Weproposeanewdefinitionof excessadsorption foruse inmolecularmodels of adsorption. Thisdefinition implies the calibration of theoreticalmodels inamannermimicking the experimental calibrationprocedure. The method of theoretical calibration is developed on the example of helium calibration. The notions of the He calibrated pore volume and the He calibrated pore size are introduced, and the He cal...

The adsorption of asphaltenes onto flat solid surfaces modified with mixed self-assembled monolayers (SAMs) of aliphatic and aromatic trichlorosilanes with varying wettabilities, aromaticities, and thicknesses is tested. The mixed SAMs are characterized by means of contact angle to assess hydrophobicity and molecular and chemical uniformity, spectroscopic ellipsometry to measure the thickness o...

The iron sulfide mineral greigite, Fe3S4, has shown promising capability as a hydrogenating catalyst, in particular in the reduction of carbon dioxide to produce small organic molecules under mild conditions. We employed density functional theory calculations to investigate the {001}, {011} and {111} surfaces of this iron thiospinel material, as well as the production of hydrogen ad-atoms from ...

Unmodified and polyethylene glycol (PEG) modified neutral and negatively charged liposomes were prepared by freeze-thaw and extrusion followed by chromatographic purification. The effects of PEG molecular weight (PEG 550, 2000, 5000), PEG loading (0-15 mol%), and liposome surface charge on fibrinogen adsorption were quantified using radiolabeling techniques. All adsorption isotherms increased m...

We have studied the adsorption of mercaptopropionic acid, 2,2'-bipyridine, and dopamine onto electrochemically fabricated Cu nanowires. The nanowires are atomically thin with conductance quantized near integer multiples of 2e(2)/h. Upon molecular adsorption, the quantized conductance decreases to a fractional value, due to the scattering of the conduction electrons by the adsorbates. The decrea...

Blend membranes of chitosan and poly (ethylene oxide) with different molecular weights of 100,000 and 600,000 were prepared by the solution cast technique. The Chitosan-PEO blend membranes were produced to study their water adsorptions capacity and characteristics of the haemodialysis membrane application. An increase in the water adsorption capacity of chitosan-PEO blend membranes compared to ...

The influence of ionic strength and the molecular weight of polyacrylic acid (PAA) on its adsorption and the structure of adsorbed polymer layer on SiO2 surface in the presence NaCl and CaCl2 was measured. Thickness of PAA adsorption layers on the SiO2 surface in these two electrolytes were also measured as well as the expansion coefficient (α) of PAA in CaCl2. The increase of: ionic strength, ...

We have performed density functional theory investigations on the adsorption properties of ammonia molecule on the undoped and N-doped TiO2 anatase nanoparticles. We have geometrically optimized the constructed undoped and N-doped nanoparticles in order to fully understand the adsorption behaviors of ammonia molecule. For TiO2 anatase nanoparticles, the binding site is preferentially located on...

We have performed density functional theory investigations on the adsorption properties of ammonia molecule on the undoped and N-doped TiO2 anatase nanoparticles. We have geometrically optimized the constructed undoped and N-doped nanoparticles in order to fully understand the adsorption behaviors of ammonia molecule. For TiO2 anatase nanoparticles, the binding site is preferentially located on...

We develop a model of transport in multiscale porous media which accounts for adsorption in the different porosity scales. This model employs statistical mechanics to upscale molecular simulation and describe adsorption and transport at larger time and length scales. Using atom-scale simulations, which capture the changes in adsorption and transport with temperature, pressure, pore size, etc., ...