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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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Molecular Simulations of Carbon Dioxide and Water: Cation Solvation
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Molecular Simulation of Carbon Dioxide, Brine, and Clay Mineral
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Molecular Dynamics Simulations of Gas Selectivity in Amorphous Porous Molecular Solids
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Rotational and Translational Dynamics of N -Butyl- N -methylpiperidinium Trifluoromethanesulfonimide Ionic Liquids Studied by NMR and MD Simulations
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Molecular Dynamics Simulations of Carbon Dioxide Intercalation in Hydrated Na-Montmorillonite
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Structure and dymanics of uranyl (VI) and plutonyl (VI) cations in ionic liquid / water mixtures via molecular dynamics simulations
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Gas Diffusion in a Porous Organic Cage: Analysis of Dynamic Pore Connectivity Using Molecular Dynamics Simulations
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Molecular Dynamics Simulations and Electronic Excited State Properties of a Self-Assembled Peptide Amphiphile Nanofiber with Metalloporphyrin Arrays
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Simulating Adsorptive Expansion of Zeolites: Application to Biomass-Derived Solutions in Contact with Silicalite
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Molecular Simulation Study of the Competitive Adsorption of H2O and CO2 in Zeolite 13X
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Pore-scale simulation of mixing-induced calcium carbonate precipitation and dissolution in a microfluidic pore network: PORE-SCALE SIMULATION IN A MICROMODEL
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Lagrangian-based simulations of hypervelocity impact experiments on Mars regolith proxy
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Recent developments in the production of liquid fuels via catalytic conversion of microalgae: experiments and simulations
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.
Dynamics of actinyl ions in water: a molecular dynamics simulation study
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.
Ultrafast, asymmetric charge transfer and slow charge recombination in porphyrin/CNT composites demonstrated by time-domain atomistic simulation
Defect-free porphyrin/CNT hybrids can maintain long-lived charge separation; porphyrins and CNTs can be used to harvest light at different wavelengths.
Comparing sulfidation kinetics of silver nanoparticles in simulated media using direct and indirect measurement methods
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.