Results for “atomic ordering” — Page 45

NASA NTRS1987

EXAFS: New tool for study of battery and fuel cell materials

Extended X ray absorption fine structure (EXAFS) is a powerful technique for probing the local atomic structure of battery and fuel cell materials. The major advantages of EXAFS are that both the probe and the signal are X rays and the technique is element selective and applicable to all states of matter. This permits in situ studies of electrodes and determination of the structure of single components in composite electrodes, or even complete cells. EXAFS specifically probes short range order and yields coordination numbers, bond distances, and chemical identity of nearest neighbors. Thus, it is ideal for structural studies of ions in solution and the poorly crystallized materials that are often the active materials or catalysts in batteries and fuel cells. Studies on typical battery and fuel cell components are used to describe the technique and the capability of EXAFS as a structural tool in these applications. Typical experimental and data analysis procedures are outlined. The advantages and limitations of the technique are also briefly discussed.

Mcbreen, James↗

NASA NTRS1996

Wetting Hysteresis at the Molecular Scale

The motion of a fluid-fluid-solid contact line on a rough surface is well known to display hysteresis in the contact angle vs. velocity relationship. In order to understand the phenomenon at a fundamental microscopic level, we have conducted molecular dynamics computer simulations of a Wilhelmy plate experiment in which a solid surface is dipped into a liquid bath, and the force-velocity characteristics are measured. We directly observe a systematic variation of force and contact angle with velocity, which is single-valued for the case of an atomically smooth solid surface. In the microscopically rough case, however, we find (as intuitively expected) an open hysteresis loop. Further characterization of the interface dynamics is in progress.

Jin, Wei↗

NASA NTRSDate not supplied

Near-term Persistent Platform Orbital Testbed: Three Candidate Architecture Options

On-orbit Servicing, Assembly, and Manufacturing (OSAM) will revolutionize the space industry by transforming the concept of operations of space systems and enabling new, radically different system implementations. These new implementations will benefit from a novel persistent asset design paradigm which focuses on evolvable designs that are tailored to the operational environment, not the launch environment. In addition, the ability to launch sub-systems independently enable future persistent assets to economically expand in capability and size, achieving cost effective and productive operations lasting for decades like terrestrial observatories. With few exceptions (International Space Station, Hubble Space Telescope, Mission Extension Vehicle customers), current space systems are not visited once they are operational. Leveraging emerging low cost commercial launch provides the ability to repeatedly and routinely revisit space systems. Thus, revolutionary new approaches for space system design are possible, creating completely new opportunities for small businesses and accelerating the growth of already established space industries. To usher in the revolutionary new operational paradigm, two things are needed. First, to build confidence in the technology and new paradigm, there must be a leading example, a bellwether persistent asset, that demonstrates the reliability and maturity of the new persistent asset paradigm (where repeated visits are common). Second, in order to rapidly advance and validate OSAM capabilities, an efficient means is required to conduct tests in the space environment. A persistent platform testbed satisfies both these needs. The space environment exhibits a plethora of characteristics that are difficult and costly to accurately simulate for a full system in a terrestrial laboratory, such as near zero gravity, a wide range of ionizing radiation types, atomic oxygen, and micro-meteoroids and space debris traveling at high velocity. In addition, since persistent assets range in mass from a few grams to several metric tons, it is difficult to accurately simulate interactions between these systems and visiting vehicles (that also exhibit a wide range of varying masses and capabilities). These interactions include the transmission of forces and/or exchanging mass (in the form of instruments, fuel, robotic assets, etc.). Thus, a rapid, versatile and cost efficient in-space testing capability that includes a persistent test platform and a surrounding in-space test zone is needed to mature technologies through experimentation. The testbed can provide common services, such as: power, thermal control, vibration isolation, data transmission between experiments and terrestrial experimenters, station-keeping, pointing, and robotic agents that can be leveraged by customer experiments. The onboard robotic agents can be used to provide payload handling services, such as: assembly, change out or upgrade, relocation, connecting/disconnecting utilities, inspection, repair or servicing, etc. Since the persistent platform cost will be amortized over many hosted payloads, its services can eventually be offered at a price much lower than if one were to design a unique and dedicated spacecraft and mission for those few experiments. The key to achieving an effective testbed is providing efficient cost effective access and infrastructure to a variety of commercial, academic and government customers coupled with extensibility, in the capability of an individual persistent platform test bed or replication of the test bed in a different operational regime. Three potential options for implementing a test bed were developed and evaluated in this study.

Persistent Platform↗

NASA NTRSDate not supplied

Near-term Persistent Platform Orbital Testbed: Three Candidate Architecture Options

On-orbit Servicing, Assembly, and Manufacturing (OSAM) will revolutionize the space industry by transforming the concept of operations of space systems and enabling new, radically different system implementations. These new implementations will benefit from a novel persistent asset design paradigm which focuses on evolvable designs that are tailored to the operational environment, not the launch environment. In addition, the ability to launch sub-systems independently enable future persistent assets to economically expand in capability and size, achieving cost effective and productive operations lasting for decades like terrestrial observatories. With few exceptions (International Space Station, Hubble Space Telescope, Mission Extension Vehicle customers), current space systems are not visited once they are operational. Leveraging emerging low cost commercial launch provides the ability to repeatedly and routinely revisit space systems. Thus, revolutionary new approaches for space system design are possible, creating completely new opportunities for small businesses and accelerating the growth of already established space industries. To usher in the revolutionary new operational paradigm, two things are needed. First, to build confidence in the technology and new paradigm, there must be a leading example, a bellwether persistent asset, that demonstrates the reliability and maturity of the new persistent asset paradigm (where repeated visits are common). Second, in order to rapidly advance and validate OSAM capabilities, an efficient means is required to conduct tests in the space environment. A persistent platform testbed satisfies both these needs. The space environment exhibits a plethora of characteristics that are difficult and costly to accurately simulate for a full system in a terrestrial laboratory, such as near zero gravity, a wide range of ionizing radiation types, atomic oxygen, and micro-meteoroids and space debris traveling at high velocity. In addition, since persistent assets range in mass from a few grams to several metric tons, it is difficult to accurately simulate interactions between these systems and visiting vehicles (that also exhibit a wide range of varying masses and capabilities). These interactions include the transmission of forces and/or exchanging mass (in the form of instruments, fuel, robotic assets, etc.). Thus, a rapid, versatile and cost efficient in-space testing capability that includes a persistent test platform and a surrounding in-space test zone is needed to mature technologies through experimentation. The testbed can provide common services, such as: power, thermal control, vibration isolation, data transmission between experiments and terrestrial experimenters, station-keeping, pointing, and robotic agents that can be leveraged by customer experiments. The onboard robotic agents can be used to provide payload handling services, such as: assembly, change out or upgrade, relocation, connecting/disconnecting utilities, inspection, repair or servicing, etc. Since the persistent platform cost will be amortized over many hosted payloads, its services can eventually be offered at a price much lower than if one were to design a unique and dedicated spacecraft and mission for those few experiments. The key to achieving an effective testbed is providing efficient cost effective access and infrastructure to a variety of commercial, academic and government customers coupled with extensibility, in the capability of an individual persistent platform test bed or replication of the test bed in a different operational regime. Three potential options for implementing a test bed were developed and evaluated in this study.

Persistent Platform↗

NASA NTRSDate not supplied

Metrological and Spectral Characterization of the Aspera Flight Optics

Aspera is a NASA's Astrophysics Pioneers mission, led by the University of Arizona. The aim of this mission is to study the presence of hot gasses (T=10^5-10^6 K) in the circumgalactic medium (CGM) and how the flow of these gasses affects galactic formation. One key enabling technology in the Aspera optical system is the use of more efficient UV-reflective optical coatings particularly at around 103.2 nm where the O VI emission line is located . In order to meet radiometric effective area requirements, the Goddard Space Flight Center (GSFC) code 551 Optics Branch applied Al (aluminum) + eLiF (enhanced lithium fluoride) on these optics, where the Al+LiF is annealed at elevated temperature (~250˚C) after the deposition and thus providing an improved version of the Al+LiF used in FUSE . Furthermore, these optics are encapsulated with a thin film of atomic layer deposited MgF2 at the Jet Propulsion Laboratory for enhanced durability . The efficiency and durability of these coatings depends on the quality of the optical surface in terms of cleanliness and roughness. Roughness increases the scatter off the coating and reduces the specular reflectance, and surface contaminants can accommodate moisture and other contaminants, increase scattering, and are weak points in the coating that may affect adhesion and subsequently the longevity of these coatings. Extensive optical metrology is necessary to minimize and quantify the impact of surface roughness and contaminants on optical surfaces. In this proceeding we report the inspection procedure implemented for Aspera optics at GSFC, from initial receiving of the optics to post-coating. Inspection includes Atomic Force Microscopy (AFM), Scanning White Light Interferometry (SWILI), Dark Field Microscopy (DFM), Phase Shifting Interferometry (PSI), and Vacuum ultraviolet (VUV) spectroscopy. Combinations of these techniques are used to inspect flight optics at each of the following steps: i) as-received, pre-cleaning inspection, ii) pre-coating, post-cleaning inspection, and iii) post-coating inspection. The evolution of roughness and other surface inspections such as contaminants are compared between each step to quantify the effect each step has on the flight optics. The final far ultraviolet (FUV) spectral performance of witness samples coated with the flight optics are presented.

Far Ultraviolet (FUV)↗

NASA NTRS1991

Surface disordering of Pb(110)

A molecular dynamics simulation of Pb(110), using embedded atom method energy functional and two-body potential derived for the purpose, shows that near 400 K the three surface layers begin to disorder well before the bulk (interior) layers. Transfer of atoms from the first subsurface layer to the surface layer occurs. Disordering propagates beyond the top three layers above 550 K, accompanied by formation of an adlayer and vacancies in the top three layers. Behavior of the two-dimensional layer structure factors indicates that disordering is anisotropic. Simulation results are consistent with experimental observations of surface roughening near 400 K and more extensive surface ordering above 525 K. Results are consistent with simulations for Ni and Al.

Tibbits, P.↗

NASA NTRS2005

A Concept for the Inclusion of Analytical and Computational Capability in Existing Systems for Measurement of Neutron Flux

For approximately two decades, efforts have been sponsored by NASA's Marshall Space Flight Center to make possible high-speed, automated classification and quantification of constituent materials in various harsh environments. MSFC, along with the Air Force/Arnold Engineering Development Center, has led the work, developing and implementing systems that employ principles of emission and absorption spectroscopy to monitor molecular and atomic particulates in gas plasma of rocket engine flow fields. One such system identifies species and quantifies mass loss rates in H2/O2 rocket plumes. Other gases have been examined and the physics of their detection under numerous conditions were made a part of the knowledge base for the MSFC/USAF team. Additionally, efforts are being advanced to hardware encode components of the data analysis tools in order to address real-time operational requirements for health monitoring and management. NASA has a significant investment in these systems, warranting a spiral approach that meshes current tools and experience with technological advancements. This paper addresses current systems - the Optical Plume Anomaly Detector (OPAD) and the Engine Diagnostic Filtering System (EDIFIS) - and discusses what is considered a natural progression: a concept for migrating them towards detection of high energy particles, including neutrons and gamma rays. The proposal outlines system development to date, basic concepts for future advancements, and recommendations for accomplishing them.

Patrick, Clinton↗

NASA NTRS2015

Theoretical Studies of Spectroscopic Line Mixing in Remote Sensing Applications

The phenomenon of collisional transfer of intensity due to line mixing has an increasing importance for atmospheric monitoring. From a theoretical point of view, all relevant information about the collisional processes is contained in the relaxation matrix where the diagonal elements give half-widths and shifts, and the off-diagonal elements correspond to line interferences. For simple systems such as those consisting of diatom-atom or diatom-diatom, accurate fully quantum calculations based on interaction potentials are feasible. However, fully quantum calculations become unrealistic for more complex systems. On the other hand, the semi-classical Robert-Bonamy (RB) formalism, which has been widely used to calculate half-widths and shifts for decades, fails in calculating the off-diagonal matrix elements. As a result, in order to simulate atmospheric spectra where the effects from line mixing are important, semi-empirical fitting or scaling laws such as the ECS (Energy-Corrected Sudden) and IOS (Infinite-Order Sudden) models are commonly used. Recently, while scrutinizing the development of the RB formalism, we have found that these authors applied the isolated line approximation in their evaluating matrix elements of the Liouville scattering operator given in exponential form. Since the criterion of this assumption is so stringent, it is not valid for many systems of interest in atmospheric applications. Furthermore, it is this assumption that blocks the possibility to calculate the whole relaxation matrix at all. By eliminating this unjustified application, and accurately evaluating matrix elements of the exponential operators, we have developed a more capable formalism. With this new formalism, we are now able not only to reduce uncertainties for calculated half-widths and shifts, but also to remove a once insurmountable obstacle to calculate the whole relaxation matrix. This implies that we can address the line mixing with the semi-classical theory based on interaction potentials between molecular absorber and molecular perturber. We have applied this formalism to address the line mixing for Raman and infrared spectra of molecules such as N2, C2H2, CO2, NH3, and H2O. By carrying out rigorous calculations, our calculated relaxation matrices are in good agreement with both experimental data and results derived from the ECS model.

Formalism↗

NASA NTRS1979

Reaction between nitric oxide and ozone in solid nitrogen

Nitrogen dioxide, NO2, is produced when nitric oxide, NO, and ozone, O3, are suspended in a nitrogen matrix at 11-20 K. The NO2 is formed with first-order kinetics, a 12 K rate constant of (1.4 + or - 0.2) x 0.00001/sec, and an apparent activation energy of 106 + or - 10 cal/mol. Isotopic labeling, variation of concentrations, and cold shield experiments show that the growth of NO2 is due to reaction between ozone molecules and NO monomers, and that the reaction is neither infrared-induced nor does it seem to be a heavy atom tunneling process. Reaction is attributed to nearest-neighbor NO.O3 pairs probably held in a specific orientational relationship that affects the kinetic behavior. When the temperature is raised, more such reactive pairs are generated, presumably by local diffusion. Possible mechanisms are discussed.

Lucas, D.↗

NASA NTRS1988

Kinetics of CH(X 2Pi) radical reactions with cyclopropane, cyclopentane, and cyclohexane

Rate constants have been obtained for CH(X 2Pi) radical reactions with cyclopropane, cyclopentane, and cyclohexane in order to establish the rate of CH insertion into secondary C-H bonds in alkanes. Data indicate that there is no measurable dependence on photolysis laser energy. The reactions all exhibited rate constants that decrease with increasing temperature. It is suggested that a possible set of pathways for the cycloalkane reactions is a ring-opening process where the excited adduct decomposes to a hydrogen atom and a diene.

Zabarnick, S.↗

NASA NTRS1988

The equation of state for stellar envelopes. II - Algorithm and selected results

A free-energy-minimization method for computing the dissociation and ionization equilibrium of a multicomponent gas is discussed. The adopted free energy includes terms representing the translational free energy of atoms, ions, and molecules; the internal free energy of particles with excited states; the free energy of a partially degenerate electron gas; and the configurational free energy from shielded Coulomb interactions among charged particles. Internal partition functions are truncated using an occupation probability formalism that accounts for perturbations of bound states by both neutral and charged perturbers. The entire theory is analytical and differentiable to all orders, so it is possible to write explicit analytical formulas for all derivatives required in a Newton-Raphson iteration; these are presented to facilitate future work. Some representative results for both Saha and free-energy-minimization equilibria are presented for a hydrogen-helium plasma with N(He)/N(H) = 0.10. These illustrate nicely the phenomena of pressure dissociation and ionization, and also demonstrate vividly the importance of choosing a reliable cutoff procedure for internal partition functions.

Mihalas, Dimitri↗

NASA NTRS1991

Electric and magnetic field measurements inside a high-velocity neutral beam undergoing ionization

Vector electric field measurements were made inside two ionizing, high-velocity streams of barium atoms in the earth's ionosphere, and a variety of electrical phenomena across the frequency spectrum are reported. A very large quasi-dc electric field was detected antiparallel to the beam velocity at a roughly 45 deg angle with the magnetic field B0. A very large component of E is found parallel to B0. The fluctuating electric fields are also quite large, of the same order of magnitude as the quasi-dc pulse. The wave energy maximizes at frequencies below the barium lower hybrid frequency and includes strong signatures of the oxygen cyclotron frequency. Measurements made on a subpayload separated across B0 by several hundred meters and along B0 by several km do not show the large pulse. Very large amplitude magnetic field fluctuations were observed in both bursts.

Kelley, M. C.↗

NASA NTRS1991

Relative contributions of discrete and continuum absorption to the photodissociation of vibrationally excited O2 (v = 12-20)

In order to test the proposal that photodissociation of highly vibrationally excited O2 in the Schumann-Runge (SR) band is a source of upper stratospheric ozone, cross sections for the band and continuum absorption are calculated. Calculated maximum SR cross sections are in the 1-2 x 10 to the -18th sq cm range, with the O2(B) state contributing 2-3 orders of magnitude greater absorption than the 1 3Pi(u) state. For v-double prime = 12, it is shown that the SR band and continuum cross sections merge smoothly at 250 nm. It is shown that numerous processes, the most important of which is nonlinear photoabsorption, ultimately lead to the prediction that narrow laser line absorption in the 248-nm region should generate comparable O atom yields whether absorption is into the bands or the continuum. In the atmosphere, SR band absorption is the dominant process.

Saxon, R. P.↗

NASA NTRS1995

Structure of a swirl-stabilized combusting spray

Measurements of the structure of a swirl-stabilized, reacting spray are presented. The configuration consisted of a research air-assist atomizer located in the center surrounded by a co-flowing airstream. Both the air-assist and co-flowing streams had swirl imparted to them in the same direction with 45-deg angle swirlers. The fuel and air entered the combustor at ambient temperature and the combustor was operated in an unconfined environment. The gas phase was seeded with aluminum-oxide particles in order to obtain velocity measurements. Mean velocity measurements for the gas phase are reported for both an isothermal, single-phase case without drops and a reacting spray case at axial distances from 2.5 to 50 mm downstream of the nozzle. Heptane fuel was used for all the experiments. Drop size and mean velocity and drop number flux are also reported for five axial distances downstream. The measurements were performed using a two-component phase/Doppler particle analyzer. Profiles across the entire flowfield where velocities were significant are presented. Mean gas-phase temperatures were also measured intrusively using a single pt/pt-13%rh thermocouple and are also reported at axial distances from 2.5 to 50 "im downstream of the nozzle.

Bulzan, Daniel L.↗

NASA NTRS1996

Gravitational Redshift in a Local Freely Falling Frame: A Proposed New Null Test of the Equivalence Principle

We consider the gravitational redshift effect measured by an observer in a local freely failing frame (LFFF) in the gravitational field of a massive body. For purely metric theories of gravity, the metric in a LFFF is expected to differ from that of flat spacetime by only "tidal" terms of order (GM/c(exp 2)R)(r'/R )(exp 2), where R is the distance of the observer from the massive body, and r' is the coordinate separation relative to the origin of the LFFF. A simple derivation shows that a violation of the equivalence principle for certain types of "clocks" could lead to a larger apparent redshift effect of order (1 - alpha)(G M/c(exp 2)R)(r'/R), where alpha parametrizes the violation (alpha = 1 for purely metric theories, such as general relativity). Therefore, redshift experiments in a LFFF with separated clocks can provide a new null test of the equivalence principle. With presently available technology, it is possible to reach an accuracy of 0.01% in the gravitational field of the Sun using an atomic clock orbiting the Earth. A 1% test in the gravitational field of the galaxy would be possible if an atomic frequency standard were flown on a space mission to the outer solar system.

Krisher, Timothy P.↗

NASA NTRS2003

Atomic-scale Modeling of the Structure and Dynamics of Dislocations in Complex Alloys at High Temperatures

We report on the progress made during the first year of the project. Most of the progress at this point has been on the theoretical and computational side. Here are the highlights: (1) A new code, tailored for high-end desktop computing, now combines modern Accelerated Dynamics (AD) with the well-tested Embedded Atom Method (EAM); (2) The new Accelerated Dynamics allows the study of relatively slow, thermally-activated processes, such as diffusion, which are much too slow for traditional Molecular Dynamics; (3) We have benchmarked the new AD code on a rather simple and well-known process: vacancy diffusion in copper; and (4) We have begun application of the AD code to the diffusion of vacancies in ordered intermetallics.

Daw, Murray S.↗

NASA NTRS2014

Materials International Space Station Experiment (MISSE): Overview, Accomplishments and Future Needs

Materials and devices used on the exterior of spacecraft in low Earth orbit (LEO) are subjected to environmental threats that can cause degradation in material properties, possibly threatening spacecraft mission success. These threats include: atomic oxygen (AO), ultraviolet and x-ray radiation, charged particle radiation, temperature extremes and thermal cycling, micrometeoroid and debris impacts, and contamination. Space environmental threats vary greatly based on spacecraft materials, thicknesses and stress levels, and the mission environment and duration. For more than a decade the Materials International Space Station Experiment (MISSE) has enabled the study of the long duration environmental durability of spacecraft materials in the LEO environment. The overall objective of MISSE is to test the stability and durability of materials and devices in the space environment in order to gain valuable knowledge on the performance of materials in space, as well as to enable lifetime predictions of new materials that may be used in future space flight. MISSE is a series of materials flight experiments, which are attached to the exterior of the International Space Station (ISS). Individual experiments were loaded onto suitcase-like trays, called Passive Experiment Containers (PECs). The PECs were transported to the ISS in the Space Shuttle cargo bay and attached to, and removed from, the ISS during extravehicular activities (EVAs). The PECs were retrieved after one or more years of space exposure and returned to Earth enabling post-flight experiment evaluation. MISSE is a multi-organization project with participants from the National Aeronautics and Space Administration (NASA), the Department of Defense (DoD), industry and academia. MISSE has provided a platform for environmental durability studies for thousands of samples and numerous devices, and it has produced many tangible impacts. Ten PECs (and one smaller tray) have been flown, representing MISSE 1 through MISSE 8, yielding long-duration space environmental performance and durability data that enable material validation, processing recertification and space qualification; improved predictions of materials and component lifetimes in space; model verification and development; and correlation factors between space-exposure and ground-facilities enabling more accurate in-space performance predictions based on ground-laboratory testing. A few of the many experiment results and observations, and their impacts, are provided. Those highlighted include examples on improved understanding of atomic oxygen scattering mechanisms, LEO coating durability results, and polymer erosion yields and their impacts on spacecraft design. The MISSE 2 Atomic Oxygen Scattering Chamber Experiment discovered that the peak flux of scattered AO was determined to be 45 deg from normal incidence, not the model predicted cosine dependence. In addition, the erosion yield (E(sub y)) of Kapton H for AO scattered off oxidized-Al is 22% of the E(sub y) of direct AO impingement. These results were used to help determine the degradation mechanism of a cesium iodide detector within the Hubble Space Telescope Cosmic Origins Spectrograph Experiment. The MISSE 6 Indium Tin Oxide (ITO) Degradation Experiment measured surface electrical resistance of ram and wake ITO coated samples. The data confirmed that ITO is a stable AO protective coating, and the results validated the durability of ITO conductive coatings for solar arrays for the Atmosphere-Space Transition 2 Explorer program. The MISSE 2, 6 and 7 Polymer Experiments have provided LEO AO Ey data on over 120 polymer and composites samples. The flight E(sub y) values were found to range from 3.05 x 10(exp -26) cu cm/atom for the AO resistant polymer CORIN to 9.14 x 10(exp -26) cu cm/atom for polyoxymethylene (POM). In addition, flying the same polymers on different missions has advanced the understanding of the AO E(sub y) dependency on solar exposure for polymers containing fluorine. The MISSE polymer results are highly requested and have impacted spacecraft design for WorldView-2 & -3, the Global Precipitation Measurement-Microwave Imager, and other spacecraft. The flight data has enabled the development of an Atomic Oxygen Erosion Predictive Tool that allows the erosion prediction of new and non-flown polymers. The data has also been used to develop a new NASA Technical Standards Handbook "Spacecraft Polymers Atomic Oxygen Durability Handbook." Many intangible benefits have also been derived from MISSE. For example, over 40 students have collaborated on Glenn's MISSE experiments, which have resulted in greater than $80K in student scholarships and awards in national and international science fairs. Students have also given presentations and won poster competition awards at international space conferences.

Flight Experiment↗

NASA NTRS1977

The molecular composition of dense interstellar clouds

Presented in this paper is an ab initio chemical model for dense interstellar clouds that incorporates 598 grain surface reactions, with small grains providing the reaction area. Gas-phase molecules are depleted through collisions with grains. The abundances of 372 chemical species are calculated as a function of time and are found to be of sufficient magnitude to explain most observations. Peak abundances are achieved on time scales of the order of 100,000 to 1 million years, depending on cloud density and kinetic temperature. The reaction rates for ion-molecule chemistry are approximately the same, indicating that surface and gas-phase chemistry may be coupled in certain regions. The composition of grain mantles is shown to be a function of grain radius. In certain grain-size ranges, large molecules containing two or more heavy atoms are more predominant than lighter 'ices' - H2O, NH3, and CH4. It is possible that absorption due to these large molecules in the mantle may contribute to the observed 3-micron band in astronomical spectra.

Allen, M.↗