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Studi Komputasi Daidzein, Galangin, Genistein, Naringenin sebagai Inhibitor Korosi Besi dengan Metode DFT dan Membandingkannya dengan Luteolin Yeni Stiadi; Muhammad Ilham; Emriadi
Jurnal Kimia Unand Vol. 11 No. 1 (2022): May 2022
Publisher : Departemen Kimia Universitas Andalas

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.25077/jku.11.1.12-18.2022

Abstract

Corrosion inhibitors of daidzein, galangin, genistein, naringenin and luteolin compounds have been studied using the Density Functional Theory (DFT) method with the basis set B3LYP/6-31G using the Gaussian program. To prevent corrosion, organic inhibitors are needed which are safe for the environment. Therefore, researchers are looking for other organic inhibitors that have the potential to prevent corrosion. The calculated quantum chemical parameters are EHOMO, ELUMO, gap energy (∆E), ionization potential (I), electron affinity (A), electronegativity (X), hardness (ɳ), softness (σ), electrophilicity (ω), nucleophilicity (ε), mulliken charge density, back-donation energy (Eb-d), electron transfer (∆N), adsorption energy (Eads), and bond energy (Ebinding). Theoretical calculations show that naringenin is a good inhibitor compared to other compounds so that it can be used as an alternative organic inhibitor to replace luteolin. In this research, naringenin is a compound that has the potential as an inhibitor as seen from the structure and parameter calculations that have been carried out, so that naringenin can be used as an organic inhibitor to replace luteolin. The theoretical order of increasing inhibition is naringenin > genistein > galangin > daidzein. This theoretical study will greatly contribute to the experimental research of organic inhibitors because the theoretical increase in inhibition is already known.
CHARACTERISTICS OF RICE HUSKS AND SILICA CONTENT FROM SEVERAL SUPERIOR VARIETIES IN WEST SUMATRA Ruri Wijayanti; Anwar Kasim; Emriadi; Nalwida Rozen
JURNAL KATALISATOR Vol. 9 No. 2 (2024): Jurnal Katalisator Volume 9 No.2, Oktober 2024
Publisher : LLDIKTI X Sumbar, Riau, Jambi, Kepri

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62769/katalisator.v9i2.3131

Abstract

The processing of rice husk to obtain silica ash has been carried out and then from the results of the silica preparation, the actual silica content was determined. The purpose of this study is to determine the varieties that contain the highest silica from the existing superior varieties. The research method carried out is the experimental method. Sampling of rice husks from six superior rice varieties in West Sumatra was taken from several areas in Regency / City West Sumatra which has superior rice varieties. There are three stages carried out in this study. The first stage was the preparation of the husk for analysis by giving preliminary treatment, the second stage was processing the husk into silica ash and the third stage was determining the silica content of silica ash. The results showed that the superior rice variety with the highest silica content was the IR-42 variety at 95.759%, and the lowest silica content was the Junjuang variety at 93.27%. Meanwhile, based on the silica ash yield obtained, the superior rice variety that has the highest silica ash yield is the Bujang marantau variety which is 8.3%, while the lowest yield is found in the anak daro variety which is 5.5%. Then the variety that has the lowest specific surface area of silica ash is the junjuang variety and the highest is the Kuriak Kusuik variety which is 258.499 m2 /g. Keywords: Rice husk; silica; West Sumatra; high yielding varieties.
Computational Analysis of Iron Corrosion Inhibition by Compounds in Rimbang Leaf Extract (Solanum torvum) Using the DFT Method Jufri, Qory Sidwa; Emriadi; Imelda
EKSAKTA: Berkala Ilmiah Bidang MIPA Vol. 25 No. 04 (2024): Eksakta : Berkala Ilmiah Bidang MIPA (E-ISSN : 2549-7464)
Publisher : Faculty of Mathematics and Natural Sciences (FMIPA), Universitas Negeri Padang, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24036/eksakta/vol25-iss04/548

Abstract

Iron is one of the most widely used metals in industry. This study was conducted on the performance of inhibitor compounds in rimbang leaf extract against iron corrosion based on several theoretical approaches. The method used is Density Functional Theory (DFT) with the basis set B3LYP/6-31G. The parameters obtained from the optimization results are EHOMO, ELUMO, dipole moment, and total energy so quantum chemical parameters were obtained in the form gap energy (ΔE), electronegativity (χ), ionization potential (I), electron affinity (A), hardness (η), softness (σ), electrophilicity (ω) and nucleophilicity (ε), adsorption energy and bond energy. The calculation results showed that fisetin, alpha tocopherol-beta-d-mannoside and benzene,1-(bromomethyl)-3-nitro- were the most effective inhibitor molecules compared to other compounds. The interaction of inhibitors with Fe (110) crystals seen from the adsorption energy (Eads) and binding energy (Ebinding) shows that among the three best compounds contained in the rimbang extract alpha tocopherol-beta-d-mannoside has the lowest bond energy of -200.13 kJ/mol and the Inh-Fe bond length value is 1.84 Å. The bond energy and bond length values show that the interaction between the inhibitor and the Fe molecule is a chemical interaction.
Synergistic Effect of Cinnamon (Cinnamomum burmannii) Leaves Extract and Potassium Iodide on Mild Steel in HCl Rohil; Stiadi, Yeni; Emriadi
Chempublish Journal Vol. 9 No. 1 (2025): Chempublish Journal
Publisher : Department of Chemistry, Faculty of Science and Technology Universitas Jambi

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22437/chp.v9i1.42334

Abstract

The synergistic impact of potassium iodide with cinnamon leaf extract (CLE) on hindering gentle steel corrosion in a HCl arrangement was examined utilizing weight loss measurement, UV-Vis spectroscopy, and X-ray diffraction (XRD) analysis. At an inhibitor concentration of 10 g/L CLE coupled with 0.04 g/L potassium iodide, the inhibition efficiency increased from 92.8% to 97.06% as the temperature and concentration increased. The Langmuir adsorption isotherm was followed by the inhibitor's adsorption on the mild steel surface. The synergistic interaction between CLE and potassium iodide was validated when the synergistic parameter (S) was greater than 1. The inhibitor components and the steel surface formed a coordination complex, according to UV-Vis analysis. When CLE was present, a defensive layer formed on the mild steel surface that prevented the corrosive medium from interacting with the metal, as confirmed by XRD analysis. These results imply that potassium iodide and CLE may be useful and sustainable corrosion inhibitors for mild steel in acidic environments