CONAN Build: Building Functionalized or Doped Carbon Nanomaterials

Fine-tuning the microscopic structure of nanoporous materials is essential for improving the performance of supercapacitors and other energy-storage devices. In this work, we present CONAN-build, an extension of our molecular dynamics analysis tool CONAN [J. Chem. Inf. Model. 2023, 63, 21, 6706-6716], which enables the interactive construction of complex nanostructures such as functionalized carbon nanotubes and nanoporous carbons. The tool provides a command-line interface and direct visual feedback via a graphical interface. This allows users to build pristine materials, add defects or functional groups, and dope materials for simulation studies. To demonstrate the program's capabilities, we performed a case study on the ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate confined in carbon nanotubes. Functionalization with negatively charged carboxylate groups at the pore entrances significantly alters the ion count by making the pore entrance selective toward cations. This effect is diminished in larger pores. It suggests that surface functionalization near pore entrances may serve as an effective strategy to modify the electrochemical properties of nanoporous materials.