Stratospheric aerosol chemistry and physical state
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Farlow, N. H.↗
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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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Physics and chemistry of sulfur lakes on Io
Based on data from Loki and other hot spot regions, a model for a convecting sulfur lake that is heated from below is constructed. Temperature profiles and fluxes in the silicate and sulfur regions are consistent with the observed Loki highest-temperature component and excess flux. Evaporatin of sulfur sets a strong upper limit on the lake surface temperature, and the intermediate temperature in the Loki region is identified with sulfur vapor condensing primarily along lake shores. Simple models of sulfur vapor transport can be used to match the Voyager IRIS data, assuming sulfur vapor condensed on the shore radiates like a blackbody. The 1 - 100 year lifetime of such a lake in steady state implies that long-term earth-based observations interpreted with this model could detect variations in the Loki thermal output. The sodium-sulfur phase diagram is also presented and used to show that evaporated lakes may leave behind sodium-rich residue which could supply the torus with sodium. Finally, uncertainties in the model are assessed, including the lack of sulfur emission features in the Loki spectrum.
Lunine, J. I.↗
The physics and chemistry of dusty plasmas: A laboratory and theoretical investigation
Theoretical work on dusty plasmas was conducted in three areas: collective effects in a dusty plasma, the role of dusty plasmas in cometary atmospheres, and the role of dusty plasmas in planetary atmospheres (particularly in the ring systems of the giant planets). Laboratory investigations consisted of studies of dust/plasma interactions and stimulated molecular excitation and infrared emission by charged dust grains. Also included is a list of current publications.
Whipple, E. C.↗
Physics and chemistry
The following types of experiments for a proposed Space Station Microgravity Particle Research Facility are described: (1) rheology of assemblies of inelastic, frictional particles; (2) grain dynamics in zero gravity; (3) properties of tenuous fractal aggregates; (4) orientation of weakly ferroelectric dust grains; (5) supersonic nozzle beam; and (6) some astrophysical cluster experiments. The required capabilities and desired hardware for the facility are detailed.
Moskovits, Martin↗
Workshop on the Physics and Chemistry of Magma Oceans from 1 Bar to 4 Mbar
Evidence for the existence of magma oceans is discussed in great detail, and among the many new items introduced were high-pressure phase equilibrium experiments, calculations of depth of impact-produced melting, models incorporating crystal growth rates with degree of crystallinity and convection, and models of hard turbulent convection. It was agreed that before we can point to some present-day observable parameters and confidently establish the existence of magma oceans, we must learn much more about their phase equilibria and solidification dynamics.
Agee, Carl B.↗
Power Play, Laser Style
Under a NASA SBIR (Small Business Innovation Research) SDL, Inc., has developed the TC40 Single-Frequency Continuously Tunable 500 mw Laser Diode System. This is the first commercially available single frequency diode laser system that offers the broad tunability and the high powers needed for atomic cooling and trapping as well as a variety of atomic spectroscopy techniques. By greatly decreasing both the equipment and the costs of entry, the TC40 enables researchers to pursue some of the most interesting areas of physical chemistry, biochemistry, and atomic physics.
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Space Rocks Tell Their Secrets: Space Science Applications of Physics and Chemistry for High School and College Classes
As the scientific community studies Mars remotely for signs of life and uses Martian meteorites as its only available samples, teachers, students, and the general public continue to ask, "How do we know these meteorites are from Mars?" This question sets the stage for a three-lesson instructional package Space Rocks Tell Their Secrets. Expanding on the short answer "It's the chemistry of the rock", students are introduced to the research that reveals the true identities of the rocks. Since few high school or beginning college students have the opportunity to participate in this level of research, a slide presentation introduces them to the labs, samples, and people involved with the research. As they work through the lessons and interpret real data, students realize that the research is an application of basic science concepts they should know, the electromagnetic spectrum and isotopes. They can understand the results without knowing how to do the research or operate the instruments.
Lindstrom, M. M.↗
Space Rocks Tell Their Secrets: Space Science Applications of Physics and Chemistry for High School and College Classes: Update
As the scientific community studies Mars remotely for signs of life and uses Martian meteorites as its only available samples, teachers, students, and the general public continue to ask, How do we know these meteorites are from Mars? This question sets the stage for a six-lesson instructional package Space Rocks Tell Their Secrets. Expanding on the short answer It s the chemistry of the rock , students are introduced to the research that reveals the true identities of the rocks. Since few high school or beginning college students have the opportunity to participate in this level of research, a slide presentation introduces them to the labs, samples, and people involved with the research. As they work through the lessons and interpret authentic data, students realize that the research is an application of two basic science concepts taught in the classroom, the electromagnetic spectrum and isotopes.
Lindstrom, M. M.↗
Space Rocks Tell Their Secrets: Space Science Applications of Physics and Chemistry for High School and College Classes. Update.
As the scientific community studies Mars remotely for signs of life and uses Martian meteorites as its only available samples, teachers, students, and the general public continue to ask, "How do we know these meteorites are from Mars?" This question sets the stage for a six-lesson instructional package Space Rocks Tell Their Secrets. Expanding on the short answer "It's the chemistry of the rock", students are introduced to the research that reveals the true identities of the rocks. Since few high school or beginning college students have the opportunity to participate in this level of research, a slide presentation introduces them to the labs, samples, and people involved with the research. As they work through the lessons and interpret authentic data, students realize that the research is an application of two basic science concepts taught in the classroom, the electromagnetic spectrum and isotopes. Additional information is included in the original extended abstract.
Lindstrom, M. M.↗
Chemistry and Physics of the Atmospheric Boundary Layer Experiment (CAPABLE)
Presentation explains the role of the CAPABLE site in satellite validation activities.
CAPABLE↗
Tribute to José N. Onuchic
This Festschrift Virtual Special Issue in The Journal of Physical Chemistry B is dedicated to the scientific contributions of Prof. José Nelson Onuchic. It serves as a celebration of his years of service, mentorship, and leadership to the biological physics, theoretical chemistry, and computational biology communities. This collection of more than 60 articles has been compiled from an extensive network of scientists that have, in distinct ways, been impacted by the scientific legacy of Prof. Onuchic. It is a written testament to how his work has influenced many areas related to the physics and chemistry of biological systems. In conclusion, this Festschrift provides a good sample of the areas in that Professor Onuchic has had a direct impact via collaboration, mentorship, and scientific dissemination of his research.
99 GENERAL AND MISCELLANEOUS↗
Hiding in plain sight: The prevalence and impact of trions and Fermi polarons in transient absorption spectroscopy experiments of 2D semiconductors
Transient absorption (TA) spectroscopy is one of the most popular experimental methods to measure the excited state lifetimes and charge carrier recombination mechanisms in two dimensional (2D) semiconductors. This fundamental information is essential for designing and optimizing the next generation of ultrathin and lightweight 2D semiconductor-based optoelectronic devices. However, the interpretation of TA spectroscopy data varies across the community. The community lacks a unifying physical explanation for how and why experimental variables such as incident light intensity, sample-substrate interactions, and/or applied bias affect TA spectral data. This Perspective (1) compares the physical chemistry TA literature to nanomaterial physics literature from a historical perspective, (2) reviews multiple physical explanations that the TA community developed to explain spectral features and experimental trends, (3) provides a unifying explanation for how and why trions—and, more generally, Fermi polarons—contribute to TA spectra, and (4) quantifies the extent to which various physical interpretations and data analysis procedures yield different timescales and mechanisms for the same set of experimental results. We highlight the importance of considering trions/Fermi polarons in TA measurements and their implications for advancing our understanding of 2D material properties.
2D materials↗
Lunar Science Conference, 4th, Houston, Tex., March 5-8, 1973, Proceedings. Volume 1 - Mineralogy and petrology. Volume 2 - Chemical and isotope analyses. Organic chemistry. Volume 3 - Physical properties
The mineralogy, petrology, chemistry, isotopic composition, and physical properties of lunar materials are described in papers detailing methods, results, and implications of research on samples returned from eight lunar landing sites: Apollo 11, 12, 14, 15, 16, 17, and Luna 16 and 20. The results of experiments conducted or set up on the lunar surface by the astronauts are also described along with observations taken from Command Modules and subsatellites. Major topics include general geology, soil and breccia studies, petrologic studies, mineralogic analyses, elemental compositions, radiometric age determinations, rare gas chemistry, radionuclides, organogenic compounds, particle track records, thermal properties, seismic studies, resonance studies, orbital mapping, lunar atmosphere, magnetic studies, electrical studies, optical properties, and microcratering. Individual items are announced in this issue.
Gose, W. A.↗
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semilocal density functional theory (DFT) and thereby furnish a more accurate and reliable description of the underlying electronic structure in systems throughout biology, chemistry, physics, and materials science. However, the high computational cost associated with the evaluation of all required EXX quantities has limited the applicability of hybrid DFT in the treatment of large molecules and complex condensed-phase materials. To overcome this limitation, we describe a linear-scaling approach that utilizes a local representation of the occupied orbitals (e.g., maximally localized Wannier functions (MLWFs)) to exploit the sparsity in the real-space evaluation of the quantum mechanical exchange interaction in finite-gap systems. In this work, we present a detailed description of the theoretical and algorithmic advances required to perform MLWF-based ab initio molecular dynamics (AIMD) simulations of large-scale condensed-phase systems of interest at the hybrid DFT level. We focus our theoretical discussion on the integration of this approach into the framework of Car–Parrinello AIMD, and highlight the central role played by the MLWF-product potential (i.e., the solution of Poisson’s equation for each corresponding MLWF-product density) in the evaluation of the EXX energy and wave function forces. We then provide a comprehensive description of the exx algorithm implemented in the open-source Quantum ESPRESSO program, which employs a hybrid MPI/OpenMP parallelization scheme to efficiently utilize the high-performance computing (HPC) resources available on current- and next-generation supercomputer architectures. Furthermore, this is followed by a critical assessment of the accuracy and parallel performance (e.g., strong and weak scaling) of this approach when AIMD simulations of liquid water are performed in the canonical (NVT) ensemble. With access to HPC resources, we demonstrate that exx enables hybrid DFT-based AIMD simulations of condensed-phase systems containing 500–1000 atoms (e.g., (H₂O)₂₅₆) with a wall time cost that is comparable to that of semilocal DFT. In doing so, exx takes us one step closer to routinely performing AIMD simulations of complex and large-scale condensed-phase systems for sufficiently long time scales at the hybrid DFT level of theory.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Polar liquids at charged interfaces: A dipolar shell theory
The structure of polar liquids and electrolytic solutions, such as water and aqueous electrolytes, at interfaces underlies numerous phenomena in physics, chemistry, biology, and engineering. In this work, we develop a continuum theory that captures the essential features of dielectric screening by polar liquids at charged interfaces, including decaying spatial oscillations in charge and mass, starting from the molecular properties of the solvent. The theory predicts an anisotropic dielectric tensor of interfacial polar liquids previously studied in molecular dynamics simulations. We explore the effect of the interfacial polar liquid properties on the capacitance of the electrode/electrolyte interface and on hydration forces between two plane-parallel polarized surfaces. In the linear response approximation, we obtain simple formulas for the characteristic decay lengths of molecular and ionic profiles at the interface.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Suppression of Superconductivity and Nematic Order in Fe 1–y Se 1–x S x (0 ≤ x ≤ 1; y ≤ 0.1) Crystals by Anion Height Disorder
Connections between crystal chemistry and critical temperature T c have been in the focus of superconductivity, one of the most widely studied phenomena in physics, chemistry and materials science alike. In most Fe-based superconductors materials chemistry and physics conspire so that T c correlates with the average anion height above the Fe plane, i.e. with the geometry of the FeAs 4 or FeCh 4 (Ch = Te, Se, S) tetrahedron. Here, by synthesizing Fe 1-y Se 1-x S x (0 ≤ x ≤ 1, y ≤ 0.1) we find that in alloyed crystals T c is not correlated with the anion height as most other Fe superconductors. Instead, changes in T c (x) and tetragonal-to-orthorombic (nematic) transition T s (x) on cooling are correlated with disorder in Fe vibrations in direction orthogonal to Fe planes, along the crystallographic c-axis. The disorder stems from the random nature of S substitution, causing deformed Fe(Se,S) 4 tetrahedra with different Fe-Se and Fe-S bond distances. Our results provide evidence of T c and T s suppression by disorder in anion height. The connection to local crystal chemistry may be exploited in computational prediction of new superconducting materials with FeSe/S building blocks.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
40th Eastern Regional Photosynthesis Conference
Photosynthesis has shaped global biochemistry and geochemistry in its production of almost all atmospheric oxygen, and almost every electron that supports the processes of life on Earth was extracted from water by the light-dependent reactions, many of which were then used to fix carbon in the dark reactions. To humans, that fixed carbon is the originator of all fossil fuels and a critical step in conversion of solar photons to human-usable energy. The Eastern Regional Photosynthesis Conference (ERPC) serves as a forum for advancement of science in this field. As a regional-level conference, it specializes in providing developmental opportunities for early-career researchers from undergraduates to pre-tenure professors, as well as broadening the field in terms of participating scholars and research approaches to produce new interdisciplinary collaborations. Funding from the Department of Energy is used to mitigate registration and attendance costs for junior (non-PI) researchers. The ERPC is one of the three regional conferences in the field of photosynthesis research in the United States, alongside the Western Photosynthesis Conference (currently in California) and the Midwestern Photosynthesis Conference (Turkey Run, Indiana). A longstanding incubator for scientific discourse, discovery, and collaborations, this conference has spawned many collaborations which led to Department of Energy-funded projects and brought two full generations of scientists into the field. In 2023 the landmark 40th such conference was held at the Woods Hole Marine Biological Laboratory in Massachusetts. The conference was held April 14th-16th, 2023. The majority of the total attendees are traditionally undergraduates, graduate students, and postdoctoral researchers, whose scientific development greatly benefits from conferences like these. Almost all talks besides the ones given by invited speakers were given by young scientists who benefited from this award. Many posters presented at this conference were also the work of junior scientists. This conference is many young scientists' first exposure to the photosynthesis research community and its primary goal is to provide a positive atmosphere for those attendees, as exemplified by the three poster sessions and dedicated interactions between senior and junior scientists. Additionally, this was the first year of a successful equitable outreach and speaker recruitment plan to provide fair representation at the conference in line with Department of Energy policies and mission. The central focus of the ERPC is the understanding of energy flow from photons to usable chemical products in both natural and artificial photosynthesis. We support the DOE-BES aim of understanding of the biochemical/biophysical processes of photosynthesis to inform new technology development and field applications. This year’s theme, “Photosynthesis Across Scales,” reflected the scope of work being done from the individual exciton to the crop scale. This research encompasses applied biology, chemistry, physics, and materials engineering. The aim of this conference is to present new discoveries, techniques, and questions which can be sourced from any of these disciplines and provide an audience which is broadly qualified to use or respond to these developments.
08 HYDROGEN↗
A fresh perspective on the role of band bending, and related contributors, in light-driven production of electricity and chemicals
It is widely known that semiconductor-based solar energy conversion could power our planet. This is in part because high-quality semiconductor structures are unrivalled in their ability to separate photogenerated electrons and holes. One effective approach to achieving this photoinduced charge separation relies on a phenomenon known as “band bending”. But details to justify why band bending results in photoinduced charge separation are more complex than often appreciated. This underappreciation is an impediment to the rational, hypothesis-driven design of next-generation approaches to solar energy conversion. Herein we show, by means of derivations rooted in physical chemistry, that several phenomena – not just band bending – can facilitate photoinduced charge separation, and that each is influenced by nonequilibrium species concentration and a parameter, such as diffusion coefficient or rate coefficient, that introduces dynamics. To help visualize the impact of each phenomenon, we introduce plots that depict their contributions as free energy, force, flux, force constant, and rate. We reveal that spatial dopant distributions that define band bending are predictors of initial photogenerated species transport rates. But charge separation alone does not guarantee high-efficiency operation. A photogenerated change in energy that is freely available to do useful work is also essential, and is strongly dependent on semiconductor optical properties and reaction kinetics. Notably, this information reveals that specificity of interfacial chemical reactions – even when they are not preceded by charge separation elsewhere – can result in efficient solar energy conversion. We expect that this tutorial will guide researchers in their pursuit to uncover new mechanisms for light to perform useful work.
14 SOLAR ENERGY↗