Rokhiyah, Urnik (2020) Simulasi Dinamika Molekuler Pembentukan Misel Lesitin-Kurkumin. Sarjana thesis, Universitas Brawijaya.
Abstract
Lesitin merupakan salah satu surfaktan dalam sistem nanoemulsi kurkumin berbasis minyak kedelai. Sebagai molekul surfaktan, lesitin dapat menata diri secara spontan membentuk misel. Untuk mengetahui peran lesitin dalam misel pada sistem nanoemulsi kurkumin pada tingkat molekuler, maka dilakukan simulasi dinamika molekuler pembentukan misel lesitin-kurkumin dalam air. Bentuk misel dikarakterisasi menggunakan Eccentricity dan Rod-like. Morfologi misel diprediksi menggunakan fungsi distribusi radial dari pusat massa misel. Ukuran misel diestimasi menggunakan radius efektif misel. Dinamika molekul lesitin dan kurkumin dianalisis menggunakan koefisien difusi masing-masing molekul. Kestabilan struktur misel pada temperatur 277-310 K diamati melalui energi potensial interaksi antara molekul lesitin dan kurkumin dalam misel dan nilai eccentricity sepanjang waktu simulasi ketika sistem telah mencapai kesetimbangan. Hasil simulasi menunjukkan bahwa misel lesitinkurkumin memiliki bentuk bola hingga batas perbandingan Nlesitin:Nkurkumin = 75:5 dan 1:1 dan bentuk batang apabila titik kedua KKM (Konsentrasi Kritis Misel) telah tercapai. Molekul kurkumin terenkapsulasi di antara gugus hidrofilik-hidrofobik molekul lesitin. Molekul lesitin dan kurkumin cenderung tidak bergerak dalam misel. Misel lesitin-kurkumin memiliki radius efektif sebesar 2.2-3.1 nm pada komposisi yang diselidiki dan stabil pada rentang temperatur 277-310 K
English Abstract
Lecithin is one of the surfactants in the curcumin nanoemulsion system based on soybean oil. As a surfactant molecule, lecithin can self-assemble spontaneously to form micelle. To understand the role of lecithin in the curcumin nanoemulsion system in molecular level, molecular dynamics simulation were performed on lecithin-curcumin system in aqueous solution. The micelle shape was characterized using eccentricity and rod-like. The morphology of micelle was predicted using the radial distribution function from the center of micelle mass. The micelle size was estimated using the effective radius of micelle. The dynamics of lecithin and curcumin molecules were analyzed using diffusion coefficient of each molecule. The stability of micelle structure at 277-310 K was observed through the potential energy of interaction between the lecithin and curcumin molecules in micelle and the value of eccentricity as a function of simulation time in equilibrium condition. The results show that lecithin-curcumin micelle have a spherical shape until limit ratio of Nlecithin:Ncurcumin = 75:5 and 1:1 and a rod shape while the second CMC (Critical Micelle Concentration) point has been achieved. The curcumin molecules can be encapsulated between the hydrophilichydrophobic groups of the lecithin molecules. The lecithin and curcumin molecules tend not to move in micelle. Lecithin-curcumin micelle have effective radius of 2.2-3.1 nm in the composition that were investigated and were stable at 277-310 K.
Other obstract
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| Item Type: | Thesis (Sarjana) |
|---|---|
| Identification Number: | 0520090315 |
| Uncontrolled Keywords: | Simulasi Dinamika Molekuler, Misel, Lesitin, Kurkumin |
| Subjects: | 500 Natural sciences and mathematics > 539 Modern physics > 539.6 Molecular physics |
| Divisions: | Fakultas Matematika dan Ilmu Pengetahuan Alam > Kimia |
| Depositing User: | ismanto |
| Date Deposited: | 24 Feb 2021 07:36 |
| Last Modified: | 26 Jul 2022 07:41 |
| URI: | http://repository.ub.ac.id/id/eprint/183619 |
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Text (DALAM MASA EMBARGO)
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