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A 3-D lanthanide metal–organic framework, [Tb2(L)1.5(DMF)2]·2DMF (1) (L = 14-diylbis(acylamino-21-diyl))-diisophthalic acid), has been synthesized under solvothermal conditions.1was characterized by X-ray single-crystal analysis and powder X-ray diffraction. The 3-D framework of1is constructed by 2-D channels embedded in a plane. Network analysis reveals that1is a (4,5,6,6)-connected net with stoichiometry (4-c)2(5-c)2(6-c)3. As expected, this terbium(III) metal–organic framework exhibits good properties for adsorbing organic dye molecules due to its NH- group. It shows good adsorption selectivity for rhodamine B (RB) rather than methyl orange (MO) and methylene blue (MB) molecules. [ABSTRACT FROM PUBLISHER]

It has been 10 years since the original publication that presented Music, a multipurpose simulation code, written in Fortran 90. Since then, the code has been downloaded over 350 times and used in over 100 publications. In this study, we summarise the philosophy behind Music, its features and capabilities, and review some recent applications of the code to problems ranging from adsorption in porous materials to tribology and free energy analysis. We also reflect upon our experiences with having a computer simulation code available to the public and highlight some current needs in the development of flexible, versatile and well-documented software for Monte Carlo simulations. [ABSTRACT FROM PUBLISHER]

In this article, we present a set of computational tools for systematic characterisation of ordered and disordered porous materials. These tools include calculation of the accessible surface area and geometric pore size distribution, analysis of the structure connectivity and percolation analysis of the porous space. We briefly discuss the algorithms behind these calculations. To demonstrate the capabilities of the tools and the type of insights that can be gained from their application, we consider a series of case studies. These case studies include small molecular fragments, several crystalline metal-organic materials, and variants of these materials with induced defects and disorder in their structure. The simulation package is available upon request. [ABSTRACT FROM PUBLISHER]

Metal-organic framework MIL-53(Al) pellets were tested for the selective adsorption and separation of xylene isomers, in liquid phase and using n-heptane as eluent. The objective of this work is to assess relevant data for a posterior xylene isomers separation process design. In order to complete this study, single and multi-component breakthrough experiments were performed at 313 K, in the presence of n-heptane. MIL-53(Al) presented a preference for o-xylene over m-xylene and p-xylene in all experiments. The selectivities of 2.0 were obtained for o-xylene over m-xylene and over p-xylene. It is concluded that MIL-53(Al) may be used for separating o-xylene from the other xylene isomers, using n-heptane as desorbent. Supplemental materials are available for this article. Go to the publisher's online edition of Separation Science & Technology to view the free supplemental file. [ABSTRACT FROM AUTHOR]