Development of state-of-the-art selective adsorbent materials for recovery rare earth elements (REEs) is essential their sustainable usage. In this study, a metal-organic framework (MOF), MIL-101(Cr), was synthesized and post-synthetically modified with optimised loading the organophosphorus compounds tributyl phosphate (TBP), bis(2-ethylhexyl) hydrogen (D2EHPA, HDEHP) bis(2,4,4-trimethylpentyl...

Breathing transitions represent recently discovered adsorption-induced structural transformations between large-pore and narrow-pore conformations in bi-stable metal-organic frameworks such as MIL-53. We present a multiscale physical mechanism of the dynamics of breathing transitions. We show that due to interplay between host framework elasticity and guest molecule adsorption, these transforma...

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let $k$ be a positive integer. a subset $s$ of $v(g)$ in a graph $g$ is a $k$-tuple total dominating set of $g$ if every vertex of $g$ has at least $k$ neighbors in $s$. the $k$-tuple total domination number $gamma _{times k,t}(g)$ of $g$ is the minimum cardinality of a $k$-tuple total dominating set of $g$. if$v(g)=v^{0}={v_{1}^{0},v_{2}^{0},ldots ,v_{n}^{0}}$ and $e(g)=e_{0}$, then for any in...

The inhibiting effects of some newly synthesized Schiff bases on the corrosion of Al-Pure in 1.0 M HCl have been studied by means of the chemical and electrochemical methods. The Schiff bases m-Chloroaniline-N-benzylidene (m-CANB), p-Chloroaniline–N-benzylidene (p-CANB), Benzylamine-N-(p-methoxy benzylidene) (BANPMB) and 2-Phenylethylamine-N-(p-methoxy benzylidene) (2PANPMB) were synthesized fr...

The results of ab initio density functional theory calculations of molecular physisorption on a number of different adsorption sites on a graphene sheet and on a (10, 0) single walled carbon nanotube are discussed. Both the Vosko-Wilk-Nusair (VWN) local density approximation (LDA) functional and the Perdew-Wang (PW91) generalized gradient approximation (GGA) functional were employed in calculat...

Objective(s): Adsorption of IMMUCILLIN-A (BCX4430) molecule on the pristine and N-doped TiO2 anatase nanoparticles were studied using the density functional theory (DFT) calculations. The adsorption energy analysis indicated that TiO2+IMMUCILLIN-A complexes including OC-substituted TiO2 have higher adsorption energy than the complexes with OT substituted TiO2, thus providing mo...