The effects of chemical and structural surface heterogeneity on the CH4 adsorption behaviour on microporous carbons have been investigated using a hybrid theoretical approach, including the use of density functional theory (DFT), molecular dynamics (MD), and grand canonical Monte Carlo (GCMC) simulations. Bader charge analysis is first performed to analyze the surface atomic partial charges. Th...

The adsorption of CO2 and CH4 in a mixed-ligand metal-organic framework (MOF) Zn 2(NDC) 2(DPNI) [NDC = 2,6-naphthalenedicarboxylate, DPNI = N, N'-di-(4-pyridyl)-1,4,5,8-naphthalene tetracarboxydiimide] was investigated using volumetric adsorption measurements and grand canonical Monte Carlo (GCMC) simulations. The MOF was synthesized by two routes: first at 80 degrees C for two days with conven...

The recently published crystal structure of the Cx26 gap junction channel provides a unique opportunity for elucidation of the structure of the conductive connexin pore and the molecular determinants of its ion permeation properties (conductance, current-voltage [I-V] relations, and charge selectivity). However, the crystal structure was incomplete, most notably lacking the coordinates of the N...

Resistance to macrolide antibiotics is conferred by mutation of A2058 to G or methylation by Erm methyltransferases of the exocyclic N6 of A2058 (E. coli numbering) that forms the macrolide binding site in the 50S subunit of the ribosome. Ketolides such as telithromycin mitigate A2058G resistance yet remain susceptible to Erm-based resistance. Molecular details associated with macrolide resista...

A classical density functional theory (cDFT) based on the PC-SAFT equation of state is proposed for calculation adsorption equilibria pure substances and their mixtures in covalent organic frameworks (COFs). Adsorption isotherms methane, ethane, n-butane nitrogen COFs TpPa-1 2,3-DhaTph are calculated compared to results from grand canonical Monte Carlo (GCMC) simulations. Mixture investigated m...

Grand Canonical Monte Carlo, GCMC, simulations are used to study the gravimetric and volumetric hydrogen storage capacities of different carbon nanopores shapes: Slit-shaped, nanotubes torusenes at room temperature, 298.15 K, pressures between 0.1 35 MPa, for pore diameter or width 4 15 Å. The influence shape curvature on as a function pressure, temperature is investigated analyzed. A large por...

A machine learning (ML) methodology that uses a histogram of interaction energies has been applied to predict gas adsorption in metal–organic frameworks (MOFs) using results from atomistic grand canonical Monte Carlo (GCMC) simulations as training and test data. In this work, the method is first extended binary mixtures spherical species, particular, Xe Kr. addition, it shown single-component e...

In this paper, we report the first grand canonical Monte Carlo simulation study aiming at characterizing competitive trapping of CH4 and C2H6 molecules into clathrate hydrates under temperature conditions typical those encountered surface Titan. Various compositions fluid in contact with phase have been considered simulations, including pure methane, ethane, mixed fluids made various methane/et...

The methane adsorption at room temperature in the interlayer of kaolinite–methanol complex (Kln–Me) with different methanol content is investigated grand canonical Monte Carlo (GCMC) simulation. mechanism and structure intercalated kaolinite (Kln) proposed, effect on by Kln–Me discussed. results indicate that Kln mostly physical non-bonded energy. spacing ( d) optimized DREIDING force field goo...

In this work, the storage of pure CO2 and CH4 gases and separation of their binary mixture in new type of nanostructured materials called boron imidazolate frameworks (BIFs) have been investigated using atomistic simulation to provide information for material selection in adsorbent designs. Adsorption isotherms and adsorption selectivities were computed using grand canonical Monte Carlo (GCMC)....