Multicomponent Adsorption of Volatile Organic Compounds in the Liquid Phase: Predictive Engineering Models, Molecular Simulations and Experiments

The aim of this thesis is to study multicomponent adsorption equilibria in the liquid phase. Most experimental data on adsorption reported in the literature are for binary systems with only a handful of studies on ternary systems. This is mainly because multicomponent adsorption data are considerably more difficult to measure than pure component...

Simulation of Pore Width and Pore Charge Effects on Selectivities of CO2 vs. H2 from a Syngas-like Mixture in Carbon Mesopores

Classical molecular dynamics simulations were performed to study the effect of pore width and surface charge in carbon mesoporous materials on adsorption and diffusion selectivities of CO2/H2 in a syngas-like mixture (mole fraction of CO2 = 0.30). The pore width of the graphite slit varied from 2.5 to 5.0 nm, while the temperature varied from...

Selectivity and self-diffusion of CO2 and H2 in a mixture on a graphite surface

We performed classical molecular dynamics (MD) simulations to understand the mechanism of adsorption from a gas mixture of CO2 and H2 (mole fraction of CO2 = 0.30) and diffusion along a graphite surface, with the aim to help enrich industrial off-gases in CO2, separating out H2. The temperature of the system in the simulation covered typical...

Molecular simulations in microporous materials: Adsorption and separation

The adsorption of water on hydrophobic zeolites such as silicalite and on hydrophilic MOF (metal-organic framework), Cu-BTC, is completely different, as described in chapters 2 and 4. While in hydrophobic materials water adsorption isotherms are very steep and difficult to measure, both experimentally and by simulation, in hydrophilic materials...

Surface stress-induced change in overall elastic behavior and self-bending of ultrathin cantilever plates

In this letter, the dominant role of surface stress and surface elasticity on the overall elastic behavior of ultrathin cantilever plates is studied. A general framework based on two-dimensional plane-stress analysis is presented. Because of either surface reconstruction or molecular adsorption, there exists a surface stress and a surface...

Study on hexane adsorption in zeolite ITQ-29 by molecular simulation

Adsorption isotherms and isosteric heat of adsorption of n-hexane in zeolite ITQ-29 were simulated using the Configurational Bias Monte Carlo (CBMC) technique in the grand-canonical (? VT) ensemble and compared with experimental results published by Gribov et al. and obtained by IR spectroscopy where the fractional loadings of n-hexane in ITQ-29...

A mechanistic model for adsorption-induced change in resonance response of submicron cantilevers

Submicron cantilever structures have been demonstrated to be extremely versatile sensors and have potential applications in physics, chemistry and biology. The basic principle in submicron cantilever sensors is the measurement of the resonance frequency shift due to the added mass of the molecules bound to the cantilever surface. This paper...