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The Study of Stability and Structure of the Interaction Between β-Carotene Compounds with Methanol, Ethanol, Acetone, Chloroform, Carbon Tetrachloride, Cyclohexane, and N-Hexane using the Hartree-Fock and the Density Functional Theory Method

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Journal of Physics: Conference Series 2021年第1期1819卷

作者： Asep Wahyu Nugraha Zainuddin Muchtar Iis Siti Jahro Ani Sutiani Haqqi Annazili Nasution Atthar Luqman Ivansyah Chemistry Department Faculty of Mathematics and Natural Sciences Universitas Negeri Medan Willem Iskandar V Medan Estate Medan 20222 Master Program in Computational Science Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Ganesha 10 Bandung 40132 Analytical Chemistry Division Department of Chemistry Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Ganesha 10 Bandung 40132

The purpose of this study was to determine the stability and structure on the interaction between β-carotene compounds with methanol, ethanol, acetone, chloroform, carbon tetrachloride, cyclohexane, and n-hexane compounds. This research is a molecular modeling using computational chemistry calculations with the function/basis set RHF/3-21G and B3LYP/3-21G. The computational chemistry calculations used Gaussian 09 Revision D 01 and visualization used the Jmol and Avogadro software. The data obtained from computational chemistry calculations with the function/basis set RHF/3-21G on the interaction between β-carotene -methanol compounds are ΔE = -11.899 kJ / mol, β-carotene -ethanol ΔE = -12.256 kJ/mol, β-carotene -acetone ΔE = -9.276 kJ/mol, β-carotene -chloroform ΔE = 5.262 kJ/mol, β-carotene -carbon tetrachloride ΔE = 3.747 kJ/mol, β-carotene-cyclohexane ΔE = 2.691 kJ/mol, β-carotene-n-hexane ΔE = 6.453 kJ/mol. The data obtained with the function/basis set B3LYP/3-21G on the interaction between β-carotene-methanol compounds are ΔE = -24.588 kJ/mol, β-carotene -ethanol ΔE = -25.123 kJ/mol, β-carotene -acetone ΔE = -18.140 kJ/mol, β-carotene -chloroform ΔE = 2.255kJ/mol, β-carotene -carbon tetrachloride ΔE = -1.187 kJ/mol, β-carotene-cyclohexane ΔE = -0.801 kJ/mol, β-carotene -hexane ΔE = -0.412 kJ/mol. Based on the analysis of thermodynamic data from computational chemistry calculations with the function / basis set UHF/3-21G and B3LYP/3-21G, it was found that β-carotene-ethanol and β-carotene-methanol mixtures had very stable mixtures.

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Traffic flow simulation using agent-based model: A case of single lane with multiple traffic lights and input-output node

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Journal of Physics: Conference Series 2019年第1期1245卷

作者： S Viridi M Dwitasari M Takaendengan KN Sari US Pasaribu Department of Physics Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jalan Ganesha 10 Bandung 40132 Indonesia Master Program in Computational Science Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jalan Ganesha 10 Bandung 40132 Indonesia Departement of Mathematics Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jalan Ganesha 10 Bandung 40132 Indonesia

Vehicle is modeled as a point, which is moving along a closed trajectory. A small amount of time is defined as the time step, the smallest time difference, so that any time measurement is simply multiple of this value. Lowest positive velocity (but greater than zero) is where in the time step a vehicle advances its position for only a spatial step. Higher velocities and also the negative ones can be constructed from this value. Only a single lane is investigated in this work, where a vehicle must wait until there is an empy space in front of it before it can move forward. As pertubation several traffice lights are also installed in the trajectory. Number of vehicles stop at a stoplight or N stop is observed.

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computational study to determine redox potential of nitroxide radical and their derivatives compounds along with their analysis as redox-coupe in dye sensitized solar cell’s (DSSC)

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AIP Conference Proceedings 2018年第1期2049卷

作者： Zahra R. Puteri Yuly Kusumawati Athar L. Ivansyah Muhamad A. Martoprawiro 1Chemistry Department Faculty of Natural Sciences Institut Tehnologi Sepuluh Nopember (ITS) ITS Campus Sukolilo Surabaya East Java 60111 Indonesia 2Master Program in Computational Science Faculty of Mathematics and Natural Science Institut Tehnologi Bandung (ITB) Jl. Ganesha 10 Bandung West Java 401232 Indonesia 3Department Chemistry Faculty of Mathematics and Natural Science Institut Tehnologi Bandung Jl. Ganesha 10 Bandung West Java 401232 Indonesia

The determination of redox potential (E°) was performed by computational study with variation of correlation-function B3LYP, CAM-B3LYP and ωb97-XD for pipiridine, azaadamantane and azaphenalene of nitroxide radical compounds with DFT method. The basis set of 6-13G(d) was used for geometry optimization and frequency calculation. The results showed that the calculation of redox potential with CAM-B3LYP method has the smallest error that is 1.191%. 4-hydroxy TEMPO compound with E° of 0.754 V (vs NHE) is promising to be used as a redox couple on DSSC’s application due to Voc, ΔEregeneration and RCT value consideration.

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Synthesis of zeolite NaX using elephant grass (pennisetum purpureum) as a silica source and its characterization

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Journal of Physics: Conference Series 2019年第6期1402卷

作者： Setiadji, S Aprilia, V Sumiyanto, E Novianti, I Sundari, C D D Ivansyah, A L Department of Chemistry Faculty of Science and Technology UIN Sunan Gunung Djati Bandung Jl. A.H. Nasution No.105 Bandung West Java 40614 Indonesia Department of Chemistry Education UIN Sunan Gunung Djati Bandung Jl. Cimincrang Cimenerang Panyileukan Bandung West Java 40292 Indonesia Master Program in Computational Science Faculty of Mathematic and Natural Science Institut Teknologi Bandung Jl. Ganesha No. 10 Bandung West Java 40132 Indonesia

Zeolite NaX is a synthetic zeolite with faujasite framework that has large pores, which it is largely used as adsorbents. Zeolite NaX was synthesized using silica (SiO2) which was extracted from elephant grass (Pennisetum purpureum). The silica was isolated from elephant grass using its ash with conventional ignition method, with NaOH as solvent. The extracted silica purity is 86.33%. Zeolite NaX was synthesized with 3.5 Na2O : Al2O3 : 2.9 SiO2 : 150 H2O as molar ratio in hydrothermal condition at 90 °C for 15 hours. Synthesized zeolite was then characterized using FTIR to confirm the formation of zeolite based on chemical bonding that appears on the spectrum, XRD to confirm the framework structure of the formed zeolite, and SEM to obtain its morphology. Based on those analysis, it is known that the result of synthesis process is zeolite with NaX crystal structure and octahedral morphology with crystal sizes range 1-5 µm.

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computational study of electronic properties of carbazole derivatives compounds as sensitizer on dye-sensitized solar cells (DSSC)

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AIP Conference Proceedings 2018年第1期2049卷

作者： Annisa T. Apriliani Yuly Kusumawati Athar L. Ivansyah Muhamad A. Martoprawiro 1Chemistry Department Faculty of Natural Sciences Institut Teknologi Sepuluh Nopember (ITS) ITS Campus Sukolilo Surabaya East Java 60111 Indonesia 2Master Program in Computational Science Faculty of Mathematics and Natural Science Institut Teknologi Bandung (ITB) Jl. Ganesha 10 Bandung West Java 401232 Indonesia 3Department Chemistry Faculty of Mathematics and Natural Science Institut Teknologi Bandung Jl. Ganesha 10 Bandung West Java 401232 Indonesia

The effect of the addition electron donating moiety –OCH3, -NHCH3, -OC5H11 and –NH(C5H11) to the electronic properties of carbazole dye, CT2 have been studied using DFT and TDDFT method at CAM-B3LYP level theory and 6-31G* basis set. The optimized structure were obtained from DFT calculation, whilst electronic properties were obtained using single point TDDFT calculation. The calculated electronic properties were HOMO-LUMO energy level, UV-Vis absorption spectrum, charge transfer quantity and chare transfer distance at ground state and excitation state. The result reveal that the addition of long alkyl electron donating moiety –NH(C5H11) or CT_NC5, give the best result. Contribution HOMO-to-LUMO transition in CT_NC5 molecule of 77%, the quantify charge transfer (qCT) of 1,004 and LUMO energy (ELUMO = of-1,810 eV). Overall, CT_NC5 gave the best result and promising to be applied as a sensitizer in Dye Sensitized Solar Cell (DSSC).

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A Density Functional Theory Study of a Calcium- Montmorillonite: A First Investigation for Medicine Application

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Journal of Physics: Conference Series 2016年第1期739卷

作者： Triati Dewi Kencana Wungu Muhammad Rifqi Al Fauzan Widayani Suprijadi Department of Physics Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jl. Ganesha 10 Bandung 40132 Indonesia Research Center for Nanosciences and Nanotechnology Institut Teknologi Bandung Jl. Ganesha 10 Bandung 40132 Indonesia Master Program in Computational Science Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jl. Ganesha 10 Bandung 40132 Indonesia

In this study, we performed structural geometry and electronic properties calculations of calcium - based clay mineral for medicine application using first principles calculation by means of Density Functional Theory. Here, a kind of clay mineral used was Ca- montmorillonite and it is applied as an absorber of dangerous metal contained in a human body, such as Pb, which causes osteoporosis. Osteoporosis is a disease associated with bone mass decreases. Since montmorillonite has ability to exchange its cation (Ca+2), therefore, it plays an important role in preventing or/and cure human bone from osteoporosis. In order to understand how Ca-montmorillonite can do detoxification in the human body, we firstly investigated the mechanism of Pb adsorption on the surface of Ca-montmorillonite in an atomic level point of view. We found that the repulsive interactions between H of OH groups with Ca and Pb yielding the rotation of the H of OH groups of montmorillonite. A relatively small movement of Ca was observed when Pb is adsorbed and the band gap of Ca- montmorillonite becomes 1.87 eV narrow.

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The study of structural properties and photocatalytic activity of ZnO prepared by ultrasonic assisted precipitation method

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Journal of Physics: Conference Series 2021年第1期1869卷

作者： S Sanusi S Setiadji N D Hakim S H R A Aziz A Sawitri H Aliah E P Hadisantoso A L Ivansyah D G Syarif Department of Chemistry Faculty of Science and Technology UIN Sunan Gunung Djati Bandung Jl. A.H. Nasution No.105 Bandung Indonesia Department of Physics Faculty of Science and Technology UIN Sunan Gunung Djati Bandung Jl. A.H. Nasution No.105 Bandung Indonesia Master Program in Computational Science Faculty of Mathematic and Natural Science Institut Teknologi Bandung Jl. Ganesha No. 10 Bandung Indonesia Lab. of Material Physics Badan Tenaga Atom Nasional Jl. Taman Sari Bandung No.71 Bandung Indonesia

ZnO is a semiconductor that has excellent activity as photocatalyst under UV light region. ZnO is precipitated by adding oxalate acid onto zinc acetate dehydrate solution with ultrasonic assisted at various times and flattened at 500 °C. The structural properties of the ZnO samples are characterized by X-Ray Diffraction (XRD) and Brunauer-Emmett-Teller (BET). XRD result has confirmed the ZnO structure as hexagonal phase. Rietveld refinement of XRD pattern by La Beil method is employed to analyze the lattice parameters of ZnO. It provides that ZnO as wurtzite with accurate values. Debye-scherrer equation examines the crystallite size. It is confirmed that the crystallite size of ZnO is decreased by ultrasonic assisted at precipitation. BET result shows that ultrasonic assisted could increase the surface area of ZnO, which are 45.64 m2/g of ZnO without ultrasonic assisted and 143,487 m2/g of ZnO with ultrasonic assisted along 2 hours. The photocatalyst experiment is set up to analyze the photocatalytic activity of ZnO for degradation of methylene blue under UV light irradiation. By significantly that decolorization of methylene blue occurred at pH 10 for 30 minutes irradiation. The photocatalytic activity for ZnO samples with an hour and 2 hours ultrasonic assisted are 79.54 % and 86.50 % respectively, whereas ZnO sample without ultrasonic assisted is 70.90 %, and almost all of methylene blue contaminant have done degraded successfully after 120 minutes irradiation. According to the results, the structural properties and photocatalytic activity of ZnO are increased as consequence to the presence of ultrasonic assisted on precipitation.

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Rapid identification and monitoring of cooking oil fume-based toxic volatile organic aldehydes in lung tissue for predicting exposure level and cancer risks

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Chemosphere 2023年第1期339卷 139704页

作者： Prakasham, Karthikeyan Gurrani, Swapnil Wu, Chia-Fang Wu, Ming-Tsang Hsieh, Tusty-Jiuan Peng, Chiung-Yu Huang, Po-Chin Krishnan, Anbarasu Tsai, Pei-Chien Lin, Yu-Chia Tsai, Bongee Lin, Yuan-Chung Ponnusamy, Vinoth Kumar Kaohsiung City807 Taiwan Kaohsiung City807 Taiwan International Master Program of Translational Medicine College of Engineering and Science National United University Miaoli Taiwan Kaohsiung City807 Taiwan Department of Public Health College of Health Sciences Kaohsiung Medical University Kaohsiung City807 Taiwan Miaoli County 35053 Taiwan Department of Computational Biology Institute of Bioinformatics Saveetha School of Engineering Saveetha Institute of Medical and Technical Sciences Tamil Nadu Chennai602105 India Kaohsiung City807 Taiwan Corporation No.392 Yucheng Rd. Zuoying District. Kaohsiung City813 Taiwan Center for Emerging Contaminants Research National Sun Yat-Sen University Kaohsiung City804 Taiwan Institute of Environmental Engineering National Sun Yat-Sen University Kaohsiung City804 Taiwan Kaohsiung Medical University Kaohsiung City807 Taiwan Department of Medical Research China Medical University Hospital China Medical University Taichung Taiwan Department of Family Medicine Kaohsiung Medical University Hospital Kaohsiung Medical University Kaohsiung Taiwan

Cooking oil fumes (COFs) comprised of a mixture of cancer-causing volatile organic aldehydes (VOAs), particularly trans, trans-2,4-decadienal (t,t-DDE), 4-hydroxy-hexenal (4-HHE), and 4-hydroxy-nonenal (4-HNE). Monitoring toxic VOAs levels in people exposed to different cooking conditions is vital to predicting the cancer risk. For this purpose, we developed a fast tissue extraction (FaTEx) technique combined with UHPLC-MS/MS to monitor three toxic VOAs in mice lung tissue samples. FaTEx pre-treatment protocol was developed by combining two syringes for extraction and clean-up process. The various procedural steps affecting the FaTEx sample pre-treatment process were optimized to enhance the target VOAs’ extraction efficiency from the sample matrix. Under the optimal experimental conditions, results exhibit good correlation coefficient values > 0.99, detection limits were between 0.5–3 ng/g, quantification limits were between 1–10 ng/g, and the matrix effect was © 2023 Elsevier Ltd

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Molecular docking simulation of interaction between insulin and silica nanoparticle

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Journal of Physics: Conference Series 2021年第1期1869卷

作者： R Hertadi A L Ivansyah Biochemistry Research Group Department of Chemistry Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jl. Ganesha No. 10 Bandung 40132 Indonesia Master Program in Computational Science Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jl. Ganesha No. 10 Bandung 40132 Indonesia Analytical Chemistry Research Group Department of Chemistry Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jl. Ganesha No. 10 Bandung 40132 Indonesia

Molecular docking simulation has been done in this research by using Hex version 8.0 software package, respectively, to explore the interaction between insulin and silica nanoparticle. Silica nanoparticle acts as receptor and insulin acts as ligand in this research. It was found that insulin form more stable interaction when it is in the pore of silica nanochannel than on the surface of silica nanosheet. Insulin prefer to interact with silica atoms than oxygen atoms in the pore of silica nanochannel

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Synthesis of zeolite ZSM-11 using bamboo leaf as silica source

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IOP Conference Series: Materials science and Engineering 2018年第1期434卷

作者： S Setiadji I S Nurazizah C D D Sundari W Darmalaksana D F Nurbaeti I Novianti T B N Azizah D Abdurrahman A L Ivansyah Department of Chemistry Faculty of Science and Technology UIN Sunan Gunung Djati Bandung Jl. A.H. Nasution No.105 Bandung West Java 40614 Indonesia Department of Chemistry Education UIN Sunan Gunung Djati Bandung Jl. Cimincrang Cimenerang Panyileukan Bandung West Java 40292 Indonesia Research Center UIN Sunan Gunung Djati Bandung Jl. A.H. Nasution No.105 Bandung West Java 40614 Indonesia Master Program in Computational Science Faculty of Mathematic and Natural Science InstitutTeknologi Bandung Jl.Ganesha No. 10 Bandung West Java 40132 Indonesia

Zeolite ZSM-11 is a synthesized zeolite that has catalytic properties and the ability to adsorb easily. In zeolite synthesis, various precursors are used and one of them is silica. The silica used in this study is silica isolated from agricultural waste, namely bamboo leaf. Bamboo leaves have a high silica content, thus have potential to be used as silica source for zeolite synthesis. The silica was obtained by isolation from bamboo leaves using NaOH solution. The silica isolated from bamboo leaf isolation has a purity percentage of 57.1%. The synthesis of zeolite ZSM-11 using silica derived from bamboo leaves was performed with a molar ratio of 1 SiO2: 0.56 TBAOH: 40 H2O using hydrothermal method at 170 ° C for 2 days. Synthesized zeolites were characterized using XRD, FTIR and SEM. XRD analysis results show Zeolite ZSM-11 with crystalline phase. The FTIR analysis results show the characteristic zeolite ZSM-11 absorption peaks. And the result of SEM analysis got coffin-shaped form with hexagonal-shaped crystal lattice.

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