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Engine deposits are complex carbonaceous materials that tend to accumulate on the inner surfaces of the car engine. The presence of these deposits leads to adverse engine performance through a variety of mechanisms that strongly depend on the porous nature of the deposits. The two objectives of this study are to characterize these materials and elucidate their interactions with representative components...
In order to obtain atomic-level models for hybrid inorganic-organic adsorbents that are based on ordered mesoporous silicas, molecular simulation methods have been developed which follow the reaction path of the synthesis of the silica material in a kinetic Monte Carlo Simulation. Organic surface groups such as phenyl or aminopropyl are introduced by replacing surface hydroxyl groups. The adsorption...
Understanding transport diffusion on a molecular level helps to develop improved adsorbents with tailored rate and equilibrium properties. Dual-control-volume grand canonical molecular dynamics (DCV-GCMD) simulations allow the direct simulation of transport diffusion on a molecular level. DCV-GCMD simulations of CH 4 /CF 4 mixtures in carbon nanotubes were carried out. An approach...
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