The DOE E3SM Coupled Model Version 1: Overview and Evaluation at Standard Resolution

This work documents the first version of the U.S. Department of Energy (DOE) new Energy Exascale Earth System Model (E3SMv1). We focus on the standard resolution of the fully coupled physical model designed to address DOE mission-relevant water cycle questions. Its components include atmosphere and land (110-km grid spacing), ocean and sea ice (60 km in the midlatitudes and 30 km at the equator and poles), and river transport (55 km) models. This base configuration will also serve as a foundation for additional configurations exploring higher horizontal resolution as well as augmented capabilities in the form of biogeochemistry and cryosphere configurations. The performance of E3SMv1 is evaluated by means of a standard set of Coupled Model Intercomparison Project Phase 6 (CMIP6) Diagnosis, Evaluation, and Characterization of Klima simulations consisting of a long preindustrial control, historical simulations (ensembles of fully coupled and prescribed SSTs) as well as idealized CO2 forcing simulations. The model performs well overall with biases typical of other CMIP-class models, although the simulated Atlantic Meridional Overturning Circulation is weaker than many CMIP-class models. While the E3SMv1 historical ensemble captures the bulk of the observed warming between preindustrial (1850) and present day, the trajectory of the warming diverges from observations in the second half of the twentieth century with a period of delayed warming followed by an excessive warming trend. Using a two-layer energy balance model, we attribute this divergence to the model’s strong aerosol-related effective radiative forcing (ERFari+aci = -1.65 W/m2) and high equilibrium climate sensitivity (ECS = 5.3 K).Plain Language SummaryThe U.S. Department of Energy funded the development of a new state-of-the-art Earth system model for research and applications relevant to its mission. The Energy Exascale Earth System Model version 1 (E3SMv1) consists of five interacting components for the global atmosphere, land surface, ocean, sea ice, and rivers. Three of these components (ocean, sea ice, and river) are new and have not been coupled into an Earth system model previously. The atmosphere and land surface components were created by extending existing components part of the Community Earth System Model, Version 1. E3SMv1’s capabilities are demonstrated by performing a set of standardized simulation experiments described by the Coupled Model Intercomparison Project Phase 6 (CMIP6) Diagnosis, Evaluation, and Characterization of Klima protocol at standard horizontal spatial resolution of approximately 1° latitude and longitude. The model reproduces global and regional climate features well compared to observations. Simulated warming between 1850 and 2015 matches observations, but the model is too cold by about 0.5 °C between 1960 and 1990 and later warms at a rate greater than observed. A thermodynamic analysis of the model’s response to greenhouse gas and aerosol radiative affects may explain the reasons for the discrepancy.Key PointsThis work documents E3SMv1, the first version of the U.S. DOE Energy Exascale Earth System ModelThe performance of E3SMv1 is documented with a set of standard CMIP6 DECK and historical simulations comprising nearly 3,000 yearsE3SMv1 has a high equilibrium climate sensitivity (5.3 K) and strong aerosol-related effective radiative forcing (-1.65 W/m2)Peer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/151288/1/jame20860_am.pdfhttps://deepblue.lib.umich.edu/bitstream/2027.42/151288/2/jame20860.pd

Activity Coefficients at Infinite Dilution for Organic Compounds Dissolved in 1-Alkyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Having Six-, Eight-, and Ten-Carbon Alkyl Chains

International audienceActivity coefficients at infinite dilution (gamma(proportional to)(1,2)) for 40 diverse probe solutes, including various (cyclo)alkanes, alkenes, alkynes, aromatic hydrocarbons, alcohols, thiophene, ethers, nitroalkanes, and ketones, were measured by inverse gas chromatography at temperatures from 323 to 343 K in three homologous 1-alkyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ionic liquids (ILs), bearing hexyl, octyl, and decyl side chains. The retention data were further converted to gas-to-IL and water-to-IL partition coefficients using the corresponding gas-to-water partition coefficients. Both sets of partition coefficients were analyzed using the modified Abraham solvation parameter model, with the derived equations tightly correlating the experimental gas-to-IL and water-to-IL partition coefficient data to within average standard deviations of 0.088 and 0.111 log units, respectively

Enhanced catalytic and supercapacitor activities of DNA encapsulated b-MnO2 nanomaterials

A new approach is developed for the aqueous phase formation of flake-like and wire-like b-MnO2 nanomaterials on a DNA scaffold at room temperature (RT) within a shorter time scale. The b-MnO2 nanomaterials having a band gap energy B3.54 eV are synthesized by the reaction of Mn(II) salt with NaOH in the presence of DNA under continuous stirring. The eventual diameter of the MnO2 particles in the wire-like and flake-like morphology and their nominal length can be tuned by changing the DNA to Mn(II) salt molar ratio and by controlling other reaction parameters. The synthesized b-MnO2 nanomaterials exhibit pronounced catalytic activity in organic catalysis reaction for the spontaneous polymerization of aniline hydrochloride to emeraldine salt (polyaniline) at RT and act as a suitable electrode material in electrochemical supercapacitor applications. From the electrochemical experiment, it was observed that the b-MnO2 nanomaterials showed different specific capacitance (Cs) values for the flake-like and wire-like structures. The Cs value of 112 F g�1 at 5 mV s�1 was observed for the flake-like structure, which is higher compared to that of the wire-like structure. The flake-like MnO2 nanostructure exhibited an excellent long-term stability, retaining 81% of initial capacitance even after 4000 cycles, whereas for the wire-like MnO2 nanostructure, capacitance decreased and the retention value was only 70% over 4000 cycles. In the future, the present approach can be extended for the formation of other oxide-based materials using DNA as a promising scaffold for different applications such as homogeneous and heterogeneous organic catalysis reactions, Li-ion battery materials or for the fabrication of other high performance energy storage device

Polymers from Amino acids: Development of Dual Ester-Urethane Melt Condensation Approach and Mechanistic Aspects

A new dual ester-urethane melt condensation methodology for biological monomers–amino acids was developed to synthesize new classes of thermoplastic polymers under eco-friendly and solvent-free polymerization approach. Naturally abundant l-amino acids were converted into dual functional ester-urethane monomers by tailor-made synthetic approach. Direct polycondensation of these amino acid monomers with commercial diols under melt condition produced high molecular weight poly­(ester-urethane)­s. The occurrence of the dual ester-urethane process and the structure of the new poly­(ester-urethane)­s were confirmed by ¹H and ¹³C NMR. The new dual ester-urethane condensation approach was demonstrated for variety of amino acids: glycine, β-alanine, l-alanine, l-leucine, l-valine, and l-phenylalanine. MALDI-TOF-MS end group analysis confirmed that the amino acid monomers were thermally stable under the melt polymerization condition. The mechanism of melt process and the kinetics of the polycondensation were studied by model reactions and it was found that the amino acid monomer was very special in the sense that their ester and urethane functionality could be selectively reacted by polymerization temperature or catalyst. The new polymers were self-organized as β-sheet in aqueous or organic solvents and their thermal properties such as glass transition temperature and crystallinity could be readily varied using different l-amino acid monomers or diols in the feed. Thus, the current investigation opens up new platform of research activates for making thermally stable and renewable engineering thermoplastics from natural resource amino acids

Osmium Organosol on DNA: Application in Catalytic Hydrogenation Reaction and in SERS Studies

Osmium (Os) organosol on DNA scaffold has been synthesized by utilizing a homogeneous reduction route. The synthesis was done by the reduction of OsO4 with tetrabutylammonium borohydride (TBABH4) in the presence of DNA in acetone within 10 min of stirring at room temperature. Different morphologies were synthesized by varying the DNA to OsO4 molar ratio and controlling the other reaction parameters. The eventual diameters of the individual Os particles in organosol were ∼1−3 nm, and the nominal lengths of the wires were ∼1−2 μm. The potentiality of the Os organosol was tested in two different applications: one is the catalytic hydrogenation of cyclohexene to cyclohexane and other is the surface enhanced Raman scattering (SERS) studies. The SERS study has been examined using MB as a Raman probe, and the EF value is found to be the highest in the case of Os organosol having aggregated wires (short size) compared to longer wires. The fast synthesis of Os organosol on DNA and their potential catalytic and SERS activity will be found to be very useful in the near future for the catalytic applications of various organic reactions and in the fields of sensors, electronic devices, and fuel cells