TY - JOUR
T1 - Simple molecular dynamics simulation of hydrogen adsorption on ZSM 5, graphite nanofiber, graphene oxide framework, and reduced graphene oxide
AU - Fatriansyah, Jaka Fajar
AU - Dhaneswara, Donanta
AU - Suhariadi, Iping
AU - Widyantoro, Muhammad Ihsan
AU - Ramadhan, Billy Adhitya
AU - Rahmatullah, Muhammad Zaky
AU - Hadi, Rahman
N1 - Funding Information:
This work was supported by Publikasi Terindeks Internasional (PUTI Q2 2020) Universitas Indonesia Grant ( NKB1681/UN2.RST/HKP.05.00/2020 ).
Publisher Copyright:
© 2021 The Author(s)
PY - 2021/12
Y1 - 2021/12
N2 - 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.
AB - 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.
KW - Graphene oxide framework
KW - Graphite nanofiber
KW - Hydrogen uptake
KW - Largescale atomic/molecular massively parallel simulator
KW - Molecular dynamics
KW - Reduced graphene oxide
KW - ZSM5
UR - http://www.scopus.com/inward/record.url?scp=85120881872&partnerID=8YFLogxK
U2 - 10.1016/j.heliyon.2021.e08528
DO - 10.1016/j.heliyon.2021.e08528
M3 - Article
AN - SCOPUS:85120881872
SN - 2405-8440
VL - 7
JO - Heliyon
JF - Heliyon
IS - 12
M1 - e08528
ER -