We have developed a high-throughput graphics processing unit (GPU) code that can characterize a large database of crystalline porous materials. In our algorithm, the GPU is utilized to accelerate energy grid calculations, where the grid values represent interactions (i.e., Lennard-Jones + Coulomb potentials) between gas molecules (i.e., CH4 and CO2) and materials' framework atoms. Using a paral...

The nuclear resonance photon scattering (NRPS) from (15)N2 adsorbed on graphite was investigated. The resonantly scattered intensities from the 6324 keV level of (15)N with the photon beam parallel and perpendicular to the adsorbing grafoil planes was measured at 140 K and coverages below 0.7 monolayers (ML), where the (15)N2 occur in the vapor phase. The data were used for deducing the out-of-...

A theoretical framework is presented to model ion and DNA translocation across a nanopore confinement under an applied electric field. A combined Grand Canonical Monte Carlo Brownian Dynamics (GCMC/BD) algorithm offers a general approach to study ion permeation through wide molecular pores with a direct account of ion-ion and ion-DNA correlations. This work extends previously developed theory b...

Grand canonical Monte Carlo simulations (GCMC) are carried out to investigate the separation of hydrogen and carbon dioxide via adsorption in activated carbons. In the simulations, both hydrogen and carbon dioxide molecules are modeled as Lennard-Jones spheres, and the activated carbons are represented by a slit-pore model. At elevated temperatures (T = 505 and 923 K), the activated carbons exh...

The diffusivities of methane in single-walled carbon nanotubes (SWNTs) are investigated at various temperatures and pressures using classical molecular dynamics (MD) simulations complemented with grand canonical Monte Carlo (GCMC) simulations. The carbon atoms at the nanotubes are structured according to the (m, m) armchair arrangement and the interactions between each methane molecule and all ...

Theoretical investigations of CO2 sorption are performed in four members of the highly tunable rht-metal-organic framework (MOF) platform. rht-MOFs contain two Cu(2+) ions that comprise the metal paddlewheels and both are in chemically distinct environments. Indeed, one type of Cu(2+) ion faces toward the center of the linker whereas the other type faces away from the center of the linker. Elec...

Knowledge of the interaction mechanisms between shale and CH 4 /CO 2 is crucial for implementation CO sequestration with enhanced recovery (CS-EGR) in reservoir. As one main constituents shale, clay minerals can profoundly affect storage capacity gases nanopores. In this paper, adsorption behaviors both on montmorillonite, illite as well kaolinite under dry condition are investigated by Grand C...

The profile of chemical potential of benzene fluid has been investigated using Anisotropic United Atom (AUA) model. A Monte Carlo simulation in canonical ensemble was done to obtain the isotherm of benzene fluid, from which the excess part of chemical potential was calculated. A surge of potential energy is observed during the simulation at high temperature which is related to the gas-liquid ph...

Covalent organic frameworks (COFs) have emerged as novel adsorbents and membranes for gas separation. Incorporation of ionic liquids (ILs) into COFs is important to exceed the current performance limits COFs. However, synthesis testing a nearly unlimited number IL/COF combinations are simply impractical. Herein, we used multi-scale computational screening approach combining COnductor-like Scree...