An in silico study of sustainable drug pollutants removal using carboxylic acid functionalized-MOF nanostructures (MIL-53 (Al)-(COOH)2): Towards a greener future

Background The Avogadro project has developed an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible, high quality rendering, and a powerful plugin architecture. Typical uses include building molecular structures, formatting input files, and analyzing output of a wide variety of computational chemistry packages. By using the CML file format as its native document type, Avogadro seeks to enhance the semantic accessibility of chemical data types. Results The work presented here details the Avogadro library, which is a framework providing a code library and application programming interface (API) with three-dimensional visualization capabilities; and has direct applications to research and education in the fields of chemistry, physics, materials science, and biology. The Avogadro application provides a rich graphical interface using dynamically loaded plugins through the library itself. The application and library can each be extended by implementing a plugin module in C++ or Python to explore different visualization techniques, build/manipulate molecular structures, and interact with other programs. We describe some example extensions, one which uses a genetic algorithm to find stable crystal structures, and one which interfaces with the PackMol program to create packed, solvated structures for molecular dynamics simulations. The 1.0 release series of Avogadro is the main focus of the results discussed here. Conclusions Avogadro offers a semantic chemical builder and platform for visualization and analysis. For users, it offers an easy-to-use builder, integrated support for downloading from common databases such as PubChem and the Protein Data Bank, extracting chemical data from a wide variety of formats, including computational chemistry output, and native, semantic support for the CML file format. For developers, it can be easily extended via a powerful plugin mechanism to support new features in organic chemistry, inorganic complexes, drug design, materials, biomolecules, and simulations. Avogadro is freely available under an open-source license from http://avogadro.openmolecules.net.

In this article, the use of low-cost adsorbents for the removal of methylene blue (MB) from solution has been reviewed. Adsorption techniques are widely used to remove certain classes of pollutants from waters, especially those which are not easily biodegradable. The removal of MB, as a pollutant, from waste waters of textile, paper, printing and other industries has been addressed by the researchers. Currently, a combination of biological treatment and adsorption on activated carbon is becoming more common for removal of dyes from wastewater. Although commercial activated carbon is a preferred adsorbent for color removal, its widespread use is restricted due to its relatively high cost which led to the researches on alternative non-conventional and low-cost adsorbents. The purpose of this review article is to organize the scattered available information on various aspects on a wide range of potentially low-cost adsorbents for MB removal. These include agricultural wastes, industrial solid wastes, biomass, clays minerals and zeolites. Agricultural waste materials being highly efficient, low cost and renewable source of biomass can be exploited for MB remediation. It is evident from a literature survey of about 185 recently published papers that low-cost adsorbents have demonstrated outstanding removal capabilities for MB. Copyright (c) 2009 Elsevier B.V. All rights reserved.