28. Modeling inundation flooding in urban environments using density functional theory
Abstract : Evaluating the risk of inundation flooding and its deleterious effects in urban environments is
key, considering that such natural disasters are poorly predictable, costly, and are expected to increase with global warming, etc...
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27. Modelling Carbon Capture on Metal-Organic Frameworks with Quantum Computing
Abstract : Despite the recent progress in quantum computational algorithms for chemistry, there is a dearth of quantum computational simulations focused on material science applications, especially for the energy sector, etc...
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26. A Step in Carbon Capture from Wet Gases: Understanding Water Effect on CO2 Adsorption and Diffusion in UiO-66
Abstract : Understanding the role played by moisture in CO2 sorption is key for designing the next generation of solid sorbents such as metal-organic frameworks, which can be used for carbon capture and conversion as well as for molecular sieving, energy storage, etc...
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25. Granular-like behavior of molecular flow in constricted nanopores.
24. Collapse phase diagram of carbon nanotubes with arbitrary number of walls. Collapse modes and macroscopic analog.
Abstract : Carbon nanotubes tend to collapse when their diameters exceed a certain threshold, or when a sufficiently large external pressure is applied on their walls. The radial stability of tubes has been studied in each of these cases, ...
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23. Nanoscale Accessible Porosity as a Key Parameter Depicting the Topological Evolution of Organic Porous Networks.
Abstract : A significant part of the hydrocarbons contained in source rocks remains confined within the organic matter—called kerogen—from where they are generated. Understanding the sorption and transport properties of confined hydrocarbons...
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22. Size-dependent Hydrogen trapping in Palladium nanoparticles.
Abstract : We report an experimental study, supported by a theoretical approach based on simulations, to explore the phenomenon of H trapping in small Pd nanoparticles...
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21. Hydrocarbon Diffusion in Mesoporous Carbon Materials: Implications for Unconventional Gas Recovery
Abstract : Methane diffusion in micro- and mesopores of carbonaceous materials is dominated by molecular interactions with the pore walls. As a consequence, the fluid molecules are mainly in a diffusive regime and the laws of fluid mechanics are not directly applicable...
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20. Morphology control of metallic nanoparticles supported on carbon substrates in catalytic conditions.
Abstract : Metallic nanoparticles are highly reactive objects, often used for their catalytic properties which strongly depend on their shape and morphology. Here we show that controlling the wetting...
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19. Cutting floating single-walled carbon nanotubes with a ‘CO2 blade’.
Abstract : Uniform ultra-short (<100 nm) single-walled carbon nanotubes (SWCNTs) with properties of rich chemistry, high dispersity and easy manipulation...
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