The uniqueness of the rht-MOF platform, based on the singular (3,24)-connected net, allows for the facile design and synthesis of functionalized materials for desired applications. Here we designed a nitrogen-rich trefoil hexacarboxylate (trigonal tri-isophthalate) ligand, which serves to act as the trigonal molecular building block while concurrently coding the formation of the targeted trunca...

This study was conducted to elucidate the dynamic aspects of the adsorption-desorption of borate ions on edge surfaces of 2:1 clay minerals. A pressure-jump relaxation method was used to evaluate the elementary processes involved in the adsorption-desorption of borate ions by pyrophyllite in aqueous media at pH 9 and ionic strength of 0.01 (NaNOj). This clay was selected because of the small de...

Different authors investigated the effects of geometric and energetic heterogeneities on adsorption and on carbon characterization methods. In most theoretical studies carbon structure is modeled as parallel infinite graphite walls that form ideal slit-shaped pores of the fixed widths. In the literature there is the lack of systematic studies showing the influence of pore structural and Lennard...

Understanding the structure and properties of MgCl2/TiCl4 nanoclusters is a key to uncovering origin Ziegler–Natta catalysis. In particular, vibrational spectroscopy can sensitively probe morphology active species MgCl2/TiCl4. Here, we determined spectroscopic fingerprints 50MgCl2 50MgCl2/3TiCl4 which were obtained by nonempirical determination based on an evolutionary algorithm DFT. The adsorp...

Low-energy electron diffraction (LEED), scanning tunneling microscopy (STM) and density functional theory (DFT) calculations have been used to investigate the atomic and electronic structure of gold deposited (between 0.8 and 1.0 monolayer) on the Pt(111) face in ultrahigh vacuum at room temperature. The analysis of LEED and STM measurements indicates two-dimensional growth of the first Au mono...

The objective of this study was to compare the adsorption/desorption of target compounds on homemade electrospun nanofibers, polystyrene (PS) nanofibers, acrylic resin (AR) nanofibers and PS-AR composite nanofibers with Tenax TA. Ten volatile organic compounds (VOCs) were analyzed by preconcentration onto different sorbents followed by desorption (thermal and solvent orderly) and analysis by ca...

A new microporous framework, Zn(NDC)(DPMBI) (where NDC = 2,7-naphthalene dicarboxylate and DPMBI = N,N'-di-(4-pyridylmethyl)-1,2,4,5-benzenetetracarboxydiimide), containing the redox-active benzenetetracarboxydiimide (also known as pyromellitic diimide) ligand core has been crystallographically characterised and exhibits a BET surface area of 608.2 ± 0.7 m(2) g(-1). The crystallinity of the mat...

Surface heterogeneity affects significantly wetting and adhesion properties. However, most of the theories and simulation methods of calculating solid-fluid interactions assume a standard thermodynamic model of the Gibbs' dividing solid-fluid interface, which is molecularly smooth. This assumption gives rise to a layering of the fluid phase near the surface that is displayed in oscillating dens...

We have constructed and applied an algorithm to simulate the behavior of zeolite frameworks during liquid adsorption. We applied this approach to compute the adsorption isotherms of furfural-water and hydroxymethyl furfural (HMF)-water mixtures adsorbing in silicalite zeolite at 300 K for comparison with experimental data. We modeled these adsorption processes under two different statistical me...