Computational design of custom carbon-based models made easy
2019-06-06
José Pereira and Sérgio Santos have developed CarbGen — an online tool for easy creation of functionalized activated carbon models for use in atomistic calculations.

Molecular modeling of carbon based materials has shown promising results both in the search for molecular mechanisms of various interactions, acting as an atom level magnifying glass, as well as a prototyping tool, where new materials are first screened in computational simulations. Yet, the automatic design of these models has been an arduous and tricky task, especially considering the correct introduction of functional groups or porous structures in a quantitative fashion. CICECO scientists have tackled this issue by developing their own online tool (CarbGen), allowing users to design functionalized carbons with complex microporosity and substructural composition easily and free of charge. The output of the tool is a render of the requested carbon structure, complete with all the information necessary (such as structural coordinates and forcefield) for molecular dynamics simulations.

CarbGen has been successfully applied and benchmarked in the effort of engineering environmentally friendly alternatives for pharmaceutical removal from waste-waters. The results were published in the Journal of Molecular Liquids.

The tool is available at carbgen.web.ua.pt.

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