ANALISIS DFT (Density Functional Theory) DAN SIMULASI MOLECULAR DYNAMIC SENYAWA TURUNAN ASAM GALAT SEBAGAI INHIBITOR KOROSI

Bulan, Catherine Putri (2025) ANALISIS DFT (Density Functional Theory) DAN SIMULASI MOLECULAR DYNAMIC SENYAWA TURUNAN ASAM GALAT SEBAGAI INHIBITOR KOROSI. S1 thesis, UNIVERSITAS JAMBI.

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Abstract

Korosi merupakan salah satu proses perusakan material khususnya logam, akibat terjadinya reaksi antara logam tersebut dengan lingkungan di sekitarnya. Korosi merupakan peristiwa yang tidak dapat dihindari, namun proses terjadinya korosi dapat dikendalikan atau dihambat. Penghambatan laju korosi dapat dilakukan dengan berbagai cara seperti proteksi katodik, proteksi anodik, pelapisan (coating), dan penambahan inhibitor. Kemampuan suatu senyawa sebagai inhibitor korosi dapat diuji melalui metode eksperimen maupun komputasi. Senyawa turunan asam galat yaitu 3,4,5-trimetoksi feniletil galat memiliki potensi sebagai inhibitor korosi berdasarkan perhitungan kimia kuantum. Metode yang digunakan pada penelitian ini yaitu metode Density Functional Theory (DFT) dan Simulasi Molecular Dynamic. Hasil penelitian menunjukkan bahwa struktur turunan asam galat yaitu 3,4,5-trimetoksi feniletil galat miliki kemampuan inhibisi korosi terbaik dibandingkan turunan asam galat lainnya padapenelitian ini. Hal tersebut di perkuat dengan hasil analisis muatan mulliken yang menunjukkan bahwa senyawa 3,4,5-trimetoksi feniletil galat memiliki lebih banyak situs aktif pendonor elektron yang memungkinkan untuk berikatan dengan permukaan logam. Berdasarkan parameter kimia kuantum yang dihasilkan nilai energi ionisasi (I), afinitas elektron (A), energi celah ( E), hardness ( ), softness ( ), elektronegatifitas (X), elektrofilitas ( ) dan transfer elektron ( N) menunjukkan bahwa senyawa tersebut memiliki reaktivitas yang tinggi sehingga mudah membentuk ikatan dengan permukaan logam. Berdasarkan hasil simulasi molecular dynamic, diperoleh Eint senyawa 3,4,5-trimetoksi feniletil galat yaitu 686,08 kj/mol dan Ebinding 686,08 kj/mol yang menunjukkan bahwa proses adsorpsi terjadi secara spontan dan molekul lebih mudah teradsorpsi pada permukaan logam Fe (110). Corrosion is a process of material destruction, especially metal, due to the reaction between the metal and its surrounding environment. Corrosion is an event that cannot be avoided, but the corrosion process can be controlled or inhibited. Inhibition of the corrosion rate can be done in various ways such as cathodic protection, anodic protection, coating (coating), and the addition of inhibitors. The ability of a compound as a corrosion inhibitor can be tested through experimental and computational methods. The gallic acid derivative compound, namely 3,4,5 methoxy phenylethyl gallate, has the potential as a corrosion inhibitor based on quantum chemical calculations. The method used in this study is the Density Functional Theory (DFT) and Simulation Molecular Dynamics. The results of the study showed that the structure of the gallic acid derivative is 3,4,5-trimethoxy Phenylethyl gallate has the best corrosion inhibition ability compared to other gallic acid derivatives in this study. This is reinforced by the results of the mulliken charge analysis which shows that the compound 3,4,5 trimethoxy phenylethyl gallate has more active sites that allow it to bind to the metal surface. Based on the quantum chemical parameters produced, the values of ionization energy (I), electron affinity (A), gap energy (E), hardness ( ), softness( ), electronegativity (X), electrophilicity ( ) and electron transfer ( N) indicate that the compound has high reactivity so that it easily forms bonds with metal surfaces. Based on the simulation resultsmolecular dynamics, obtainedEintcompound3,4,5-trimethoxy phenylethyl gallate is -686,08 kJ/mol and Ebinding 686,08 kJ/mol which shows that the adsorption process occurs spontaneously and the molecules are more easily adsorbed on the Fe (110) metal surface.

Type:	Thesis (S1)
Uncontrolled Keywords:	Corrosion Inhibitors, DFT, Molecular Dynamic Simulation, Gallic acid Derivatites
Subjects:	L Education > L Education (General)
Divisions:	Fakultas Sains dan Teknologi > Kimia
Depositing User:	BULAN
Date Deposited:	01 Jul 2025 03:57
Last Modified:	01 Jul 2025 03:57
URI:	https://repository.unja.ac.id/id/eprint/80755

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