Simple molecular dynamics simulation of hydrogen adsorption on ZSM 5, graphite nanofiber, graphene oxide framework, and reduced graphene oxide

Jaka Fajar Fatriansyah, Donanta Dhaneswara, Iping Suhariadi, Muhammad Ihsan Widyantoro, Billy Adhitya Ramadhan, Muhammad Zaky Rahmatullah, Rahman Hadi

Research output: Contribution to journalArticlepeer-review

Abstract

The search for the most efficient materials that can store hydrogen has been challenged by various impediments in experimental studies, such as cost and complexity. Simulation study offers an easy method to overcome this challenge, but primarily requires powerful computing resources. In this paper, a simple MD simulation using a Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) was developed to calculate the hydrogen uptake in ZSM5, Graphite Nanofiber, Graphene Oxide Framework, and reduced Graphene Oxide. The method offered a more affordable computational method and relatively straightforward approaches while maintaining a high degree of accuracy and efficiency. The comparisons between simulation and experimental results were also presented. Based on our simulation, the calculations generally agreed with the results of experiments conducted for all the materials.

Original languageEnglish
Article numbere08528
JournalHeliyon
Volume7
Issue number12
DOIs
Publication statusPublished - Dec 2021

Keywords

  • Graphene oxide framework
  • Graphite nanofiber
  • Hydrogen uptake
  • Largescale atomic/molecular massively parallel simulator
  • Molecular dynamics
  • Reduced graphene oxide
  • ZSM5

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