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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
NASA NTRS2023

AI-3000K Infrared Line List for Hot CO 2

AI-3000K is a semi-empirical IR line list constructed for hot CO 2 spectra analysis and simulation up to 3000 – 4000 K. Compared to previously published Ames-1000K and UCL-4000, it represents a major upgrade, utilizing a new algorithm for optimization and including the latest improvements in potential energy surface (PES), dipole moment surface (DMS), and room temperature IR line list (Ames-2021 296K). To maximize the success of introducing experimental based accurate line positions, a new PES (X01d) was refined with respect to >800 selected CDSD2019 [Tashkun et al. JQSRT (2019) 228, 124] energy levels in the range of 0 – 24,000 cm -1 , with σ rms = 0.5 – 0.7 cm -1 . Most differences between the X01d PES based levels and CDSD2019 energies are within ± 2 cm -1 . A new DMS is fitted from extrapolated CCSD(T)/aug-cc-pV(T,Q,5)Z dipole calculations, with σ rms = 5.1 × 10 -6 au for 11,155 geometries up to 40,000 cm -1 , denoted Ames-2021–40K. Compared to the best available Ames-2021 DMS and room temperature IR line list [Huang et al J. Phys. Chem. A (2022) 126, 5940], the relative intensity differences are expected to be ∼ 1 ‰. The line position accuracy of ''X01d + Ames-2021–40K'' IR line list is significantly improved by adopting CDSD2019 energy levels up to 24,000 cm -1 (J ≤ 150). The Einstein A21 coefficients for E' < 15,000 cm -1 transitions are replaced by more accurate values from the Ames-2021 296K IR line list. In short, the AI-3000K is the X01d PES and Ames-2021–40K DMS based line list enhanced with the A 21 of Ames-2021 296K line list and CDSD energy levels. It provides continuous coverage from 0 to 20,000 cm -1 for the four most abundant isotopologues: 12 C 16 O 2 (626), 13 C 16 O 2 (636), 16 O 12 C 18 O (628), and 16 O 12 C 17 O (627). The impacts of isotopologue and E'/E'' cutoffs have been examined. Intensity convergence (not accuracy) of AI-3000K line list is quantitatively estimated in 1 cm -1 bins. It is better than 99% in the whole range of 0 – 20,000 (or 10,000) cm -1 at 1000 K (or 2000 K), or better than 90% in the whole range of 0 – 15,000 (or 9000) cm -1 at 2000 K (or 3000 K), respectively. Convergence beyond 3000 K will require a new PES and DMS for E' > 40,000 cm -1 . The AI-3000K and HITEMP based IR simulations are compared to high resolution shock tube experiments for CO 2 -Ar mixture up to 2000 K. With line position accuracy comparable to that of HITEMP, AI-3000K IR line list yields better agreements at more frequencies. Potential sources of discrepancies with experiment are discussed.

AI-3000K↗
NASA NTRS2016

Computing Highly Accurate Spectroscopic Line Lists for Characterization of Planetary Atmospheres: CO2 and SO2 Line Lists Needed for Modeling Venus

Over the last decade, it has become apparent that the most effective approach for determining highly accurate rotational and rovibrational line lists for molecules of interest in planetary atmospheres and other astrophysical environments is through a combination of highresolution laboratory experiments coupled with state-of-the art ab initio quantum chemistry methods. The approach involves computing the most accurate potential energy surface (PES) possible using state-of-the art electronic structure methods, followed by computing rotational and rovibrational energy levels using an exact variational method to solve the nuclear Schrödinger equation. Then, reliable experimental data from high-resolution experiments is used to refine the ab initio PES in order to improve the accuracy of the computed energy levels and transition energies. From the refinement step, we have been able to achieve an accuracy of approximately 0.015 cm-1 for rovibrational transition energies, and even better for purely rotational transitions. This combined "experiment / theory" approach allows for determination of essentially a complete line list, with hundreds of millions of transitions, and having the transition energies and intensities be highly accurate. Our group has successfully applied this approach to determine highly accurate line lists for NH3, CO2 and isotopologues, and SO2 and isotopologues. Here I will report our latest results for CO2 and SO2 including all isotopologues. Comparisons to the available data in HITRAN2012 and other available databases will be shown, though we note that our line lists for SO2 are significantly more complete than any other databases. Since it is important to span a large temperature range in order to model the spectral signature of Venus as well as exoplanets, we will demonstrate how the spectra change on going from low temperatures (100 K) to higher temperatures (500 K to 1500 K).

potential energy surface (PES)5405 PLANETARY SCIEN↗
DOE OSTI2021

Quantum reactive scattering calculations for the cold and ultracold Li + LiNa → Li 2 + Na reaction

A first-principles based quantum dynamics study of the Li + LiNa(ν = 0, j = 0) → Li 2 (ν', j') + Na reaction is reported for collision energies spanning the ultracold (1 nK) to cold (1 K) regimes. A full-dimensional ab initio potential energy surface for the ground electronic state of Li 2 Na is utilized that includes an accurate treatment of the long-range interactions. The Li + LiNa reaction is barrierless and exoergic and exhibits a deep attractive potential well that supports complex formation. Thus, significant reactivity occurs even for collision temperatures approaching absolute zero. The reactive scattering calculations are based on a numerically exact time-independent quantum dynamics methodology in hyperspherical coordinates. Total and rotationally resolved rate coefficients are reported at 56 collision energies and include all contributing partial waves. Several shape resonances are observed in many of the rotationally resolved rate coefficients and a small resonance feature is also reported in the total rate coefficient near 50 mK. Furthermore, of particular interest, the angular distributions or differential cross sections are reported as a function of both the collision energy and scattering angle. Unique quantum fingerprints (bumps, channels, and ripples) are observed in the angular distributions for each product rotational state due to quantum interference and shape resonance contributions. The Li + LiNa reaction is under active experimental investigation so that these intriguing features could be verified experimentally when sufficient product state resolution becomes feasible for collision energies below 1 K.

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

Formation and detection of metastable formic acid in a supersonic expansion: High resolution infrared spectroscopy of the jet-cooled cis -HCOOH conformer

High-resolution direct absorption infrared spectra of metastable cis-formic acid (HCOOH) trapped in a cis-well resonance behind a 15 kcal/mol barrier are reported for the first time, with the energetically unstable conformer produced in a supersonic slit plasma expansion of trans-formic acid/H 2 mixtures. We present a detailed high-resolution rovibrational analysis for cis-formic acid species in the OH stretch (ν 1 ) fundamental, providing first precision vibrational band origin, rotational constants, and term values, which in conjunction with ab initio calculations at the couple-cluster with single, double, and perturbative triple [CCSD(T)]/ANOn (n = 0, 1, 2) level support the experimental assignments and establish critical points on the potential energy surface for internal rotor trans-to-cis isomerization. Relative intensities for a- and b-type transitions observed in the spectra permit the transition dipole moment components to be determined in the body fixed frame and prove to be in good agreement with ab initio CCSD(T) theoretical estimates but in poor agreement with simple bond-dipole predictions. As a result, the observed signal dependence on H 2 in the discharge suggests the presence of a novel H atom radical chemical mechanism for strongly endothermic “up-hill” internal rotor isomerization between trans- and cis-formic acid conformers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Ab initio molecular dynamics on quantum computers

Ab initio molecular dynamics (AIMD) is a valuable technique for studying molecules and materials at finite temperatures where the nuclei evolve on potential energy surfaces obtained from accurate electronic structure calculations. In this work, we present an approach to running AIMD simulations on noisy intermediate-scale quantum (NISQ)-era quantum computers. The electronic energies are calculated on a quantum computer using the variational quantum eigensolver (VQE) method. Algorithms for computation of analytical gradients entirely on a quantum computer require quantum fault-tolerant hardware, which is beyond NISQ-era. Therefore, we compute the energy gradients numerically using finite differences, the Hellmann-Feynman theorem, and a correlated sampling technique. This method only requires additional classical calculations of electron integrals for each degree of freedom without any additional computations on a quantum computer beyond the initial VQE run. As a proof of concept, AIMD simulations are demonstrated for the H-2 molecule on IBM quantum devices. In addition, we demonstrate the validity of the method for larger molecules using full configuration interaction wave functions. As quantum hardware and noise mitigation techniques continue to improve, the method can be utilized for studying larger molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2024

Accurate Infrared Line Lists for 20 Isotopologues of CS 2 at Room Temperature

To facilitate atmospheric and spectroscopic studies of carbon disulfide, or CS 2 , in both planetary and exoplanetary atmospheres, we adopt the “Best Theory + Reliable High-resolution Experiment” algorithm to generate semiempirical IR line lists for the 20 most abundant CS 2 isotopologues, denoted as Ames-296K. The IR lists are computed using the Ames-1 potential energy surface, refined using the experimental transition set and an ab initio dipole moment surface fitted from CCSD(T)/aug-cc-pV(T/Q/5+d)Z dipoles extrapolated to a one-particle basis set limit. The IR lists cover the range of 0–10,000 cm -1 , with an S 296K cutoff at 10 -31 cm -1 /molecule·cm -2 (abundance included). A “natural” IR line list at 296 K includes about 10 million lines of the 20 isotopologues, with their intensities scaled by the corresponding abundances. The zero-point energy, partition functions, and abundances are reported for each isotopologue. The energy levels in the global effective Hamiltonian model for 12 C 32 S 2 are adopted to improve the line position accuracy. This new IR list for the main isotopologue is denoted as A+I.296K. Reliable HITRAN2020 line positions are also utilized to improve the accuracy of the 32 S 12 C 34 S, 32 S 12 C 33 S, and 32 S 13 C 32 S isotopologue line lists. The final composite line list is validated against Pacific Northwest National Laboratory experimental cross sections, showing excellent agreement. The agreement supports the quality of the composite line list and the power of synergy between experiment and theory. The new data are proposed for use in updating and expanding the CS 2 data in HITRAN and other high-resolution IR databases. Supplementary files are available in Zenodo and AHED.

Exoplanet atmospheric composition↗
DOE OSTI2021

Phase Diagram of a Deep Potential Water Model

Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50 GPa, excluding the vapor stability region. The computational efficiency of the model makes it possible to predict its phase diagram using molecular dynamics. Satisfactory overall agreement with experimental results is obtained. Here, the fluid phases, molecular and ionic, and all the stable ice polymorphs, ordered and disordered, are predicted correctly, with the exception of ice III and XV that are stable in experiments, but metastable in the model. The evolution of the atomic dynamics upon heating, as ice VII transforms first into ice VII" and then into an ionic fluid, reveals that molecular dissociation and breaking of the ice rules coexist with strong covalent fluctuations, explaining why only partial ionization was inferred in experiments.

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

Theoretical studies of chemical reactions related to the formation and growth of polycyclic aromatic hydrocarbons (PAH) and molecular properties of their key intermediates (Final Progress Report)

The formation mechanisms of polycyclic aromatic hydrocarbons, (PAHs) – organic molecules carrying fused benzene rings – are of great interest to scientists and engineers due to their importance in combustion chemistry and astrochemistry. On Earth, PAHs are largely produced in incomplete combustion of fossil fuel and are considered as critical precursors to unwanted soot particles leading to combustion inefficiency and causing air pollution along with detrimental health effects. Simple PAH molecules initially formed in the gas phase, are further involved in a build-up process in combustion flames leading to larger PAH, bowl-shaped nanostructures, fullerenes, and solid-phase species including carbonaceous dust, graphene particles, and soot. In deep space, PAH and their derivatives are potential key intermediates and nucleation sites leading eventually to carbonaceous nanoparticles (“interstellar grains”). Therefore, the understanding of the key processes in the synthesis of PAHs along with their precursors and their degradation mechanisms in combustion systems and in interstellar, circumstellar, and planetary atmospheric environments will provide critical insights into how complex aromatic structures, carbonaceous nanoparticles, and fullerenes are formed and destroyed. Achieving this understanding is an important step in the development of the efficient combustion processes and of the ecofriendly devices with reduced environmental pollution as well as technological strategies for the production of hydrogen and solid carbon through thermal or plasma-assisted pyrolysis of natural gas and biomass. Also, the understanding of the key processes of PAH and soot growth will help in our comprehension of chemical evolution in the universe. Detailed information on the mechanisms and reliable rate constants of the key elementary chemical reactions involved in PAH formation and destruction processes and in inception of soot particles is often missing, with the main deficiencies being the absence of temperature- and pressure-dependent rate constants for the broad range of conditions occurring in various terrestrial and interstellar processes and the lack of data on the reaction products and their branching ratios. Complementary to experimental studies, these gaps in knowledge can be filled by using quantum chemical calculations of reaction potential energy surfaces providing us with accurate energies of reaction products, intermediates, and transition states, revealing the reaction mechanism, and giving the molecular properties required to compute rate constants for relevant reaction steps and product branching ratios using the RRKM-Master Equation (ME) method. Molecular dynamics (MD) simulations can be used in cases when a reaction rate cannot be properly described by statistical theories. During the terminal renewal project period we employed these ab initio/RRKM-ME and MD approaches to complete our studies on several key reactions relevant to the formation/growth of PAH and inception of soot particles including (1) the reaction mechanism and kinetics of the resonance stabilized fulvenallenyl radical with propargyl and C 3 H 4 isomers; (2) the reaction mechanism and kinetics for the C + indene and C 2 + styrene reactions producing naphthyl or azulenyl radicals in low-temperature environments; (3) the MD study of non-equilibrium dimerization of acepyrene and coronene and its radical. The information derived from our theoretical calculations contributed to a better fundamental understanding of the reaction mechanisms and provide missing critical kinetic data to improve combustion models of hydrocarbon fuels and astrochemical models of the growth of carbonaceous molecules and particles in cold molecular clouds, circumstellar envelopes, and planetary atmospheres.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The Reaction of o-Benzyne with Vinylacetylene: An Unexplored Way to Produce Naphthalene

Herein, the mechanisms and kinetics of the reaction of ortho-benzyne with vinylactylene have been studied by ab initio and density functional CCSD(T)-F12/cc-pVTZ-f12//B3LYP/6-311G(d,p) calculations of the pertinent potential energy surface combined with Rice-Ramsperger-Kassel-Marcus - Master Equation calculations of reaction rate constants at various temperatures and pressures. Under prevailing combustion conditions, the reaction has been shown to predominantly proceed by the biradical acetylenic mechanism initiated by the addition of C4H4 to one of the C atoms of the triple bond in ortho-benzyne by the acetylenic end, with a significant contribution of the concerted addition mechanism. Following the initial reaction steps, an extra six-membered ring is produced and the rearrangement of H atoms in this new ring leads to the formation of naphthalene, which can further dissociate to 1- or 2-naphthyl radicals. The o-C 6 H 4 + C 4 H 4 reaction is highly exothermic, by ~143 kcal/mol to form naphthalene and by 31-32 kcal/mol to produce naphthyl radicals + H, but features relatively high entrance barriers of 9-11 kcal/mol. Although the reaction is rather slow, much slower than the reaction of phenyl radical with vinylacetylene, it forms naphthalene and 1- and 2-naphthyl radicals directly, with their relative yields controlled by the temperature and pressure, and thus represents a viable source of the naphthalene core under conditions where ortho-benzyne and vinylacetylene are available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Formation of phenanthrene via H–assisted isomerization of 2–ethynylbiphenyl produced in the reaction of phenyl with phenylacetylene

Model chemistry G3(MP2,CC)//B3LYP/6–311G(d,p) calculations of the potential energy surface for the reaction of phenyl radical (C 6 H 5 ) with phenylacetylene (C 8 H 6 ) have been carried out and combined with Rice–Ramsperger–Kassel–Marcus/Master Equation calculations of temperature– and pressure–dependent rate constants. The results showed that the reaction can serve as a viable source for the formation of phenanthrene via an indirect route involving a primary reaction of phenyl addition to the ortho carbon in the ring of phenylacetylene and H elimination producing 2–ethynylbiphenyl followed by secondary H–assisted isomerization of 2–ethynylbiphenyl to phenanthrene. In the secondary reaction, the H atom adds to the α carbon of the ethynyl side chain, then a six–member ring closure takes place followed by aromatization via an H loss. The channel of H addition to the side chain of 2–ethynylbiphenyl appears to be much faster than H addition to the ortho carbon in the ethynyl–substituted ring leading back to the initial C 6 H 5 + C 8 H 6 reactants. Rate constants for the primary C 6 H 5 + C 8 H 6 ⇌2–ethynylbiphenyl (p1) + H and secondary p1 + H⇌phenanthrene (p2) + H reactions have been computed in the temperature range of 500–2500 K at pressures of 30 Torr, 1, 10, and 100 atm and fitted to modified Arrhenius expressions. Here, the suggested kinetic scheme and rate constants are proposed as a prototype for the modeling of the growth of polycyclic aromatic hydrocarbons via the phenyl addition–dehydrocyclization (PAC) mechanism involving an addition of a PAH radical to an ethynyl–substituted PAH molecule.

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

Metal dissolution from first principles: Potential-dependent kinetics and charge transfer

Metal dissolution and its inverse process are integral to both corrosion and electrodeposition; however, many mechanistic details regarding the dissolution process are challenging to decipher. These include how ion dissolution kinetics and charge transfer are influenced by the competition between metal and solvent interactions under an electrode potential. Here, in this work, we introduce a computational framework based on density functional theory with grand-canonical treatment of electrons to directly predict the potential energy landscape for metal dissolution at a constant potential. Using aluminum as an example, we demonstrate that dissolution kinetics is governed by competing kinetics between two physical processes associated with metal–metal bond breaking and ion-migration within the electrical double layer, respectively. We identify a kinetic transition between regimes dominated by each of these processes and show that this transition depends on the operating electrode potential, among other key factors. It is further found that kinetics and thermodynamics of these processes can be described with a simple, one-parameter Marcus-theory-type model. Beyond offering new understanding of charge transfer during dissolution, our simulation protocol provides a recipe for directly predicting other important quantities in electrochemical reactions from first principles that are difficult to measure, such as the symmetry factor.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Analysis of Energy Savings and CO2 Emission Reduction Contribution for Industrial Facilities in USA

Abstract Energy audits can identify energy consumptions, energy costs of the facility and evolve to develop measures to maximize efficiency, optimize supply energy, and eliminate waste. This paper investigates the potential energy savings at 20 different industrial sectors with 152 assessments for various facilities in Wisconsin, USA. On average, eight energy recommendations were suggested and applied in each facility. This paper provides a detailed guideline for each industry in terms of eight different energy categories: heating, ventilation, and air conditioning (HVAC) systems, heat recovery systems, electrical demand management, and utility bills, motors, compressors, waste management, and productivity enhancement, lighting, besides building envelope. In total, the energy savings were as follows: 98 million kWh in the shape of electricity, 561 billion British thermal units (BTUs) gas savings, 44 million gallons water savings, and 2-million-pound solid waste savings. Based on these savings, a 100-thousand-ton reduction in carbon dioxide emissions was obtained.

Energy & Fuels↗
DOE OSTI2020

Accelerating Finite-temperature Kohn-Sham Density Functional Theory\ with Deep Neural Networks

We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible computational cost. Based on deep neural networks, our workflow yields the local density of states (LDOS) for a given atomic configuration. From the LDOS, spatially-resolved, energy-resolved, and integrated quantities can be calculated, including the DFT total free energy, which serves as the Born-Oppenheimer potential energy surface for the atoms. We demonstrate the efficacy of this approach for both solid and liquid metals and compare results between independent and unified machine-learning models for solid and liquid aluminum. Our machine-learning density functional theory framework opens up the path towards multiscale materials modeling for matter under ambient and extreme conditions at a computational scale and cost that is unattainable with current algorithms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Accelerating Finite-Temperature Kohn-Sham Density Functional Theory with Deep Neural Networks

We present a numerical modeling workflow based on machine learning (ML) which reproduces the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible computational cost. Based on deep neural networks, our workflow yields the local density of states (LDOS) for a given atomic configuration. From the LDOS, spatially-resolved, energy-resolved, and integrated quantities can be calculated, including the DFT total free energy, which serves as the Born-Oppenheimer potential energy surface for the atoms. We demonstrate the efficacy of this approach for both solid and liquid metals and compare results between independent and unified machine-learning models for solid and liquid aluminum. Our machine-learning density functional theory framework opens up the path towards multiscale materials modeling for matter under ambient and extreme conditions at a computational scale and cost that is unattainable with current algorithms.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1978

The excitation of electronic transverse energy levels in an intense magnetic field

Observations of the X-ray pulsar Hercules X-1 show a line emission feature at about 60 keV, which has been interpreted as the fundamental electron cyclotron line in a magnetic field of around six trillion gauss. In this interpretation, the line radiation results from transitions between transverse energy levels, which are quantized by the field. The expected line luminosity from the excitation of these levels by protons which are falling into the polar cap of a neutron star are calculated. They are assumed to attain kinetic energies up to around 200 MeV, the gravitational potential energy at the surface. The cross sections for high energy Coulomb encounters between small pitch angle protons and electrons in a strong field are measured and used to calculate the energy loss rate of the infalling protons. This rate, together with the rate of elastic nuclear proton collisions, is then used to calculate the number of line photons an infalling proton can be expected to produce, directly or indirectly. The results are applied to Hercules X-1.

Bussard, R. W.↗
NASA NTRS1981

Integrated and spectral energetics of the GLAS general circulation model

Integrated and spectral error energetics of the Goddard Laboratory for Atmospheric Sciences (GLAS) general circulation model are compared with observations for periods in January 1975, 1976, and 1977. For two cases the model shows significant skill in predicting integrated energetics quantities out to two weeks, and for all three cases, the integrated monthly mean energetics show qualitative improvements over previous versions of the model in eddy kinetic energy and barotropic conversions. Fundamental difficulties remain with leakage of energy to the stratospheric level. General circulation model spectral energetics predictions are compared with the corresponding observational spectra on a day by day basis. Eddy kinetic energy can be correct while significant errors occur in the kinetic energy of wavenumber three. Single wavenumber dominance in eddy kinetic energy and the correlation of spectral kinetic and potential energy are demonstrated.

Tenenbaum, J.↗
NASA NTRS1982

Integrated and spectral energetics of the GLAS general circulation model

Integrated and spectral error energetics of the GLAS General circulation model are compared with observations for periods in January 1975, 1976, and 1977. For two cases the model shows significant skill in predicting integrated energetics quantities out to two weeks, and for all three cases, the integrated monthly mean energetics show qualitative improvements over previous versions of the model in eddy kinetic energy and barotropic conversions. Fundamental difficulties remain with leakage of energy to the stratospheric level, particularly above strong initial jet streams associated in part with regions of steep terrain. The spectral error growth study represents the first comparison of general circulation model spectral energetics predictions with the corresponding observational spectra on a day by day basis. The major conclusion is that eddy kinetics energy can be correct while significant errors occur in the kinetic energy of wavenumber 3. Both the model and observations show evidence of single wavenumber dominance in eddy kinetic energy and the correlation of spectral kinetics and potential energy.

Tenenbaum, J.↗
NASA NTRS1982

Large Prandtl number finite-amplitude thermal convection with Maxwell viscoelasticity

It has long been known that the earth behaves viscoelastically. Viscoelasticity may be of importance in two aspects of mantle convection, including time-dependent behavior and local storage of recoverable work. The present investigation makes use of thermal convection in a box as a prototype of mantle flow. It is demonstrated that recoverable work can be important to the local mechanical energy balance in the descending lithosphere. It is shown that, even when assuming large viscoelastic parameters, an inherent time-dependence of viscoelastic convection appears only in local exchanges of mechanical energy. There is no strong exchange between buoyant potential energy and recoverable strain energy in the Rayleigh number range investigated. The investigation is mainly concerned with viscoelastic effects occurring on a buoyant time scale. It is found that viscoelastic effects have a negligible influence on the long term thermal energetics of mantle convection.

Ivins, E. R.↗