Prediksi Performa Membran Polifenilen Sulfida Sulfon (PPSS) untuk pemisahan Gas CO2/CH4 menggunakan Simulasi Dinamika Molekuler

Junaidi, Afdhal (2023) Prediksi Performa Membran Polifenilen Sulfida Sulfon (PPSS) untuk pemisahan Gas CO2/CH4 menggunakan Simulasi Dinamika Molekuler. Masters thesis, Institut Teknologi Sepuluh Nopember.

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Abstract

Membran baru polifenilen sulfida sulfon (PPSS) diusulkan untuk pemisahan gas karbon dioksida (CO2) dan metana (CH4). Pemilihan membran ini didasari oleh performa tinggi membran berbasis polisulfida untuk pemisahan gas. Selain itu, dengan adanya gugus sulfur, oksigen dan cincin aromatik dari struktur PPSS diprediksikan akan meningkatkan performa pemisahannya. Pendekatan teoritis melalui simulasi komputasi dengan dinamika molekuler (MD) dan dilanjutkan dengan grand canonical Monte Carlo (GCMC) dapat digunakan untuk merancang material baru seperti PPSS dan mengevaluasi performa pemisahan gas. Metode simulasi MD dan GCMC pada penelitian ini menggunakan perangkat lunak Material Studio 2020 (MS). Bersamaan dengan membran PPSS, membran polisulfon (PSf) yang telah banyak digunakan dalam aplikasi pemisahan gas juga disimulasikan sebagai pembanding untuk menentukan pengaruh dari gugus sulfida pada PPSS. Berdasarkan hasil simulasi komputasi, gugus sulfida pada membran PPSS mampu meningkatkan solubilitas membran terhadap CO2 sebesar 48,64% dibandingkan dengan membran PSf. Hasil ini menyebabkan performa pemisahan gas membran PPSS lebih baik dengan hasil selektivitas 24,10 dan selektivitas membran PSf 17,17
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A novel polyphenylene sulfide sulfone (PPSS) membrane is being developed to separate carbon dioxide (CO2) and methane (CH4) gases. The choice of this membrane was based on the high performance of polysulfide for gas separation. Furthermore, it is hypothesized that the presence of sulfur groups, oxygen, and aromatic rings in the PPSS structure would enhance separation performance. Theoretical approaches through computational simulations using molecular dynamics (MD) and the grand canonical Monte Carlo (GCMC) can be used to design new materials such as PPSS and evaluate gas separation performance. The MD and GCMC simulation methods in this study utilize the Material Studio 2020 (MS) software. Along with PPSS, polysulfone (PSf) membranes, which have been widely used in gas separation applications, were also simulated as a comparison to determine the effect of sulfur groups on PPSS. Based on computational simulation results, the sulfide groups in the PPSS membrane can increase the solubility of the membrane to CO2 by 48.64% compared to the PSf membrane. These results lead to better gas separation performance of the PPSS membrane with a selectivity of 24.10 and a selectivity of the PSf membrane of 17.17

Item Type:	Thesis (Masters)
Uncontrolled Keywords:	Polifenilen sulfida sulfon (PPSS), Dinamika Molekuler, Grand Canonical Monte Carlo, Pemisahan Gas CO2/CH4 Polyphenylene sulfide sulfone (PPSS), Molecular Dynamics, Grand Canonical Monte Carlo, CO2 /CH4 Separation.
Subjects:	Q Science > QD Chemistry
Divisions:	Faculty of Science and Data Analytics (SCIENTICS) > Chemistry > 47101-(S2) Master Thesis
Depositing User:	Afdhal Junaidi
Date Deposited:	16 Feb 2023 01:38
Last Modified:	16 Feb 2023 01:38
URI:	http://repository.its.ac.id/id/eprint/97305

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