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
Affiliations
Jaka Fajar Fatriansyah
Department of Metallurgical and Materials Engineering, Faculty of Engineering, Universitas Indonesia, Jawa Barat, 16424, Depok, Indonesia; Corresponding author.
Donanta Dhaneswara
Department of Metallurgical and Materials Engineering, Faculty of Engineering, Universitas Indonesia, Jawa Barat, 16424, Depok, Indonesia; Corresponding author.
Iping Suhariadi
Department of Industrial Engineering, Faculty of Engineering, Bina Nusantara University, 11480, Jakarta, Indonesia; Corresponding author.
Muhammad Ihsan Widyantoro
Department of Metallurgical and Materials Engineering, Faculty of Engineering, Universitas Indonesia, Jawa Barat, 16424, Depok, Indonesia
Billy Adhitya Ramadhan
Department of Metallurgical and Materials Engineering, Faculty of Engineering, Universitas Indonesia, Jawa Barat, 16424, Depok, Indonesia
Muhammad Zaky Rahmatullah
Department of Metallurgical and Materials Engineering, Faculty of Engineering, Universitas Indonesia, Jawa Barat, 16424, Depok, Indonesia
Rahman Hadi
Department of Metallurgical and Materials Engineering, Faculty of Engineering, Universitas Indonesia, Jawa Barat, 16424, Depok, Indonesia
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.
