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All Journal Jurnal Fisika Unand CHEMPUBLISH JOURNAL Eksakta : Berkala Ilmiah Bidang MIPA Jurnal Katalisator Jurnal Kimia Unand
Emriadi
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Agriculture, Biological Sciences & Forestry Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Earth & Planetary Sciences Electrical & Electronics Engineering Energy Engineering Environmental Science Materials Science & Nanotechnology Mathematics Mechanical Engineering Physics

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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
THEORETICAL ANALYSIS OF BINAHONG LEAF EXTRACT AS CORROSION INHIBITOR USING THE DFT METHOD Putri, Yunike; Emriadi; Imelda
JURNAL KATALISATOR Vol. 9 No. 1 (2024): Jurnal Katalisator Volume 9 No.1, April 2024
Publisher : LLDIKTI X Sumbar, Riau, Jambi, Kepri

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62769/katalisator.v9i1.2858

Abstract

Binahong leaf extract has been experimentally tested containing several compounds that are effective used as corrosion inhibitors. Further computational chemical research was conducted to determine the interaction of the compounds contents, including vitexin, ursolic acid and p-coumaric acid with the iron using the Density Functional Theory (DFT) method based on B3LYP/6-31G. Quantum chemical parameters from optimization results include EHOMO, ELUMO, dipole moment, energy gap (ΔE), electronegativity (χ), ionization potential (I), electron affinity (A), hardness (η), softness (σ), electrophilicity (ω) and nucleophilicity (ε). The interaction strength parameters of the inhibitor with Fe atom, namely charge transfer (ΔN), interaction energy (Δψ) dan back-donation energy (ΔEb-d), indicate that ursolic acid is the best inhibitor molecule. The interaction of inhibitor with Fe (100) seen from the energy of adsorption (Eads) and the bonding energy (Ebinding) suggests that among the three main contents of plant leaf extract, ursolic acid has the highest value of 111.92 kJ/mol with a bond length value of Inh-Fe of 1.91 Å. Binding length data and binding energy indicate that the interaction that occurs is a chemical interaction.
STUDYING α-TERPINENE, β-CARYOPHILLENE, α-ELEMENE AND α-HUMULENE COMPOUNDS AS CORROSION INHIBITORS USING THE DENSITY FUNCTIONAL THEORY (DFT) METHOD Triranti, Bunga Mainur; Emriadi; Adlis Santoni
JURNAL KATALISATOR Vol. 9 No. 1 (2024): Jurnal Katalisator Volume 9 No.1, April 2024
Publisher : LLDIKTI X Sumbar, Riau, Jambi, Kepri

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62769/katalisator.v9i1.2933

Abstract

The compounds α-Terpinene, β-Caryophillene, α-Elemene and α-Humulene are the main components of Toona sinensis leaf essential oil and have the highest % area from the research results of Toona sinensis leaf essential oil components. This research uses the Gaussian 16W program package with the Density Functional Theory (DFT) calculation method and the B3LYP/6-31G database which produces the optimal structure of the inhibitor molecule, the Highest Occupied Molecular Orbital (HOMO) contour, the Lowest Unoccupied Molecular Orbital (LUMO) contour, EHOMO, ELUMO and mulliken charge density. The inhibitor molecules analyzed were the compounds α-Terpinene, β-Charyophillene, α-Elemene and α-Humulene. Analysis of the reactivity of inhibitor molecules was carried out in the gas phase and with water as a solvent medium. Calculation of quantum chemical parameter values in the form of bandgap (∆E), electronegativity (χ), ionization potential (I), hardness (ɳ), softness (σ), electrophilicity (ω), nucleophilicity (ε), charge transfer (∆N), interaction energy (∆ѱ), back donation energy (∆Eb-d). Based on the parameter results obtained, the best compound with potential as a corrosion inhibitor is α-Terpinen. Data on bond energy, Gibbs free energy (ΔG) and entropy (ΔS), bond length and bond angle were used to determine the interaction of α-Terpinene with Fe. The interaction that occurs is a chemical interaction because the ΔG value obtained is small from -40 kJ/mol, namely -201.142 kJ/mol.
COMPUTATIONAL STUDY OF ANTIOXIDANT, TOXICITY, DRUG SCORING AND MOLECULAR DOCKING OF THE STRUCTURE OF CATECINS Anggriany, Martania; Adlis Santoni; Emriadi; Imelda
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.v9i2.3049

Abstract

Chronic disorders such as cancer can be caused by an imbalance in free radical production with antioxidant defenses in the body. This research aims to obtain the best compounds as future drug candidates. The potential of catechin compounds and their derivatives as cancer drug candidates has been studied through antioxidant properties, toxicity, drug scores and molecular docking. In this research, antioxidant activity was studied using the DFT (Density Functional Theory)/B3LYP/3-31G method in the gas phase. Toxicity and drug scores were analyzed using OSIRIS Property Explorer software. Analysis of the interaction of catechin and modified catechin compounds with 5KYK cell protein using MOE (Molecular Operating Environment) software. The research results show that the antioxidant properties are well explained through the antioxidant reaction mechanism which occurs more easily in the Single Electron Transfer – Proton Transfer (SET – PT) mechanism. The total energy produced by IP (Ionization Potential) + PDE (Proton Dissociation Enthalphy) is smaller. Catechin compounds and their derivatives are not toxic (no risk) for gene mutations, tumors, irritation and reproduction. Catechin compounds and modified catechins (1-5) have a drug score value of (0.453-0.871). It is estimated that catechin compounds and their derivatives can be used as potential antioxidants without side effects on biological systems. From the pharmacophore study, it was found that the compound that had the best interaction with the 5KYK receptor was compound 1.
Sifat Adsorptif dan Termodinamika Ekstrak Lignin dari Pelepah Nipah (Nypa fruticans Wurmb) untuk Korosi Baja Lunak dalam Medium HCl Sartika, Hilda; Emriadi; Stiadi, Yeni; Suryati, Suryati
Jurnal Fisika Unand Vol 13 No 6 (2024)
Publisher : Universitas Andalas

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.25077/jfu.13.6.784-791.2024

Abstract

Research on the adsorptive and thermodynamic properties of lignin extract from Nipah fronds (Nypa fruticans Wurmb) for mild steel corrosion in hydrochloric acid medium has been conducted. The inhibititon effect of lignin extract from Nipah (Nypa fruticans Wurmb) fronds (LENF) on the corrosion of mild steel in HCl solution was studied by weight loss and optical microscopy methods. The results show that LENF was a good inhibitor in 1.0 M HCl, and the inhibition efficiency increases with increasing concentration of the extract and temperature. Inhibitive effect was afforded by the adsorption of the extract on the steel surface, which was found to accord with Langmuir adsorption isotherm. Adsorption and activation parameters such as activation energy (Ea), enthalpy (∆Η), free Gibbs energy (∆G), and entropy (∆S) were evaluated on the corrosion and inhibition process.
Perlindungan Baja Ringan Dalam Medium Asam Klorida Menggunakan Ekstrak Daun Sungkai (Peronema canescens Jack) Stiadi, Yeni; Emriadi; Rahmayeni; Yolanda, Putri; Della Rosalynna S.
Jurnal Kimia Unand Vol. 13 No. 1 (2024): May 2024
Publisher : Departemen Kimia Universitas Andalas

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.25077/jku.13.1.22-30.2024

Abstract

Corrosion inhibition of mild steel in 1 M hydrochloric acid (HCl) by leaves extract of sungkai (Peronema canescens Jack) was studied by weight loss method, Fourier Transform Infra-Red (FTIR), spectroscopy UV-Vis, and optical microscopy. The corrosion rate of mild steel increase with the increase of temperature and decrease with the increase of concentration from leaves extract of sungkai in medium. The weight loss method shows that the inhibition efficiency increased with concentration and increases with temperature increase. The highest inhibition efficiency was 90.70% with the addition of 10 g/L extracts at 60ºC. The adsorption of the inhibitor on the surface of mild steel follows the Langmuir adsorption isotherm because it forms a monolayer. Analysis of FTIR and UV-vis spectroscopy showed an interaction between leaves extract of sungkai and mild steel surface. Optical microscopy analysis revealed differences in the surface of mild steel immersed in 1 M HCl medium with and without the addition of extract.  
Electrocoagulation of Rhodamine B Dye Using Zinc Electrodes Refinel; Sari, Berliana Mayang; Emriadi
Jurnal Kimia Unand Vol. 14 No. 2 (2025): November 2025
Publisher : Departemen Kimia Universitas Andalas

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.25077/jku.14.2.32-35.2025

Abstract

The textile wastewater containing Rhodamine B is difficult to degrade naturally and poses serious environmental threats. This study evaluated the effectiveness of electrocoagulation using zinc electrodes for Rhodamine B removal. Variables analyzed were concentration, pH, time, voltage, and electrode distance. Removal efficiency was measured using UV-Vis spectrophotometry at λ 545 nm, while FTIR characterization confirmed molecular changes. The optimum condition was obtained at 75 min, pH 6, 5 V, and 1 cm electrode distance, resulting in 98.68 % removal efficiency. FTIR spectra supported the successful removal of Rhodamine B. This demonstrates that electrocoagulation with zinc electrodes is an effective and eco-friendly method for textile wastewater treatment.
Co-Authors Adlis Santoni Anggriany, Martania Anwar Kasim Della Rosalynna S. Imelda Jufri, Qory Sidwa MUHAMMAD ILHAM Nalwida Rozen Putri, Yunike Rahmayeni Refinel Rohil Ruri Wijayanti Sari, Berliana Mayang Sartika, Hilda Suryati Suryati Triranti, Bunga Mainur Yeni Stiadi YOLANDA, PUTRI