Second-generation kernel for characterization of carbonaceous material by adsorption

作者：Lucena Sebastiao M P^*; Oliveira Jose C A; Goncalves Daniel V; Silvino Pedro F G

来源：Carbon, 2017, 119: 378-385.

DOI：10.1016/j.carbon.2017.04.061

• Adsorption
• Activated carbon
• Characterization
• Molecular simulation
• Monte Carlo

A complete Monte Carlo heterogeneous kernel of N-2 adsorption isotherms for activated carbon characterization was developed based on experimental insights from the carbon oxidative etching mechanism. The local isotherms of the kernel were split into four degrees of etching. With this new kernel, we analyzed microstructure evolution with burn-off and surface discrimination, two important carbon characterization problems. New atomic-level information of the development of porosity as the microstructure evolves with burn-off was obtained. This same kernel can differentiate between graphitized and non-graphitized surfaces, a promising new feature of such a kernel, creating an opportunity to apply adsorption as a large-scale method for the characterization of high-end graphene devices. The study also highlights that for both tested applications (microstructure evolution and surface discrimination), a heterogeneous multikernel, as opposed to the standard single kernel available in commercial equipment, is essential to improve characterization.

• 出版日期2017-8