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Functionalized Amorphous Carbon Materials via Reactive Molecular Dynamics Simulations.

Giorgio Conter^1,2, Susanna Monti¹, Giovanni Barcaro³

¹Consiglio Nazionale delle Ricerche, CNR-ICCOM, Pisa 56124, Italy.

ACS Applied Materials & Interfaces

|August 29, 2024

Summary

This summary is machine-generated.

This study introduces a method to create detailed atomistic models of functionalized amorphous carbon. The approach simulates experimental processes to add chemical groups, aiding in understanding material properties.

Keywords:

anchoring sites atomistic structural models heteroatom doping reactive modeling ring statistics

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Area of Science:

Materials Science
Computational Chemistry
Chemical Engineering

Background:

Amorphous carbon materials possess unique properties but their functionalization is complex.
Existing models often lack detailed atomistic accuracy for functionalized surfaces.

Purpose of the Study:

To develop a generalizable computational protocol for generating atomistic models of functionalized amorphous carbon.
To simulate experimental functionalization processes for creating diverse material structures.
To identify key descriptors correlating with carbon atom reactivity.

Main Methods:

Utilizing reactive molecular dynamics (MD) simulations with the DynReaxMas method.
Developing postprocessing algorithms to mimic experimental functionalization steps: curing, reactive site selection, and stabilization.
Employing probe molecules to identify reactive carbon sites and applying monovalent functional groups.

Main Results:

Successfully generated a database of amorphous carbon models with exohedral functional groups.
Demonstrated a protocol applicable to various functional groups beyond oxygen-bearing ones.
Classified reactive sites based on structural location and coordination, correlating them with functionalization tendency.

Conclusions:

The developed protocol provides accurate atomistic models of functionalized amorphous carbon.
This method aids in understanding and predicting the functionalization behavior of carbon materials.
The findings can guide the design of novel carbon-based materials with tailored properties.