Rotational and Translational Dynamics of N -Butyl- N -methylpiperidinium Trifluoromethanesulfonimide Ionic Liquids Studied by NMR and MD Simulations
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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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Due to continuing high demand, depletion of non-renewable resources and increasing concerns about climate change, the use of fossil fuel-derived transportation fuels faces relentless challenges both from a world markets and an environmental perspective. The production of renewable transportation fuel from microalgae continues to attract much attention because of its potential for fast growth rates, high oil content, ability to grow in unconventional scenarios, and inherent carbon neutrality. Moreover, the use of microalgae would minimize ‘‘food versus fuel’’ concerns associated with several biomass strategies, as microalgae do not compete with food crops in the food chain. This paper reviews the progress of recent research on the production of transportation fuels via homogeneous and heterogeneous catalytic conversions of microalgae. This review also describes the development of tools that may allow for a more fundamental understanding of catalyst selection and conversion processes using computational modelling. The catalytic conversion reaction pathways that have been investigated are fully discussed based on both experimental and theoretical approaches. Finally, this work makes several projections for the potential of various thermocatalytic pathways to produce alternative transportation fuels from algae, and identifies key areas where the authors feel that computational modelling should be directed to elucidate key information to optimize the process.
The dynamics of actinyl ions (AnO 2 n+ ) in aqueous solutions is important not only for the design of advanced separation processes but also for understanding the fate of actinides in the environment.
Defect-free porphyrin/CNT hybrids can maintain long-lived charge separation; porphyrins and CNTs can be used to harvest light at different wavelengths.
Reported reaction kinetics of metal nanoparticles in natural and engineered systems commonly have used proxy measurements to infer chemical transformations, but extension of these methods to complex media has proven difficult.
In this work we present a coarse-grained model for α-1,3-glucan that captures hydrogen bonding directionality and polysaccharide monomer structure.
A novel poly-anion Li 2 MnSiO 4 material is predicted at high pressure using global crystal structure search combined with first-principles calculation, which shows great potentials as a high-performance cathode.
A family of self-supported, cross-linked PEI materials is demonstrated as promising CO 2 adsorbents, displaying (i) good CO 2 capacity (ii) rapid uptake kinetics, and (iii) good stability relative to conventional supported amine adsorbents.
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