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All Journal Jurnal Sains Materi Indonesia Physics Student Journal Rekayasa Mesin Natural B Jurnal Fisika : Fisika Sains dan Aplikasinya Makara Journal of Science Journal of Engineering and Technological Sciences
abdurrouf Abdurrouf
Jurusan Fisika Fakultas MIPA Universitas Brawijaya Malang
Aerospace Engineering Astronomy Automotive Engineering Chemical Engineering, Chemistry & Bioengineering Civil Engineering, Building, Construction & Architecture Earth & Planetary Sciences Electrical & Electronics Engineering Environmental Science Materials Science & Nanotechnology Mechanical Engineering Physics

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PROPERTIES OF HIGH-ORDER HARMONIC GENERATION SIGNALS FROM SWITCHED-OFF ALIGNED MOLECULES Abdurrouf, Abdurrouf
Makara Journal of Science Vol. 14, No. 2
Publisher : UI Scholars Hub

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Investigation of Reaction Dynamics of Methane Reforming on Nickel Clusters Using Molecular Dynamics Simulations Arifin, Rizal; Muzakki, Fikrun Najib; Winardi, Yoyok; Widaningrum, Ida; Zulkarnain, Zulkarnain; Abdurrouf, Abdurrouf; Johari, Norhasnidawani; Lee, Vannajan Sanghiran; Darminto, Darminto
Journal of Engineering and Technological Sciences Vol. 57 No. 1 (2025): Vol. 57 No. 1 (2025): February
Publisher : Directorate for Research and Community Services, Institut Teknologi Bandung

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.5614/j.eng.technol.sci.2025.57.1.5

Abstract

This study employed molecular dynamics simulations utilizing the ReaxFF force field to elucidate the mechanisms underlying methane decomposition and hydrogen generation on nickel clusters (Ni37, Ni55, and Ni80). The transformation of methane into valuable products, including carbon species and hydrogen molecules, is of considerable significance owing to the abundance of methane and its potential role as an atmospheric pollutant. The findings suggest that Ni37 clusters had the highest initial reactivity, although they deactivated swiftly; conversely, Ni55 and Ni80 exhibited more consistent reaction rates. The highest efficiency of hydrogen production per unit surface area was displayed by Ni55 clusters within 100,000 fs, demonstrating a balance between reactivity and stability. Methane dissociation on the Ni55 clusters occurred in multiple stages. Two distinct mechanisms for hydrogen formation were identified: simultaneous dissociation from methane and migration and the combination of hydrogen atoms on the cluster surface. Ni55 showed a substantially lower activation energy for methane dissociation at 0.5 eV than bulk nickel, suggesting a higher degree of reactivity. Conversely, the activation energy for hydrogen formation was 1.1 eV. These results highlight the potential of the Ni55 clusters as effective catalysts for hydrogen production and methane conversion
SIMULASI DINAMIKA MOLEKULER INTERAKSI HEMISELULOSA RUMPUT PAYUNG TERMODIFIKASI NON-THERMAL PLASMA DENGAN AIR Bukit, Minsyahril; Johannes, Albert Zicko; Pamungkas, Mauludi Ariesto; Santjojo, Dionysius Joseph Djoko Herry; Abdurrouf, Abdurrouf
Jurnal Fisika : Fisika Sains dan Aplikasinya Vol 11 No 1 (2026): Jurnal Fisika : Fisika Sains dan Aplikasinya
Publisher : Universitas Nusa Cendana

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35508/fisa.v11i1.27804

Abstract

Penelitian ini mengkaji secara komputasional pengaruh dosis perlakuan plasma dingin (non-thermal plasma/NTP) terhadap hidrofilisitas hemiselulosa dari rumput payung (Cyperus alternifolius) melalui simulasi dinamika molekuler (MD) sebagai fondasi ilmiah pengembangan mortar 3D Concrete Printing (3DCP) berserat alami. Delapan variasi dosis plasma (0–20 menit) disimulasikan menggunakan perangkat lunak LAMMPS dengan medan gaya OPLS-AA pada temperatur 300K dalam kotak periodik 46,83×51,73×31,37 Å yang mengandung 2.908 atom. Efek plasma dimodelkan melalui modifikasi sistematis muatan parsial atom permukaan serat. Energi interaksi hemiselulosa–air dianalisis pada fase produksi ekuilibrium dan dikonfirmasi melalui analisis Radial Distribution Function (RDF) untuk tiga pasangan atom kunci. Hasil menunjukkan energi interaksi meningkat signifikan dari −565,2 kcal/mol (pristine) hingga −986,0 kcal/mol pada dosis optimal 10 menit (+74,5%), dengan analisis RDF mengkonfirmasi peningkatan densitas ikatan hidrogen pada r ≈ 2,7–2,8 Å. Dosis di atas 10 menit menunjukkan fenomena over-treatment. Temuan ini menyediakan parameter energi permukaan kuantitatif sebagai dasar pemodelan multiskala (DEM-CFD) untuk optimasi desain nosel printer 3D berbasis mortar berserat alami termodifikasi plasma.
Co-Authors Ahmad Zarkasi Arif Agus P. Arifin, Rizal Azizah Azizah Bukit, Minsyahril Bunawas Bunawas D. J. Djoko Herry Santjojo D.J.D.H. Santjojo Darminto . Didik Rahadi Santoso Djoko H. Santjojo Eka Rahmawati Fadli Robiandi Gancang Saroja Gianita Anastasia Salamena Ida Widaningrum, Ida Istiroyah Istiroyah J.M. Windajanti Johannes, Albert Zicko Johari, Norhasnidawani Lalu A Didik Lee, Vannajan Sanghiran Masruroh Masruroh Mauludi Ariesto Pamungkas Muzakki, Fikrun Najib Setyawan P. Sakti Sugeng Rianto Susi Rahayu Unggul P. Juswono Winardi, Yoyok Winarto Winarto Windajanti, Josephine Maria Zulkarnain, Zulkarnain