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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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At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Hierarchical Defect Engineering for LiCoO 2 through Low-Solubility Trace Element Doping

Real-world industry-relevant battery composite electrodes are hierarchically structured. Their structural and chemical complexity is featured by ubiquitous multi-scale porosity and cracks, solid-solid and solid-liquid interfaces, compositional and redox heterogeneity, as well as lattice disordering and deformation. In particular for the active cathode particles, which are the fundamental building blocks for the energy reservoir, it is a consensus that these structural and chemical defects could have a profound impact on the battery performance. An in-depth understanding of the underlying mechanisms could critically inform the cathode material engineering, which would have a tremendous potential but remains a daunting challenge at present. In this work, we tackle this question by studying LiCoO 2 (LCO) with trace doping of Ti, which exhibits a low solubility in the LCO layered lattice. Additionally, we observed the spontaneous and heterogeneous segregation of the dopant (Ti) across a wide range of length scales. In addition to the modification of the particle surface and the buried grain boundaries within the particle, we reveal that the Ti doping has induced a significant amount of lattice distortions, which, in turn, promotes the robustness of the LCO lattice at high state of charge (above 4.5V). Our result formulates a multi-scale defect engineering strategy that could be applicable to the synthesis of a broad range of energy materials for applications in batteries and beyond.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Modeling solvent evaporation during thin film formation in phase separating polymer mixtures

Preparation of thin films by dissolving polymers in a common solvent followed by evaporation of the solvent has become a routine processing procedure. However, modeling of thin film formation in an evaporating solvent has been challenging due to a need to simulate processes at multiple length and time scales. In this paper, we present a methodology based on the principles of linear non-equilibrium thermodynamics, which allows systematic study of various effects such as the changes in the solvent properties due to phase transformation from liquid to vapor and polymer thermodynamics resulting from such solvent transformations. The methodology allows for the derivation of evaporative flux and boundary conditions near each surface for simulations of systems close to the equilibrium. We apply it to study thin film microstructural evolution in phase segregating polymer blends dissolved in a common volatile solvent and deposited on a planar substrate. Finally, effects of the evaporation rates, interactions of the polymers with the underlying substrate and concentration dependent mobilities on the kinetics of thin film formation are studied.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Ferromagnetism in Gd doped ZnO nanowires: A first principles study

In several experimental studies, room temperature ferromagnetism in Gd-doped ZnO nanostructures has been achieved. However, the mechanism and the origin of the ferromagnetism remain controversial. We investigate the structural, magnetic, and electronic properties of Zn{sub 48}O{sub 48} nanowires doped with Gd, using density functional theory. Our findings indicate that substitutionally incorporated Gd atoms prefer occupying the surface Zn sites. Moreover, the formation energy increases with the distance between Gd atoms, signifying that no Gd-Gd segregation occurs in the nanowires within the concentration limit of ≤2%. Gd induces ferromagnetism in ZnO nanowires with magnetic coupling energy up to 21 meV in the neutral state, which increases with additional electron and O vacancy, revealing the role of carriers in magnetic exchange. The potential for achieving room temperature ferromagnetism and high T{sub C} in ZnO:Gd nanowires is evident from the large ferromagnetic coupling energy (200 meV) obtained with the O vacancy. Density of states shows that Fermi level overlaps with Gd f states with the introduction of O vacancy, indicating the possibility of s-f coupling. These results will assist in understanding experimental findings in Gd-doped ZnO nanowires.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Physical vapor deposition of organic glasses (Final Report)

As of 2009, when this project began, it had been established that physical vapor deposition (PVD) could produce high density and high stability (“ultrastable”) glasses of two organic molecules. With this project, we established that ultrastability was a quite general result for PVD glasses of organic molecules and, in particular, for the organic semiconductors used to produce organic light emitting diodes (OLEDs). We established that ultrastable glasses have enhanced photochemical and chemical stability, and increased resistance to crystallization. We developed a temperature-gradient deposition stage to more efficiently screen the properties of PVD glasses. We established that PVD glasses are usually anisotropic and that this anisotropy can be controlled. We characterized the unusual transformation mechanism of PVD glasses, which superficially is more similar to crystals than liquid-cooled glasses. In the most recent grant cycle, we extended these results to co-deposition of two organic semiconductors, showing that mixed PVD glasses of these systems usually showed ultrastability and high density; in two cases, co-deposition results in component segregation, and deposition conditions can be adjusted to control domain size. In our work since 2009, we established that the surface equilibration mechanism can successfully explain almost all of the properties of PVD glasses, and that this mechanism can provide useful predictions regarding stability and anisotropy.

36 MATERIALS SCIENCE↗
DOE OSTI2025

In-situ/operando study of Cu-based nanocatalysts for CO 2 electroreduction using electrochemical liquid cell TEM

The structure of a nanocatalyst during electrocatalytic reactions often deviates from its pristine structure due to intrinsic properties, or physical and chemical adsorption at the catalytic surfaces. Taking Cu-based catalysts for CO 2 electroreduction reactions (CO 2 RR) as an example, they often experience segregation, leaching, and alloying during reactions. With the recent breakthrough development of high-resolution polymer electrochemical liquid cells, in-situ electrochemical liquid cell transmission electron microscopy (EC-TEM) alongside other advanced microscopy techniques, has become a powerful platform for revealing electrocatalysts restructuring at the atomic level. Considering the complex reactions involving electrified solid-liquid interfaces and catalyst structural evolution with intermediates, systematic studies with multimodal approaches are crucial. In this article, we demonstrate a research protocol for the study of electrocatalysts structural evolution during reactions using the in-situ EC-TEM platform. Using Cu and CuAg nanowire catalysts for CO 2 RR as model systems, we describe the experimental procedures and findings. We highlight the platform’s crucial role in elucidating atomic-scale pathways of nanocatalyst restructuring and identifying catalytic active sites, as well as avoiding potential artifacts to ensure unbiased conclusions. Using the multimodal characterization toolbox, we provide the opportunity to correlate the structure of a working catalyst with its performance. Finally, we discuss advancements as well as the remaining gap in elucidating the structural-performance relationship of working catalysts. We expect this article will assist in establishing guidelines for future investigations of complex electrochemical reactions, such as CO 2 RR and other catalytic processes, using the in-situ EC-TEM platform.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Low Temperature Photoluminescence of PVT Grown ZnSe and ZnSeTe

ZnSe and ZnSeTe single crystals were grown by physical vapor transport (PVT) technique horizontally and vertically. The grown ZnSe and ZnSeTe single crystals were characterized by low temperature photoluminescence at 5 to 10 K using the 3.4 eV emission of an argon laser. The intensity of the sharp near band edge defect lines at 2.799, 2.783 eV and the intrinsic free exciton line at 2.802 eV were mapped on various crystal surfaces with different orientations to the gravitational field. The results show the effects of gravity vector orientation on the defect segregation. Comparison of the photoluminescence spectra of the ZeSe crystal before and after annealing in the Zn vapor shows that the 2.783 eV line of ZnSe crystal is related to the zinc vacancy. The photoluminescence spectra of the ternary ZnSeTe crystal were characterized by a single broad band from 2.2 to 2.4 eV, with a Full Width at Half Maximum (FWHM) of about 100 meV. The temperature dependence of the peak position and intensity were determined from 7 to 150 K.

Wang, Ling Jun↗
NASA NTRS2013

Assessing Habitability: Lessons from the Phoenix Mission

The Phoenix mission's key objective was to search for a habitable zone. The Phoenix lander carried a robotic arm with digging scoop to collect soil and icy material for analysis with an instrument payload that included volatile mineral and organic analysis(3) and soil ionic chemistry analysis (4). Results from Phoenix along with theoretical modeling and other previous mission results were used to evaluate the habitability of the landing site by considering four factors that characterize the environments ability to support life as we know it: the presence of liquid water, the presence of an energy source to support metabolism, the presence of nutrients containing the fundamental building blocks of life, and the absence of environmental conditions that are toxic to or preclude life. Phoenix observational evidence for the presence of liquid water (past or present) includes clean segregated ice, chemical etching of soil grains, calcite minerals in the soil and variable concentrations of soluble salts5. The maximum surface temperature measured was 260K so unfrozen water can form only in adsorbed films or saline brines but warmer climates occur cyclically on geologically short time scales due to variations in orbital parameters. During high obliquity periods, temperatures allowing metabolism extend nearly a meter into the subsurface. Phoenix discovered ~1%w/w perchlorate salt in the soil, a chemical energy source utilized by a wide range of microbes. Nutrient sources including C, H, N, O, P and S compounds are supplied by known atmospheric sources or global dust. Environmental conditions are within growth tolerance for terrestrial microbes. Summer daytime temperatures are sufficient for metabolic activity, the pH is 7.8 and is well buffered and the projected water activity of a wet soil will allow growth. In summary, martian permafrost in the north polar region is a viable location for modern life. Stoker et al. presented a formalism for comparing the habitability of various regions visited to date on Mars that involved computing a habitability probability, defined as the product of probabilities for the presence of liquid water (P(sub lw)), energy (P(sub e)), nutrients (P(sub ch)), and a benign environment (P(sub b)). Using this formalism, they argued that the Phoenix site was the most habitable of any site visited to date by landed missions and warranted a follow up mission to search for modern evidence of life. This paper will review that conclusion in view of more recent information from the Mars Exploration Rovers and Mars Science Lander missions.

Stoker, Carol R.↗
DOE OSTI2019

Stabilizing single atoms and a lower oxidation state of Cu by a ½[110]{100} edge dislocation in Cu-CeO 2

Stabilizing atomically dispersed catalytic metal species at surfaces is a significant challenge for obtaining high-performance single atom catalysts. This is because of the strong tendency for the dispersed metal atoms to agglomerate. We propose that dislocations can provide a strong anchor for stabilizing single atoms. A ½[110]{100} edge dislocation in Cu doped ceria, Cu-CeO 2 , is investigated as a model system with density functional theory. The defect formation energies are found to be lower at the dislocation core, with a large segregation energy ranging within 0.8–2.5 eV depending on the site and species at the dislocation core. The high segregation energy indicates that the edge dislocations can enrich Cu defects in an atomically sized area and, thus, have a potential to strongly anchor single atom species at surfaces. Moreover, the edge dislocation also stabilizes reduced cation species, Cu (1+) and Ce (3+). The more reduced dislocation core can offer high concentration of oxygen vacancy as well as in-gap electronic states which provide more reactivity for surface reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Segregation of Al and its effect on coercivity in Nd-Fe-B

Doping a small amount of Al can effectively enhance coercivity in Nd-Fe-B magnets. Here we investigated the partitioning behavior of Al and its effect on coercivity in Nd-Fe-B using first principles DFT (density functional theory) calculation and micromagnetic simulation. The calculated substitution energies of Fe by Al are negative at the crystallographic sites of 4c and 8j 2 while they are positive values at the other sites in Nd 2 Fe 14 B (2:14:1), implying a small solubility of Al in 2:14:1. Further, Al prefers to segregate at grain boundary (GB) and stabilize the Nd-Fe-Al phase with a Nd 6 Fe 13 Si-type tetragonal structure (6:13:1). The formation of the antiferromagnetic or weak ferrimagnetic 6:13:1-like phase depletes Fe and reduces the amount of ferromagnetic Nd–Fe type grain boundary phase (GBP), which weakens the inter-grain magnetic interaction. Micromagnetic simulations indicate that the 6:13:1-like GBP increases the pinning field of magnetic domain wall at GB and suppresses the nucleation of reversal magnetic domain on the grain surface of 2:14:1 during demagnetization process. The formation of Al-rich shell on 2:14:1 grain surface can further moderately increase the domain pinning field at GB and the nucleation field of 2:14:1 grain. Developing novel processing method to tailor Al segregation and promote formation of 6:13:1-like phase at GB can be a promising approach to improve coercivity in Nd-Fe-B magnet.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Ionic Precursors Transformed Into Vinyl Acetate Synthesis Catalyst via Reaction-Driven Restructuring

Conventional preparation of supported bimetallic catalysts relies on solution-mediated metal salt immobilization and pre-formation of alloy nanoparticles before reaction. Here, we report a fundamentally different synthesis strategy of using a physical mixture of salt precursors to generate an active catalyst during reaction. The catalytic structure is generated in situ from Pd3(OAc)6, Au(OH)3, and KOAc through H2 treatment and reaction-driven restructuring under vinyl acetate monomer (VAM) synthesis conditions. Ascertained from in situ X-ray diffraction and operando infrared spectroscopy analyses, reduction treatment produces segregated Pd and Au domains, and subsequent exposure to a VAM reaction mixture triggers dynamic extraction of Pd from the metal surface. This latter process, mediated by acetate-assisted redox cycles, facilitates Pd migration toward Au domains to form a near-surface localized Pd50Au50 alloy phase. Monometallic Pd domains serve as a reservoir of Pd to the alloy phase, leading to and sustaining a more Pd-enriched active surface and a higher population of accessible Pd sites, compared to a conventionally prepared K-PdAu/SiO2 catalyst. Consequently, this leads to a twofold increase in the VAM formation rate, demonstrating highly active bimetallic catalysts can be generated through the gas-phase treatment of physically mixed ionic precursors.

Cha, Byeong Jun [Rice University]↗
DOE OSTI2017

Scanning Tunneling Microscopy Study of the Structure and Interaction Between Carbon Monoxide and Hydrogen on the Ru(0001) Surface

Here, we use scanning tunneling microscopy (STM) to investigate the spatial arrangement of carbon monoxide (CO) and hydrogen (H) co-adsorbed on a model catalyst surface, Ru(0001). We find that at cryogenic temperatures CO forms small triangular islands of up to 21 molecules with hydrogen segregated outside of the islands. Furthermore, whereas for small island sizes (3-6 CO molecules) the molecules adsorb at hcp sites, a registry shift towards top sites occurs for larger islands (10-21 CO molecules). To characterize the CO structures better and to help interpret the data, we carried out density functional theory (DFT) calculations of the structure and simulations of the STM images, which reveal a delicate interplay between the repulsions of the different species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The miniJPAS survey: White dwarf science with 56 optical filters

We analyze the white dwarf population in miniJPAS, the first square degree observed with 56 medium-band, 145 Å in width optical filters by the Javalambre Physics of the accelerating Universe Astrophysical Survey (J-PAS), to provide a data-based forecast for the white dwarf science with low-resolution ($R$ ~ 50) photo-spectra. We define the sample of the bluest point-like sources in miniJPAS with $r$ < 21.5 mag, a point-like probability larger than 0.5, ($u$ - $r$)< 0.80 mag, and ($g$ - $i$)< 0.25 mag. This sample comprises 33 sources with spectroscopic information: 11 white dwarfs and 22 quasi-stellar objects (QSOs). We estimate the effective temperature ($T$ eff ), the surface gravity, and the composition of the white dwarf population by a Bayesian fitting to the observed photo-spectra. The miniJPAS data are sensitive to the Balmer series and the presence of polluting metals. Our results, combined with those from the Javalambre Photometric Local Universe Survey (J-PLUS) which has a lower spectral resolution but has already observed thousands of white dwarfs, suggest that J-PAS photometry would permit – down to $r$ ~ 21.5 mag and at least for sources with 7000 < $T$ eff < 22 000 K – both the classification of the observed white dwarfs into H-dominated and He-dominated with 99% confidence and the detection of calcium absorption for equivalent widths larger than 15 Å. The effective temperature is estimated with a 2% uncertainty, which is close to the 1% from spectroscopy. A precise estimation of the surface gravity depends on the available parallax information. In addition, the white dwarf population at $T$ eff > 7000 K can be segregated from the bluest extragalactic QSOs, providing a clean sample based on optical photometry alone. The J-PAS low-resolution photo-spectra would produce precise effective temperatures and atmospheric compositions for white dwarfs, complementing the data from Gaia. J-PAS will also detect and characterize new white dwarfs beyond the Gaia magnitude limit, providing faint candidates for spectroscopic follow-up.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Epi-cleaning of Ge/GeSn heterostructures

We demonstrate a very-low temperature cleaning technique based on atomic hydrogen irradiation for highly (1%) tensile strained Ge epilayers grown on metastable, partially strain relaxed GeSn buffer layers. Atomic hydrogen is obtained by catalytic cracking of hydrogen gas on a hot tungsten filament in an ultra-high vacuum chamber. X-ray photoemission spectroscopy, reflection high energy electron spectroscopy, atomic force microscopy, secondary ion mass spectroscopy, and micro-Raman showed that an O- and C-free Ge surface was achieved, while maintaining the same roughness and strain condition of the as-deposited sample and without any Sn segregation, at a process temperature in the 100–300 °C range.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Film breakdown and nano-porous Mg(OH) 2 formation from corrosion of magnesium alloys in salt solutions

In this paper, small angle neutron scattering (SANS) and scanning transmission electron microscopy (STEM) were used to study film formation by magnesium alloys AZ31B (Mg-3Al-1Zn base) and ZE10A (Elektron 717, E717: Mg-1Zn + Nd, Zr) in H 2 O and D 2 O with and without 1 or 5 wt% NaCl. No SANS scattering changes were observed after 24 h D 2 O or H 2 O exposures compared with as-received (unreacted) alloy, consistent with relatively dense MgO-base film formation. However, exposure to 5 wt% NaCl resulted in accelerated corrosion, with resultant SANS scattering changes detected. The SANS data indicated both particle and rough surface (internal and external) scattering, but with no preferential size features. The films formed in 5 wt% NaCl consisted of a thin, inner MgO-base layer, and a nano-porous and filamentous Mg(OH) 2 outer region tens of microns thick. Chlorine was detected extending to the inner MgO-base film region, with segregation of select alloying elements also observed in the inner MgO, but not the outer Mg(OH) 2 . Modeling of the SANS data suggested that the outer Mg(OH) 2 films had very high surface areas, consistent with loss of film protectiveness. Finally, implications for the NaCl corrosion mechanism, and the potential utility of SANS for Mg corrosion, are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Microstructure and Mechanical Properties of As-Cast γ-TiAl Alloys with Different Cooling Rates

γ-TiAl alloys composed of Ti-45Al-5Nb-1W-1B (at.%) solidified at three different cooling rates by vacuum electromagnetic induction melting under a controlled degree of vacuum of under 2 Pa. The influence of the cooling rate on the microstructure and mechanical properties of the γ-TiAl alloy samples was investigated. A relatively large temperature gradient at the beginning of solidification led to a thin fine-grained layer around the graphite mold, and undercooling had two main effects: (a) promoting nucleation in the grain-refining surface layer and (b) promoting the growth of columnar crystals beneath the surface. Moreover, all prepared ingots of this alloy could be clearly divided into Regions S, M and C from the surface to the core. The colony size of Region M was larger than those of the other two regions due to composition segregation and the growth of columnar grains. The existence of tungsten led to micro-inhomogeneity, and the mechanical properties of the alloy changed according to concentration fluctuations. The degrees of homogeneity were expressed as H{sub 0.1} and H{sub 0.2}. The alloy with the highest values, which possesses the best mechanical properties, solidified at a relatively low cooling rate. The deformation mechanism is also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Depth-specific distribution of bacterial MAGs in permafrost active layer in Ny Ålesund, Svalbard (79°N)

Arctic soil microbial communities may shift with increasing temperatures and water availability from climate change. We examined temperature and volumetric liquid water content (VWC) in the upper 80 cm of permafrost-affected soil over 2 years (2018–2019) at the Bayelva monitoring station, Ny Ålesund, Svalbard. We show VWC increases with depth, whereas in situ temperature is more stable vertically, ranging from -5°C to 5°C seasonally. Prokaryotic metagenome-assembled genomes (MAGs) were obtained at 2–4 cm vertical resolution collected while frozen in April 2018 and at 10 cm vertical resolution collected while thawed in September 2019. The most abundant MAGs were Acidobacteriota, Actinomycetota, and Chloroflexota. Actinomycetota and Chloroflexota increase with depth, while Acidobacteriota classes Thermoanaerobaculia Gp7-AA8, Blastocatellia UBA7656, and Vicinamibacteria Vicinamibacterales are found above 6 cm, below 6 cm, and below 20cm, respectively. All MAGs have diverse carbon-degrading genes, and Actinomycetota and Chloroflexota have autotrophic genes. Further, genes encoding β -glucosidase, N-acetyl-β-D-glucosaminidase, and xylosidase increase with depth, indicating a greater potential for organic matter degradation with higher VWC. Acidobacteriota dominate the top 6 cm with their classes segregating by depth, whereas Actinomycetota and Chloroflexota dominate below ~6 cm. This suggests that Acidobacteriota classes adapt to lower VWC at the surface, while Actinomycetota and Chloroflexota persist below 6cm with higher VWC. This indicates that VWC may be as important as temperature in microbial climate change responses in Arctic mineral soils. Here we describe MAG-based Seqcode type species in the Acidobacteriota, Onstottus arcticum, Onstottus frigus, and Gilichinskyi gelida and in the Actinobacteriota, Mayfieldus profundus.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Developing Accelerated Test Protocols and Tuning Microstructures of the Common Materials to Improve Robustness, Reliability, and Endurance of SOFC Cells

This work is built on our prior work where we found that phase transformation in praseodymium nickelates, e.g. Pr 2 NiO 4 (PNO) and (Pr 1-x Nd x ) 2 NiO 4 (PNNO), can be electrochemically driven, and is substantially faster when compared to thermal annealing studies. The first task aims at an attempt to further accelerate the phase transformation in the oxygen electrode by alternating the current input in the cells, which lead to the development of accelerated test protocols (ATPs). ATPs showed up to 60x faster phase transformation and up to 10x faster performance degradation in (Pr 0.50 Nd 0.50 ) 2 NiO 4 electrodes, when compared to long-term operation under constant current density. Furthermore, the phase stable Nd 2 NiO 4 and (La 0.6 Sr 0.4 )(Co 0.8 Fe 0.2 )O 3 (LSCF6482) electrodes were tested in full cells under ATPs, and showed up to 10x faster performance degradation within 1,100 hours in a comparison with long-term thermal annealing studies and electrochemical operation under constant current density. The second task aims at the quantification of the contributions of cell components to the total impedance of a solid oxide fuel cell (SOFC) using electrochemical impedance spectroscopy (EIS) and distribution of relaxation times (DRT). Specifically, the role of gas composition at both anode and cathode was systematically studied, aiming at deconvoluting, identifying and quantifying the contributions of different electrode processes. This was achieved by first tuning the partial pressure of H 2 at the anode and subsequently varying the partial pressure of O 2 at the cathode. The results suggest that, while DRT offers a viable way of deconvoluting different times distributions, additional attention is needed before assigning a peak to a specific electrode process due to the significant overlap of the contributions from the cathode and the anode. Density function theory studies show that both Pr-vacancies and O-defects play a key role on the activity and stability for nickelates towards oxygen reduction reaction. The resident O-interstitials and oxygen ions in the PrO layer form peroxide (O 2 2- ) nearby Pr vacancies. The O 2 2- limits oxygen-ion transport due to the required additional energy to break its O-O bond. We further calculated the formation and segregation energies for different Ln ions (La, Pr, Nd, Pm, Sm, Gd, Tb, Dy, and Ho) in PNO and CeO 2 (111) surfaces. In addition to Nd, Pm and La are suggested as potential dopants in PNO to enhance it stability without decomposition due to their more negative formation energies, lower diffusion energies, and positive separation energies.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS2006

Grain Surface Chemistry and the Composition of Interstellar Ices

Submicron sized dust grains are an important component of the interstellar medium. In particular they provide surface where active chemistry can take place. At the low temperatures (-10 K) of the interstellar medium, colliding gas phase species will stick, diffuse, react, and form an icy mantle on these dust grains. This talk will review the principles of grain surface chemistry and delineate important grain surface routes, focusing on reactions involving H, D, and O among each other and with molecules such as CO. Interstellar ice mantles can be studied through the fundamental vibrations of molecular species in the mid-infrared spectra of sources embedded in or located behind dense molecular clouds. Analysis of this type of data has provided a complex view of the composition of these ices and the processes involved. Specifically, besides grain surface chemistry, the composition of interstellar ices is also affected by thermal processing due to nearby newly formed stars. This leads to segregation between different ice components as well as outgassing. The latter results in the formation of a so-called Hot Core region with a gas phase composition dominated by evaporated mantle species. Studies of such regions provide thus a different view on the ice composition and the chemical processes involved. Interstellar ices can also be processed by FUV photons and high energy cosmic ray ions. Cosmic ray processing likely dominates the return of accreted species to the gas phase where further gas phase reactions can take place. These different chemical routes towards molecular complexity in molecular clouds and particularly regions of star formation will be discussed.

Tielens, A. G. G. M.↗