Our rapidly developing modern society challenges to scientific and engineering organizations in that many of the currently used technologies and prospective engineering innovations need to be directed in a more sustainable way. Therefore, materials science and sustainable engineering will continue to have important roles in five key thematic areas such as energy, transportation, housing, materials resources and health . In parallel with the experimental efforts, computer-aided materials design is also an important factor in the fabrication of novel materials, to be applied in driving engineering innovations and urgent technological needs for achieving a sustainable society. The recent advent of metal-organic framework materials (MOFs), as new functional adsorbents has attracted the attention due to scientific interest in the creation of unprecedented regular nano-sized spaces and in the finding of novel phenomena, as well as commercial interest in their application for storage and separation. For MOFs the structural versatility of molecular chemistry has allowed the rational design and assembly of materials having novel topologies and exceptional host-guest properties that are important for urgent sustainable applications. Due to the regularity of MOF structures, in a computer simulation we are easily able to build structural models of MOFs that are very helpful to find new materials with desired characteristics.
The aim of this study is detailed theoretical analysis the adsorption of targeted molecules into selected nanoporous materials in order to accelerate the realization of novel materials, hand-in-hand with experiment. Here, our recent achievements have been reported. The high sorption ability for acetylene on specific MOF material was determined , using both different experimental measurements and first-principles calculations which ascribe to the double hydrogen bond support between the acidic acetylene proton and its acceptor basic site on the channel surface. The absorption of several chiral sulfoxides, which constitute an important class of biologically active compounds and therapeutic drugs, into the homochiral porous coordination polymer has been also investigated . In collaboration with experimentalists the specific nanoporous material that selectively adsorbs CO with adaptable pores has been studied using first-principles calculations. The high selectivity of CO has been achieved from a mixture with nitrogen by both the local interaction between CO and accessible open metal sites and the modification of nanopore size .
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