To address the high salinity of flow-back water during hydraulic fracturing, we have studied the equilibrium partitioning of NaCl and water between the bulk phase and clay pores. In shale rocks, such a partitioning can occur between fractures with a bulk-like phase and clay pores. We use an advanced Grand Canonical Monte Carlo (GCMC) technique based on fractional exchanges of dissolved ions and...

Grand canonical Monte Carlo (GCMC) simulations have been performed to investigate the localization and adsorption behavior of benzene and propylene, which are involved in the cumene synthesis process, in purely siliceous MWW zeolite (ITQ-1). From the mass clouds of GCMC simulations, it can be seen that the benzene and propylene molecules show different localization and adsorption behavior in th...

Based on density functional theory (DFT), first-principles molecular dynamics (MD), and the grand canonical ensemble Monte Carlo (GCMC) method, we investigated the boron substitution in aromatic rings of graphyne in terms of geometric and electronic structures as well as its bifunctional application including Li and H2 storage. The calculated binding energies of B-doped graphyne (BG) are signif...

Occluded ligand-binding pockets (LBP) such as those found in nuclear receptors (NR) and G-protein coupled receptors (GPCR) represent a significant opportunity and challenge for computer-aided drug design. To determine free energies maps of functional groups of these LBPs, a Grand-Canonical Monte Carlo/Molecular Dynamics (GCMC/MD) strategy is combined with the Site Identification by Ligand Compe...

We have investigated the phase behavior of a symmetrical binary fluid mixture for the situation where the chemical potentials mu(1) and mu(2) of the two species differ. Attention is focused on the set of interparticle interaction strengths for which, when mu(1)=mu(2), the phase diagram exhibits both a liquid-vapor critical point and a tricritical point. The corresponding phase behavior for the ...

The adsorption and separation behavior of SO2-CO2, SO2-N2 and CO2-N2 binary mixtures in bundles of aligned double-walled carbon nanotubes is investigated using the grand-canonical Monte Carlo (GCMC) method and ideal adsorbed solution theory. Simulations were performed at 303 K with nanotubes of 3 nm inner diameter and various intertube distances. The results showed that the packing with an inte...

In search for future good adsorbents CO2 capture, a nitrogen-rich triazole-type Metal–Organic Framework (MOF) is proposed based on the rational design and theoretical molecular simulations. The structure of MOF, named Zinc Triazolate (ZTF), obtained by replacing amine-organic linker MAF-66 triazole, its structural parameters are deduced. We used grand-canonical Monte Carlo (GCMC) simulations ge...

Ideal Adsorbed Solution Theory (IAST) is a common method for modelling mixture adsorption isotherms based on pure component isotherms. When the adsorbent has distinct sites, segregated version of IAST (SIAST) provides improved adsorbed loadings compared to IAST. We have adopted concept SIAST and applied it an explicit isotherm model which takes into account different sizes adsorbates: so called...