The adsorption of volatile organic compounds (VOCs), exemplified by benzene and methylethylketone (MEK), onto seven different types of activated carbon was investigated. Results show that for benzene adsorption the adsorption characteristic energy, enthalpy, free energy and entropy are in the range 17.12-36.86, -20.8 to -44.7, -11.89 to -16.22 kJ/mole and -29.4 to -85.3 J/mole/K, respectively. ...

We present a Fourier space density functional approach for hard particles with attractive interactions, which is based on a previously developed two-dimensional approach [S. Hlushak, W. Rżysko, and S. Sokołowski, J. Chem. Phys. 131, 094904 (2009)] for hard-sphere chains. The interactions are incorporated by means of a three-dimensional Fourier image of the direct correlation function that is ob...

We investigate the thermal and electronic collective fluctuations that contribute to the finite-temperature adsorption properties of flexible adsorbates on surfaces on the example of the molecular switch azobenzene C_{12}H_{10}N_{2} on the Ag(111) surface. Using first-principles molecular dynamics simulations, we obtain the free energy of adsorption that accurately accounts for entropic contrib...

Polymer translocation into adsorbing nanopores is studied by using the Fokker-Planck equation of chain diffusion along the energy landscape calculated with Monte Carlo simulations using the incremental gauge cell method. The free energy profile of a translocating chain was found by combining two independent sub-chains, one free but tethered to a hard wall, and the other tethered inside an adsor...

In the present research study, we present the development of a model for predicting the adsorption of binary mixtures of nonpolar molecules, as well as polar molecules, based on density functional theory with mean-field approximation in narrow slit-pores. The first system under consideration is comprised of a binary mixture of nonpolar molecules, modeled by considering intermolecular dispersion...

effectiveness of furfural as an organic inhibitor in 5 percent hydrochloric acid which is used in acid pickling of steel was evaluated. lungmuir, frumkin and flory-huggins isotherms [1, 2] were used to determine the parameters of effective adsorption, free energy and entropy of adsorption. furfural indicated an inhibition less than 17 percent in concentrations of 0.001 mole per liter for a dura...

The study examined corrosion inhibition of corrosion inhibition of 5-methyl-2H-imidazol-4-carboxaldehyde and 1H-Indole-3-carboxaldehyde on mild steel in acidic medium using weight loss and Density Functional Theory (DFT) methods. DFT calculations were carried out at B3LYP/6-31+G** level of theory in aqueous medium on the molecular structures to describe electronic parameters. The values of ther...

Effectiveness of furfural as an organic inhibitor in 5 percent hydrochloric acid which is used in acid pickling of steel was evaluated. Lungmuir, Frumkin and Flory-Huggins isotherms [1, 2] were used to determine the parameters of effective adsorption, free energy and entropy of adsorption. Furfural indicated an inhibition less than 17 percent in concentrations of 0.001 mole per liter for a dura...

The adsorption of malonic acid on the rice bran was studied under various conditions such as temperature, contact time, adsorbent dose and concentration of adsorbate. Batch adsorption experiments were conducted and the result showed that the adsorption was dependent on all these parameters. The adsorption process obeys the Langmuir and Freundlich adsorption isotherms. The adsorption capacity wa...