CONAN Build: Building Functionalized or Doped Carbon Nanomaterials

Area of Science:

• Materials Science
• Computational Chemistry
• Nanotechnology

Background:

• Optimizing nanoporous materials is crucial for advanced energy storage devices like supercapacitors.
• Precise control over nanoscale structure is key to enhancing material performance.
• Existing tools may lack interactive capabilities for complex nanostructure design.

Purpose of the Study:

• Introduce CONAN-build, an extension of the CONAN tool, for interactive construction of nanostructures.
• Enable users to design functionalized carbon nanotubes and nanoporous carbons for simulation.
• Demonstrate the utility of CONAN-build in modifying material properties for energy storage applications.

Main Methods:

• Developed CONAN-build, a molecular dynamics analysis tool with command-line and graphical interfaces.
• Enabled interactive building of pristine materials, defect addition, and doping.
• Conducted a case study using 1-ethyl-3-methylimidazolium tetrafluoroborate confined in carbon nanotubes.

Main Results:

• CONAN-build facilitates interactive design of functionalized nanoporous materials.
• Functionalization with carboxylate groups at pore entrances created cation selectivity.
• The observed cation selectivity was pore-size dependent, being diminished in larger pores.

Conclusions:

• Surface functionalization near pore entrances is an effective strategy for tuning electrochemical properties.
• CONAN-build provides a versatile platform for designing and simulating advanced nanoporous materials.
• This approach can lead to improved performance in supercapacitors and other energy-storage devices.