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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Vibrational Spectroscopy of Hexahalo Complexes

Halogenated inorganic complexes A x [MHal y ] (A = alkali metal or alkaline earth, M = transition or main group metal, x = 1–3, and y = 2–9) are an archetypal class of compounds that provide entry points to large areas of inorganic and physical chemistry. All of the hexahalo complexes adopt an octahedral, O h , symmetry (or nearly so). Consequently, one of the bending modes is forbidden in both the infrared and Raman spectra. In the solid state, many of the complexes crystallize in the cubic space group Fm3̅m, which preserves the octahedral symmetry. Even for those that are not cubic, the octahedral symmetry of the [MHal 6 ] n- ion is largely retained and, to a good approximation, so are the selection rules. In the present work, we show that by using the additional information provided by neutron vibrational spectroscopy, in combination with conventional optical spectroscopies, we can generate complete and unambiguous assignments for all the modes. Comparison of the experimental and calculated transition energies for the systems where periodic-density functional theory was possible (i.e., those for which the crystal structure is known) shows that the agreement is almost quantitative. We also provide a linear relationship that enables the prediction of the forbidden mode.

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

Configuration Space Integration for Adsorbate Partition Functions: The Effect of Anharmonicity on the Thermophysical Properties of CO–Pt(111) and CH 3 OH–Cu(111)

A method for computing anharmonic thermophysical properties for adsorbates on metal surfaces has been extended to include libration, or frustrated rotation. Classical phase space integration is used with Monte Carlo sampling of the configuration space to obtain the partition function of CO on Pt(111) and CH 3 OH on Cu(111). A minima-preserving neural network potential energy surrogate is used within the integration routines. Direct state counting using discrete variable representation is used to benchmark the results. We find that the phase space integration approach is in excellent agreement with the direct state counting results. Comparison with standard models such as the harmonic oscillator indicates that anharmonicity contributes significantly to the thermodynamic properties of CH 3 OH on Cu(111). We find that there is also a considerable difference between the harmonic oscillator and phase space integration for CO on Pt(111), although the discrepancy can largely be attributed to the presence of multiple binding sites within the unit cell. We demonstrate that a multisite harmonic oscillator model might be sufficient for CO-Pt(111). A more thorough description of the potential energy surface, which can be achieved with phase space integration, is necessary for weakly bound adsorbates such as CH 3 OH. In conclusion, the thermophysical properties were used to calculate free energies of adsorption on the respective metals, and subsequently the equilibrium constants and Langmuir isotherms in relevant temperature ranges. The results show that the choice of model to obtain partition functions greatly affects the resulting surface coverages in kinetic models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Myosin in autoinhibited off state(s), stabilized by mavacamten, can be recruited in response to inotropic interventions

Mavacamten is a FDA-approved small-molecule therapeutic designed to regulate cardiac function at the sarcomere level by selectively but reversibly inhibiting the enzymatic activity of myosin. It shifts myosin toward ordered off states close to the thick filament backbone. It remains elusive whether these myosin heads in the off state(s) can be recruited in response to physiological stimuli when required to boost cardiac output. We show that cardiac myosins stabilized in these off state(s) by mavacamten are recruitable by 1) Ca 2+ , 2) increased chronotropy [heart rate (HR)], 3) stretch, and 4) β-adrenergic (β-AR) stimulation, all known physiological inotropic interventions. At the molecular level, we show that Ca 2+ increases myosin ATPase activity by shifting mavacamten-stabilized myosin heads from the inactive super-relaxed state to the active disordered relaxed state. At the myofilament level, both Ca 2+ and passive lengthening can shift mavacamten-ordered off myosin heads from positions close to the thick filament backbone to disordered on states closer to the thin filaments. In isolated rat cardiomyocytes, increased stimulation rates enhanced shortening fraction in mavacamten-treated cells. This observation was confirmed in vivo in telemetered rats, where left-ventricular dP/dt max , an index of inotropy, increased with HR in mavacamten-treated animals. Finally, we show that β-AR stimulation in vivo increases left-ventricular function and stroke volume in the setting of mavacamten. Our data demonstrate that the mavacamten-promoted off states of myosin in the thick filament are at least partially activable, thus preserving cardiac reserve mechanisms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Fast Z Z free entangling gates for superconducting qubits assisted by a driven resonator

Engineering high-fidelity two-qubit gates is an indispensable step toward practical quantum computing. For superconducting quantum platforms, one important setback is the stray interaction between qubits, which causes significant coherent errors. For transmon qubits, protocols for mitigating such errors usually involve fine-tuning the hardware parameters or introducing usually noisy flux-tunable couplers. In this work, we propose a simple scheme to cancel these stray interactions. The coupler used for such cancelation is a driven high-coherence resonator, where the amplitude and frequency of the drive serve as control knobs. Through the resonator-induced-phase interaction, the static Z Z coupling can be entirely neutralized. We numerically show that such a scheme can enable short and high-fidelity entangling gates, including cross-resonance controlled-not (cnot) gates within 40 ns and adiabatic controlled- Z gates within 140 ns. Our architecture is not only Z Z -free, but also contains no extra noisy components, such that it preserves the coherence times of fixed-frequency transmon qubits. With the state-of-the-art coherence times, the error of our cross-resonance cnot gate can be reduced to below 10 − 4 .

Huang, Ziwen↗
DOE OSTI2022

Preferred Spin Excitations in the Bilayer Iron-Based Superconductor $CaK(Fe_{0.96}Ni_{0.04})_4As_4$ with Spin-Vortex Crystal Order

Spin-orbit coupling (SOC) is a key to understand the magnetically driven superconductivity in iron-based superconductors, where both local and itinerant electrons are present and the orbital angular momentum is not completely quenched. Here, we report a neutron scattering study on the bilayer compound CaK(Fe 0.96 Ni 0.04 ) 4 As 4 with superconductivity coexisting with a noncollinear spin-vortex crystal magnetic order that preserves the tetragonal symmetry of the Fe-Fe plane. In the superconducting state, two spin resonance modes with odd and even L symmetries due to the bilayer coupling are found similar to the undoped compound CaKFe 4 As 4 but at lower energies. Polarization analysis reveals that the odd mode is c-axis polarized, and the low-energy spin anisotropy can persist to the paramagnetic phase at high temperature, which closely resembles other systems with in-plane collinear and c-axis biaxial magnetic orders. Overall, these results provide the missing piece of the puzzle on the SOC effect in iron-pnictide superconductors, and also establish a common picture of c-axis preferred magnetic excitations below T c regardless of the details of magnetic pattern or lattice symmetry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Exploring the impact of Cr-doping on the crystallographic and magnetic structure of Mn 5 Si 3 antiferromagnetic alloy

Here, the role of Cr-doping on the structural and magnetic ground states of Mn 5 Si 3 alloy has been investigated through temperature-dependent neutron powder diffraction (NPD) and X-ray absorption fine structure (XAFS) techniques. All the Cr-doped alloys of nominal composition Mn 5-x Cr x Si 3 (for x = 0.05, 0.1, and 0.2) undergo two first-order magneto-structural phase transitions from hexagonal (space group: P6 3 /mcm) paramagnetic → orthorhombic (space group: Ccmm) collinear antiferromagnetic → orthorhombic (space group: Cc2m) non-collinear antiferromagnetic phase on cooling from room temperature. NPD studies at different constant temperatures indicate that both anti ferromagnetic phases are commensurate in nature and can be represented by q = (0,1,0) magnetic propagation vector for all the Cr-doped alloys. Such doping at the Mn-site results in a significant modification of the non-collinear antiferromagnetic structure (both moment size and orientation) and hence affects the unusual magnetic properties, like inverted hysteresis loop, thermomagnetic irreversibility, etc. The XAFS measurements were performed to interpret the local environment of doped Cr atoms in detail, which is critical for a microscopic understanding of the unusual properties of this class of Cr-doped Mn 5 Si 3 alloys. The analysis confirms the elemental state of Cr in the doped alloys and indicates a high degree of preservation of local crystallographic structure with varying Cr concentration and sample temperature. Doping induces intriguing changes in XAFS patterns, elucidated through different types of scattering mechanisms associated with the central absorbing Cr atom.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

A Privacy Preserving Model-Free Optimization and Control Framework for Demand Response from Residential Thermal Loads

We consider the problem of optimizing the cost of procuring electricity for a large collection of homes managed by a load serving entity, by pre-cooling or pre-heating the thermal inertial loads in the homes to avoid procuring power during periods of peak electricity pricing. We would like to accomplish this objective in a completely privacy-preserving and model-free manner, that is, without direct access to the state variables (temperatures or power consumption) or the dynamical models (thermal characteristics) of individual homes, while guaranteeing personal comfort constraints of the consumers. We propose a two-stage optimization and control framework to address this problem. In the first stage, we use a long short-term memory (LSTM) network to predict hourly electricity prices, based on historical pricing data and weather forecasts. Given the hourly price forecast and thermal models of the homes, the problem of designing an optimal power consumption trajectory that minimizes the total electricity procurement cost for the collection of thermal loads can be formulated as a large-scale integer program (with millions of variables) due to the on-off cyclical dynamics of such loads. We provide a simple heuristic relaxation to make this large-scale optimization problem model-free and computationally tractable. In the second stage, we translate the results of this optimization problem into distributed open-loop control laws that can be implemented at individual homes without measuring or estimating their state variables, while simultaneously ensuring consumer comfort constraints. We demonstrate the performance of this approach on a large-scale test case comprising of 500 homes in the Houston area and benchmark its performance against a direct model-based optimization and control solution.

Sivaranjani, S.↗
DOE OSTI2022

Big Hole Drilling Support for Nuclear Testing, 1985-1992: An Architectural Survey of the Area 1 Subdock, Nevada National Security Site, Nye County, Nevada

The U.S. Department of Energy, National Nuclear Security Administration Nevada Field Office (NNSA/NFO) planned to demolish two buildings at the Area 1 Subdock at the Nevada National Security Site (NNSS) in Nye County, Nevada, to meet environmental management mission requirements. A review was conducted under Title 54 United States Code (USC) § 306101 (commonly known as Section 106 of the National Historic Preservation Act) and its implementing regulations, 36 Code of Federal Regulations (CFR) Part 800. As a result, a Memorandum of Agreement (MOA) was developed to mitigate the effects of the building demolitions. Stipulation III.B of the MOA requires an architectural survey of the Area 1 Subdock. Prior to this survey, the Subdock had not been systematically recorded. Therefore, an area of approximately 33 hectares (81 acres) was surveyed for historic properties by Desert Research Institute personnel. This effort resulted in the identification, recording, and evaluation of the potential Area 1 Subdock Historic District (SHPO Resource No. D377), including the identification of its contributing components. This district is recommended as eligible for the National Register of Historic Places (NRHP) under Criteria A and C. It contains 14 primary resources which include individual buildings, structures, storage yards, and infrastructure. Of these resources, all except one are recommended as elements that contribute to the district during its period of significance corresponding to nuclear testing from 1985 through 1992. Four of the resources (B18847, B18848, S2772, S2773) are recommended as individually eligible for the NRHP.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2005

Electron Beam Analysis of Micrometeoroids Captured in Aerogel as Stardust Analogues

In January 2004, NASA s Stardust spacecraft passed through the tail of Comet 81P/Wild-2. The on-board dust flux monitor instrument indicated that numerous micro- and nano-meter sized cometary dust particles were captured by the dedicated silica aerogel capture cell. The collected cometary particles will be returned to Earth in January 2006. Current Stardust analogues are: (i) Light-gas-gun accelerated individual mineral grains and carbonaceous meteoritic material in aerogels at the Stardust encounter velocity ca.approximately 6 kilometers per second. (ii) Aerogels exposed in low-Earth orbit (LEO) containing preserved cosmic dust grains. Studies of these impacts offer insight into the potential state of the captured cometary dust by Stardust and the suitability of various analytical techniques. A number of papers have discussed the application of sophisticated synchrotron analytical techniques to analyze Stardust particles. Yet much of the understanding gained on the composition and mineralogy of interplanetary dust particles (IDPs) has come from electron microscopy studies. Here we discuss the application of scanning electron microscopy (SEM) for Stardust during the preliminary phase of post-return investigations.

Graham, G. A.↗
NASA NTRS2008

Quantum-Inspired Maximizer

A report discusses an algorithm for a new kind of dynamics based on a quantum- classical hybrid-quantum-inspired maximizer. The model is represented by a modified Madelung equation in which the quantum potential is replaced by different, specially chosen 'computational' potential. As a result, the dynamics attains both quantum and classical properties: it preserves superposition and entanglement of random solutions, while allowing one to measure its state variables, using classical methods. Such optimal combination of characteristics is a perfect match for quantum-inspired computing. As an application, an algorithm for global maximum of an arbitrary integrable function is proposed. The idea of the proposed algorithm is very simple: based upon the Quantum-inspired Maximizer (QIM), introduce a positive function to be maximized as the probability density to which the solution is attracted. Then the larger value of this function will have the higher probability to appear. Special attention is paid to simulation of integer programming and NP-complete problems. It is demonstrated that the problem of global maximum of an integrable function can be found in polynomial time by using the proposed quantum- classical hybrid. The result is extended to a constrained maximum with applications to integer programming and TSP (Traveling Salesman Problem).

Zak, Michail↗
NASA NTRSDate not supplied

NASA-ESA Mars Sample Return Program

NASA's Perseverance mission arrived at Jezero Crater on Mars in February 2021 and began scientific studies and acquisition of Martian samples for return to Earth by future missions, consistent with the recommendations of the U.S. science community in the previous Planetary Science Decadal Survey. NASA and ESA have established a joint Mars Sample Return (MSR) program to safely deliver these samples back to Earth, allowing researchers to use advanced scientific instrumentation that cannot be transported on robotic spacecraft and enable future studies of carefully curated samples using capabilities that have not yet been developed. The MSR architecture consists of two flight elements to follow Perseverance, the NASA-led Sample Retrieval Lander (SRL) and the ESA-led Earth Return Orbiter (ERO). The ERO is designed to orbit Mars and provide relay services for the SRL, including its ESA Sample Fetch Rover (SFR) and the NASA Mars Ascent Vehicle (MAV). The SRL deploys the SFR to retrieve Martian samples cached by the Perseverance rover and then returns the samples to the Orbiting Sample container (OS) on board the MAV using the ESA Sample Transfer Arm (STA). Independently, Perseverance could also deliver samples retained onboard to the OS. The MAV would launch and release the OS into low Mars orbit for rendezvous with the ERO. Upon successful capture of the OS in the ERO’s primary payload, the NASA Capture/Containment Return System (CCRS), the OS would be safely contained and loaded into the Earth Entry System (EES). The ERO will leave Mars orbit and release the EES on Earth approach on a ballistic reentry trajectory through the Earth's atmosphere for landing in the United States. Following return of the samples to Earth, the samples would be protected, preserved, assessed, curated, and made available to the international science community for scientific research and analysis. The NASA SRL and ESA ERO missions are expected to launch as early as 2026, with the return of Martian samples to Earth as early as 2031. MSR’s primary objective is the return of scientifically selected Mars samples for detailed investigation in terrestrial laboratories. The mission would also further inform the design of future human missions. The Mars Sample Return campaign is underway with the successful collection of several scientifically selected samples in Jezero Crater. The MSR Program is working towards a confirmation review in 2023 for the remaining flight elements.

Mars↗
DOE OSTI2020

Ten-Year Review of US/German Collaboration in Salt Repository Research - 20069

A multinational collaboration on salt repository research, design and operation has enjoyed remarkable success since reinvigorating efforts in 2010. Nations now engaged in the shared salt repository research agenda include Germany, the United States, the United Kingdom, the Netherlands, and Poland. The scientific basis for safe and permanent disposal of nuclear waste in salt formations has been strengthened by annual workshops that recognize and address contemporary research, including breakout sessions to stimulate open discussion and focus planning for ongoing investigations. Collaboration not only identifies pertinent technical issues, but facilitates timely, expert, and cost-effective consideration. Contemporary workshops have been held annually since 2010 and are documented in yearly state-of-the-art Proceedings, which summarize content and conclusions. The Proceedings help preserve scientific understanding and provide timely source references. These workshops often produce valuable joint publications coordinated with the Nuclear Energy Agency and other suitable external forums for dissemination. Nuclear waste management programs face growing challenges, while permanent disposal in salt formations provides a robust, safe option for several nations. Workshop format and publications provide a cost-effective insurance against loss of scientific expertise and institutional memory. This paper summarizes ten US/German workshops since formal reinitiation, reexamines key technical issues, discusses the evolving research agenda, and highlights successes and challenges. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1996

Fact Sheet: National Space Policy

For over three decades, the United States has led the world in the exploration and use of outer space. Our achievements in space have inspired a generation of Americans and people throughout the world. We will maintain this leadership role by supporting a strong, stable, and balanced national space program that serves our goals in national security, foreign policy, economic growth, environmental stewardship, and scientific and technical excellence. Access to and use of space are central for preserving peace and protecting US national security as well as civil and commercial interests. The United States will pursue greater levels of partnership and cooperation in national and international space activities and work with other nations to ensure the continued exploration and use of outer space for peaceful purposes. The goals of the US space program are to: (a) Enhance knowledge of the Earth, the solar system, and the universe through human and robotic exploration; (b) Strengthen and maintain the national security of the United States; (c) Enhance the economic competitiveness and scientific and technical capabilities of the United States; (d) Encourage State, local, and private sector investment in, and use of, space technologies; (e) Promote international cooperation to further US domestic, national security, and foreign policies. The United States is committed to the exploration and use of outer space by all nations for peaceful purposes and for the benefit of all humanity. "Peaceful purposes" allow defense and intelligence-related activities in pursuit of national security and other goals. The United States rejects any claims to sovereignty by any nation over outer space or celestial bodies, or any portion thereof, and rejects any limitations on the fundamental right of sovereign nations to acquire data from space. The United States considers the space systems of any nation to be national property with the right of passage through and operations in space without interference. Purposeful interference with space systems shall be viewed as an infringement on sovereign rights. The US Government will maintain and coordinate separate national security and civil space systems where differing needs dictate. All actions undertaken by agencies and departments in implementing the national space policy shall be consistent with US law, regulations, national security requirements, foreign policy, international obligations, and nonproliferation policy. The National Science and Technology Council (NSTC) is the principal forum for resolving issues related to national space policy. As appropriate, the NSTC and NSC will co-chair policy process. This policy will be implemented within the overall resource and policy guidance provided by the President.

Source record↗
DOE OSTI2025

Cataloging Legacy Data from the Tritium Systems Test Assembly Program

The Tritium Systems Test Assembly (TSTA) at Los Alamos National Laboratory, operational from 1984 to 2001, was critical in advancing fusion fuel cycle technologies, including tritium storage, gas separation, and pumping. TSTA’s contributions, particularly in safe tritium operations, have influenced subsequent fusion projects. This paper discusses the ongoing effort to digitize and catalog TSTA’s historical data to create a searchable resource for the fusion research community. While the long-term objective is to develop a relational database for structured data management, the project remains in the early phase, with current efforts focused on scanning and indexing physical documents. Initial plans for database implementations are also presented, outlining key considerations for structure, query indexing, and standardization. As digitization progresses, future discussions will refine these implantation details to ensure an efficient and comprehensive system. This initiative aims to preserve critical legacy data, enhance the design of tritium system facilities, and support the next generation of fusion energy research.

42 ENGINEERING↗
DOE OSTI2021

Quantum Disordered State of Magnetic Charges in Nanoengineered Honeycomb Lattice

Abstract A quantum magnetic state due to magnetic charges is never observed, even though they are treated as quantum mechanical variables in theoretical calculations. Here, the occurrence of a novel quantum disordered state of magnetic charges in a nanoengineered magnetic honeycomb lattice of ultra‐small connecting elements is demonstrated. The experimental research, performed using spin resolved neutron scattering, reveals a massively degenerate ground state, comprised of low integer and energetically forbidden high integer magnetic charges, that manifests cooperative paramagnetism at low temperature. The system tends to preserve the degenerate configuration even under large magnetic field application. It exemplifies the robustness of disordered correlation of magnetic charges in a 2D honeycomb lattice. The realization of quantum disordered ground state elucidates the dominance of exchange energy, which is enabled due to the nanoscopic magnetic element size in nanoengineered honeycomb. Consequently, an archetypal platform is envisaged to study quantum mechanical phenomena due to emergent magnetic charges.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Tetragonal BaCoO 3 : A Co 4+ Ferromagnetic Mott Insulator

We report the stabilization of the metastable body-centered tetragonal (BCT) phase of BaCoO 3 (BCT-BaCoO 3 ) under high-pressure (15 GPa) and hightemperature (1200 °C) conditions using a mixture precursor. This double perovskite adopts the EuTiO 3 -type structure (space group I4/mcm), as confirmed by powder Xray diffraction and high-resolution STEM. X-ray photoelectron spectroscopy indicates a predominant Co 4+ oxidation state without detectable oxygen vacancies. Magnetization and heat capacity measurements reveal ferromagnetic ordering at T C ∼ 107 K, attributable to the BCT-BaCoO 3 phase. Above this temperature, the mixed-phase sample exhibits Curie−Weiss paramagnetism, a low-spin to high-spin crossover upon cooling, and a possible intermediate-spin state at elevated temperatures. Resistivity data indicates insulating behavior with weak magnetoresistance. DFT and DFT + DMFT calculations suggest that the insulating state originates from an orbitally selective transition sensitive to the nominal valence of the Co-d shell. The metastable BCT-BaCoO 3 phase cannot be retained in pure form at ambient pressure but can be stabilized by embedding it in a disordered mixture, offering a potential route to discover and preserve other high-pressure phases under ambient conditions.

Magnetic properties↗
DOE OSTI2025

Elucidating the geometric and electronic structure of a fully sulfided analog of an Anderson polyoxomolybdate cluster

The catalytic activity of transition metal sulfide (TMS) clusters in small molecule activation, redox transformations, and charge transfer has inspired the design of novel TMS-based materials for energy-related catalysis and chemical applications. Polyoxometalates (POMs), known for their structural diversity, can in principle be transformed into TMS clusters; however, fully sulfided analogs are rarely isolated, likely due to the strong tendency of uncapped TMS clusters to agglomerate. Here, we report the geometric and electronic structure of a capping ligand-free fully sulfided analog of heptamolybdate Anderson POM [Mo VI 7 O 24 ] 6− , synthesized through the sulfidation of a nanoconfined POM secured within a porous Zr-metal organic framework (NU-1000). A combined computational and experimental analysis indicates that the sulfided counterpart of the Anderson POM is geometrically and electronically more sophisticated than the parent POM. Comparison of experimental pair distribution function (PDF) data with computational simulations confirms that, unlike the oxygen-only [Mo VI 7 O 24 ] 6− cluster, the [Mo IV 7 (μ 3 -S) 6 (μ 2 -SH) 6 (S 2 ) 6 ] 2− polythiometalate (PTM) exhibits diverse sulfur anions (S 2− , HS − , S 2 2− ). DFT calculations indicate that H 2 S acts as a reducing agent, and together with terminal disulfide (S 2 2− ) ligands in the PTM structure, facilitates the complete reduction of all seven Mo VI centers in the parent POM to Mo IV . These findings are supported by X-ray photoelectron spectroscopy (XPS), which confirms exclusive Mo IV , and elemental analysis, which shows quantitative sulfur incorporation. Difference envelope density (DED) mapping further reveals that the PTM clusters are spatially confined within the MOF pores, preventing agglomeration and preserving molecular integrity.

Rabbani, S. M. Gulam [The Ohio State University, C↗
DOE OSTI2024

Preserving Tracer Correlations in Moment-Based Atmospheric Transport Models

A linear non-diffusive algorithm for advective transport is developed that greatly improves the detail at which aerosols and clouds can be represented in atmospheric models. Linear advection schemes preserve tracer correlations but the most basic linear scheme is rarely used by atmospheric modelers on account of its excessive numerical diffusion. Higher-order schemes are in widespread use, but these present new problems as nonlinear adjustments are required to avoid occurrences of negative concentrations, spurious oscillations, and other non-physical effects. Generally successful at reducing numerical diffusion during the advection of individual tracers, for example, particle number or mass, the higher-order schemes fail to preserve even the simplest of correlations between interrelated tracers. As a result, important attributes of aerosol and cloud populations including radial moments of particle size distributions, molecular precursors related through chemical equilibria, aerosol mixing state, and distribution of cloud phase are poorly represented. We introduce a new transport scheme, minVAR, that is both non-diffusive and preservative of tracer correlations, thereby combining the best features of the basic and higher-order schemes while enabling new features such as the tracking of sub-grid information at arbitrarily fine scales with high computational efficiency.

54 ENVIRONMENTAL SCIENCES↗