during five separate ACA executions between UT 23:57 December 7 and UT 04:55 December 9, with clear progression in the spectral line profilesover a timescaleofminutes. We present spectrally integrated flux maps, production rates, rotational temperatures, andspectral line profiles of CH3OH during each ACA execution. The variations in CH3OH outgassing are consistent with Wirtanen’s 9 hour nucleus rotational period derived from optical and millimeterwavelength measurements, and thus are likely coupled to the changing illumination of active sites onthe nucleus. The consistent blue offset of the line center indicates enhanced CH3OH sublimationfromthe sunward hemisphere of the comet, perhaps from icy grains. These results demonstrate theexceptional capabilities of the ACA for time-resolved measurements of comets such as 46P/Wirtanen.

Nathan X Roth↗
NASA NTRSDate not supplied

Characterizing the Effects of Thermal Profile and Gas Environment on the Heat Treatment of JSC-1A Lunar Simulant Using Combined Thermogravimetry and Mass Spectroscopy

As NASA strives towards a long duration presence on the Moon, it has become increasingly important to learn how to better utilize resources from the lunar surface for everything from habitats, vehicle infrastructure, and chemical extraction. To that end, a variety of lunar simulants have been sourced from terrestrially available volcanic minerals and glass as Apollo regolith is a finite resource unavailable for experimentation needing large masses. However, while mineralogy and chemical composition can approach that of lunar material in these simulants, there are still distinct non-lunar phases such as hydrates, carbonates, sulfates, and clays that can cause simulants to behave distinctly non-lunar in a variety of processing conditions that would ideally be applied to lunar material. Notably, severe glassy bubbling has been documented in a variety of vacuum sintering experiments on JSC-1A lunar Maria simulant heated via microwaves. The origins of this outgassing have not been well understood, but are normally attributed to the decomposition of non-lunar contaminates intrinsic to virtually all terrestrially sourced simulants. As such, a series of controlled environmental tests were performed to ascertain the origins of the high temperature outgassing and to develop heat treatments that can drive JSC-1A closer to lunar composition and behavior. It was found that in JSC-1A that distinct gas evolutions of water, carbon dioxide, and sulfur dioxide occur in both inert gas and vacuum. Additionally, the presence of hydrogen during heat treatments was shown to dramatically change gas evolutions, leading to distinctly more lunar-like composition and behavior from JSC-1A simulant.

sinter↗
NASA NTRSDate not supplied

Characterizing the Effects of Thermal Profile and Gas Environment on the Heat Treatment of JSC-1A Lunar Simulant Using Combined Thermogravimetry and Mass Spectroscopy

As NASA strives towards a long duration presence on the Moon, it has become increasingly important to learn how to better utilize resources from the lunar surface for everything from habitats, vehicle infrastructure, and chemical extraction. To that end, a variety of lunar simulants have been sourced from terrestrially available volcanic minerals and glass as Apollo regolith is a finite resource unavailable for experimentation needing large masses. However, while mineralogy and chemical composition can approach that of lunar material in these simulants, there are still distinct non-lunar phases such as hydrates, carbonates, sulfates, and clays that can cause simulants to behave distinctly non-lunar in a variety of processing conditions that would ideally be applied to lunar material. Notably, severe glassy bubbling has been documented in a variety of vacuum sintering experiments on JSC-1A lunar Maria simulant heated via microwaves. The origins of this outgassing have not been well understood, but are normally attributed to the decomposition of non-lunar contaminates intrinsic to virtually all terrestrially sourced simulants. As such, a series of controlled environmental tests were performed to ascertain the origins of the high temperature outgassing and to develop heat treatments that can drive JSC-1A closer to lunar composition and behavior. It was found that in JSC-1A that distinct gas evolutions of water, carbon dioxide, and sulfur dioxide occur in both inert gas and vacuum. Additionally, the presence of hydrogen during heat treatments was shown to dramatically change gas evolutions, leading to distinctly more lunar-like composition and behavior from JSC-1A simulant.

sinter↗
NASA NTRSDate not supplied

Predicting Char Yield of High-Temperature Resins

A simulation protocol is developed to predict the char yield of organic resins during high-temperature processing. Such in silico methods can help screen promising new formulations for advanced materials, but previously no chemistry-sensitive technique existed to predict the important experimental value of char yield. The method utilizes a reactive force field (ReaxFF) to model the chemical transformation of precursor monomers into carbonized structures during three processing stages: ramp-up to processing temperatures (~3000 K), pyrolysis, and quenching. Achieving good agreement with experimental char yields requires continuous removal of small byproduct molecules to mimic outgassing, and the application of high pressure to eliminate porosity and encourage graphitization. More than ten different resin chemistries are investigated, including arylacetylenes, cyanate esters, phthalonitriles, and polyimides, representing a diverse group of precursors with respect to initial cyclic content, heteroatoms and reactive groups. The protocol correctly predicts the relative char yield between the investigated chemistries and provides quantitative agreement with experimental values, especially for high char yield resins. The properties of the resins during processing are compared, including outgassing products, morphology of the final chemical configurations, cyclic content and mechanical properties.

polymer simulations, molecular dynamics↗
NASA NTRS2022

A Primordial Atmospheric Origin of Hydrospheric Deuterium Enrichment on Mars

The deuterium-to-hydrogen (D/H or 2H/1H) ratio of Martian atmospheric water (~6× standard mean ocean water, SMOW) is higher than that of known sources, requiring planetary enrichment. A recent measurement by NASA’s Mars Science Laboratory rover Curiosity of Hesperian-era (>3 Ga) clays yields a D/H ratio ~3×SMOW, demonstrating that most of the enrichment occurs early in Mars’s history, reinforcing the conclusions of Martian meteorite studies. As on Venus, Mars’s D/H enrichment is widely thought to reflect preferential loss to space of 1H (protium) relative to 2H (deuterium), but both the cause and the global environmental context of large and early hydrogen losses remain to be determined. Here, we apply a recent model of primordial atmosphere evolution to Mars, link the magma ocean of the accretion epoch with a subsequent water-ocean epoch, and calculate the behavior of deuterium for comparison with the observed record. In contrast to earlier works that consider Martian D/H fractionation in atmospheres in which hydrogen reservoirs are present exclusively as H2O or H2, here we consider 2-component (H2O-H2) outgassed atmospheres in which both condensed (H2O) and escaping (H2) components – and their interaction – are explicitly calculated. We find that a a ≈2-3× hydrospheric deuterium-enrichment is produced rapidly if the Martian magma ocean is chemically reducing at last equilibration with the primordial atmosphere, making H2 and CO the initially dominant species, with minor abundances of H2O and CO2. Reducing gases – in particular H2 – can cause substantial greenhouse warming and prevent a water ocean from freezing immediately after the magma ocean epoch. We find that greenhouse warming due to plausible H2 inventories (pH2=1-102 bars) yields surface temperatures high enough (Ts=290-560 K) to stabilize a water ocean and produce an early hydrological cycle through which surface water can be circulated. Moreover, the pressure-temperature conditions are high enough to produce ocean-atmosphere H2O-H2 isotopic equilibrium through gas-phase deuterium exchange such that surface H2O strongly concentrates deuterium relative to H2, which preferentially takes up protium and escapes from the primordial atmosphere. The efficient physical separation of deuterium-rich (H2O) and deuterium-poor (H2) species via condensation permits equilibrium isotopic partitioning and early atmospheric escape to be recorded in modern crustal reservoirs. The proposed scenario of primordial H2-CO-rich outgassing and escape suggests significant durations (>Myr) of chemical conditions on the Martian surface conducive to prebiotic chemistry immediately following magma ocean crystallization.

Mars↗
NASA NTRSDate not supplied

Predicting Char Yield of High-Temperature Resins

A simulation technique has been developed for predicting the char yield of organic resins during high-temperature processing. In silico methods can aid in the screening of new advanced materials for a number of important properties, but no chemistry-sensitive protocol currently exists for predicting the important experimental value of char yield. The proposed method utilizes a reactive force field (ReaxFF) to model the chemical transformation of precursor monomers into carbonized structures during three processing stages: ramp-up to pyrolysis temperatures (~3000 K), pyrolysis, and quenching. Achieving good agreement with experimental char yields requires continuous removal of small by-product molecules to mimic outgassing, and the application of high pressure to encourage the formation of a dense, glassy network. Six different resin chemistries were investigated: an ethynyl, a phenylethynyl, a cyanate ester, a phthalonitrile, acrylonitrile, and adamantane. These candidates represent a diverse group of precursors with respect to initial cyclic content, presence of heteroatoms, and types of reactive groups. The protocol developed accurately predicts the relative char yield between the investigated chemistries and provides quantitative agreement with experimental values, especially for high char yield resins. Several simulated properties of the carbonized structures are compared with experimental results, including outgassing products, morphology of the final chemical configurations, cyclic content, and mechanical properties.

polymer simulations, molecular dynamics↗
NASA NTRSDate not supplied

Predicting Char Yield of High-Temperature Resins

A simulation protocol is developed to predict the char yield of organic resins during high-temperature processing. Simulation protocol in silico methods can help screen promising new formulations for advanced materials, but previously no chemistry-sensitive technique existed to predict the important experimental value of char yield. The method utilizes a reactive force field (ReaxFF) to model the chemical transformation of precursor monomers into carbonized structures during three processing stages: ramp-up to processing temperatures (~3000 K), pyrolysis, and quenching. Achieving good agreement with experimental char yields requires continuous removal of small byproduct molecules to mimic outgassing, and the application of high pressure to eliminate porosity and encourage graphitization. More than ten different resin chemistries are investigated, including arylacetylenes, cyanate esters, phthalonitriles, and polyimides, representing a diverse group of precursors with respect to initial cyclic content, heteroatoms and reactive groups. The protocol correctly predicts the relative char yield between the investigated chemistries and provides quantitative agreement with experimental values, especially for high char yield resins. The properties of the resins during processing are compared, including outgassing products, morphology of the final chemical configurations, cyclic content and mechanical properties.

polymer simulations, molecular dynamics↗