Enhanced CO2 solubility in hybrid MCM-41: molecular simulations and experiments.

Grand canonical Monte Carlo simulations are performed in a hybrid adsorbent model in order to interpret the CO(2) solubility behavior. The hybrid adsorbent is prepared by confining a physical solvent (OMCTS) into the pores of a mimetic MCM-41 solid support. As a result, simulated adsorption isotherms of CO(2) nicely match the experimental data for three distinctive systems: bulk solvent, raw MCM-41, and hybrid MCM-41.

High throughput screening of CO2 solubility in aqueous monoamine solutions.

Post-combustion Carbon Capture and Storage technology (CCS) is viewed as an efficient solution to reduce CO(2) emissions of coal-fired power stations. In CCS, an aqueous amine solution is commonly used as a solvent to selectively capture CO(2) from the flue gas. However, this process generates additional costs, mostly from the reboiler heat duty required to release the carbon dioxide from the loaded solvent solution.

Experimental and molecular simulation investigation of enhanced CO2 solubility in hybrid adsorbents.

Hybrid adsorbents are prepared by confining physical solvents (propylene carbonate, N-methyl-2-pyrrolidone) within the porosity of a solid support (alumina) using both wet and dry impregnation methods. The resulting hybrid solids are analyzed using characterization methods (N(2) adsorption isotherm, TGA) to ensure that a proper confinement of the solvent has been achieved. The hybrid adsorbents are then subsequently assessed for CO(2) capture by performing solubility measurements.

Exploration of molecular dynamics during transient sorption of fluids in mesoporous materials.

In recent years, considerable progress has been made in the development of novel porous materials with controlled architectures and pore sizes in the mesoporous range. An important feature of these materials is the phenomenon of adsorption hysteresis: for certain ranges of applied pressure, the amount of a molecular species adsorbed by the mesoporous host is higher on desorption than on adsorption, indicating a failure of the system to equilibrate. Although this phenomenon has been known for over a century, the underlying internal dynamics responsible for the hysteresis remain poorly understood.

Wetting of rings on a nanopatterned surface: a lattice model study.

We perform mean-field density functional theory calculations on a lattice model to study the wetting of a solid substrate decorated with a ring pattern of nanoscale dimensions. We have found three different liquid morphologies on the substrate: a ring morphology where the liquid covers the pattern, a bulge morphology where a droplet is forming on one side of the ring, and a morphology where the liquid forms a cap spanning the nonwetting disk inside the pattern. We investigate the relative stability of these morphologies as a function of the ring size, wall-fluid interaction, and temperature.

Collective dynamics near fluid phase transitions.

By means of molecular dynamics simulations, we calculate the intermediate scattering function F(k(axially),t) where k(||) is the wave number and t is the time. We focus on thermodynamic states in the vicinity of a fluid phase transition in bulk and confined systems which we locate in parallel Monte Carlo simulations in the grand canonical ensemble. As one approaches the limit of stability of the fluid (i.

Propagating hydrodynamic modes in confined fluids.

In molecular dynamics simulations in the microcanonical ensemble (MEMD) we calculate the intermediate scattering function F(k(||),t) for a "simple" fluid confined to nanoscopic slit pores with chemically homogeneous, planar substrate surfaces. Since system properties are translationally invariant in the x-y plane, we focus on the propagation of density modes parallel with the confining substrates by choosing a two-dimensional wave vector |k(||)|=k(||)=(k(x),k(y)) for our analysis. Within the framework of classical hydrodynamics, we develop conservation laws for z-averaged fluxes of heat and momentum.