Iranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72378120210101Characterization of polymeric materials and their degradation products1154802710.22034/ijnc.2020.139035.1135ENMassoud KaykhaiiDepartment of Chemistry, Faculty of Sciences, University of Sistan and Baluchestan, Zahedan 98135-674, Iran.0000-0003-2890-9286Matthew R.LinfordDepartment of Chemistry & Biochemistry, Brigham Young University, Provo 84602, Utah, USAJournal Article20201031Everybody experienced the spatial smell of a new car, or when ride a car which was exposed for a long time to the sunshine. What causes it and is new-car smell bad for our health? Most of the interior of an automobile consists of polymers and plastics held together with a number of polymeric adhesives and sealers. As a result of degradation/oxidation, polymers release volatile organic compounds which cause the smell. In this article, we will describe how degradation of polymers happens, how it effects on their performance and how polymeric materials can be characterized before and after degradation.https://www.ijnc.ir/article_48027_0acf667541165fa9c3aa083954c4175b.pdfIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72378120210101Comprehensive Review on Gas Migration and Preventative Strategies through Well Cementing16293836110.22034/ijnc.2020.121309.1094ENMahmoud BayanakDepartment of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, IranSoroush ZarinabadiDepartment of Chemical Engineering, Ahvaz Branch, Islamic Azad University, Ahvaz, IranKhalil ShahbaziPetroleum Engineering Department, Ahvaz Faculty of Petroleum Engineering, Petroleum University of Technology (PUT), Ahvaz, IranAlireza AzimiDepartment of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, IranJournal Article20200206There are various vital reasons for cementing operation, in which fluid migration through cement slurry, as one of the most dangerous and complicated challenges faces drilling industry has been occurred. This phenomenon has become a global problem with its disastrous effects this review paper focused on the gas migration types, factors affecting on each of them and some theoretical and experimental solution. Immediate, short term and long term are the three types of gas migration based on the lifecycle of the well. There are different strategies to prevent gas migration, each type of migration have special strategies. Technical solution development, application of different cement additives in cement slurry and prediction technique for cement quality are number of strategies are developed. Hydrostatic pressure less than pore pressure and the existence of a path to gas migration are two major factors that must be stopped simultaneously to prevent migration. Understanding the mechanisms of cement hydration in early times is necessary to investigate these factors. Cement hydration can lead to swelling and shrinkage at the same time. At the beginning of cementation chemical shrinkage occurs, followed by swelling and autogenously shrinkage, and their intensity depends on the type and amount of the cement additives, the degree of hydration, the water-cement ratio and the fineness of cement. The most important factors that make the annulus pressure less than the pore pressure are: cement placement, Cement hydration in liquid state, and Cement hydration in solid-liquid state.https://www.ijnc.ir/article_38361_aa165b1b739bc6cb1ddec12c973d672f.pdfIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72378120210101Comparison of Thermodynamic Functions of Idarubicin Cancer Drug Interaction with Carbon Nanotube:QM/MM studies30403835310.22034/ijnc.2020.120639.1089ENFahimeh NajafiDepartment of Chemistry, Roudehen Branch, Islamic Azad University, Roudehen, Iran.Sanaz PouraliP.h. D of cropphisiology, Young Researchers club, Roudehen Branch, Islamic azad university, Roudehen,Iran.Aria KamranSchool of pharmacy, Shahid Beheshti University of Medical Sciences, Tehran, Iran.Journal Article20200124Due to the growing need of the scientific community to target drugs for Cancer whose use of drugs has many side effects for the patients, there are many studies that play an important role in better understanding and optimizing the laboratory processes for evaluating the drug delivery capability of drug carriers, using computational methods. Carbon nanotubes Improves drug performance and reduces side effects. In the project, the interaction of idarubicin, an anticancer drug, on carbon nanotubes was investigated using density functional calculations at B3LYP level and basis set (6-311G). The results show that the solvent dielectric constant is effective on the thermodynamic functions obtained from quantum calculations and energy from molecular dynamic calculations. Therefore, based on these results, the best environment for reaction in both methods is the water environment. Because the Gibbs free energy changes in the water environment are minimum value. And the entropy changes in this environment are highest value.https://www.ijnc.ir/article_38353_821e5a4906003d04ca5cb195d43f7ec1.pdfIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72378120210101A review of Kinetics of Hydrate Formation and the Mechanism of the Effect of the inhibitors on it41583872110.22034/ijnc.2020.120906.1093ENAlireza BozorgianDepartment of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran0000-0002-2454-5027Amir SamimiDepartment of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran0000-0001-7270-2261Journal Article20200129The absence of high degrees below zero in most part of Iran, especially in the Persian Gulf area, provides suitable conditions for the replacement of thermodynamic inhibitors with kinetic inhibitors. Although it is possible to use kinds of LDHIs (Low Dosage Hydrate Inhibitor), especially kinetic inhibitors in most parts of Iran, it is always necessary that the limitations of these materials are checked before using. Hydrate is an aqueous network with a set of empty spaces in a small distance. If some of this space was filled by gas molecules, the hydrate could be considered as a stable solid. In other words, gas hydrates are complex crystalline molecules that are formed from the mixture of water and suitable gas molecules.https://www.ijnc.ir/article_38721_d43949f46a7177e30122ef10a334e481.pdfIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72378120210101Fabrication and characterization of a novel magnetic MIL-101(Cr) nanocomposite for selective selenite removal59734055110.22034/ijnc.2020.121400.1113ENHossein KalantaryDepartment of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, IranMahboobeh ManoochehriDepartment of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, IranJournal Article20200517Herein, a novel magnetic composite consisting metal-organic framework was fabricated and applied as a sorbent for selenite ions removal (Se (IV)) from water samples. The sorbent made from a metal-organic framework (MIL-101(Cr)) as a selective receptor and modified magnetite nanoparticles@amino dithiocarbamate (MNPs@ADTC) as the magnetic core. Se (IV) ions were selectively absorbed into MIL-101(Cr)/MNPs@ADTC at lower pH (1.85), while Se (VI) ions remained in the initial solution. Optimization of the parameters that affect the removal efficiency was carried out by experimental design method. Three parameters such as adsorption time, MIL-101(Cr)/MNPs@ADTC dosage, and sample pH were considered as affecting factors and the optimum value for these factors was as following: pH, 1.85; adsorption time, 14.0 min; and (c) MIL-101(Cr)/MNPs@ADTC dosage, 16.0 mg. Afterwards, the equilibrium sorption data were studied using Langmuir and Freundlich models. The mechanism for adsorption of Se (VI) ions onto MIL-101(Cr)/MNPs@ADTC was found to follow Langmuir models. Accordingly, maximum adsorption capacity and Langmuir constant were 222 mg g-1 and 0.41 L mg-1, respectively. Finally, adsorption kinetic was evaluated by use pseudo first/second order models and the obtained data revealing a pseudo second order model based on the correlation coefficient.https://www.ijnc.ir/article_40551_d7484d85fc6c7ad170377177a98290ba.pdfIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72378120210101Extraction and Determination of Active Composite in the Cultivated Daucus Carota (Carrot) Seed Oil74874721610.22034/ijnc.2020.131995.1125ENDavid EbukaArthurDepartment of Pure and Applied Chemistry, University of Maiduguri, Nigeria0000-0001-8564-868xAugustina OyiboArohDepartment of Chemistry, ABU Zaria, NigeriaEmmanuel UwaiyaDepartment of Chemistry, ABU Zaria, NigeriaElizabeth AdedoyinOtitojuNigerian Institute of Leather and Science Technology Zaria Nigeria, Danzarami ADanlamiNigerian Institute of Leather and Science Technology Zaria NigeriaJournal Article20200801Chemical composition and physicochemical analysis were established in carrot (Daucus carota) seeds from Zaria, Kaduna to investigate their potential uses. The oil extraction from Carrot seed was achieved through Soxhlet extraction method. Some of the physicochemical analysis was iodine value (67.007 /100 gram of KOH), saponification value (78.94 KOH/ gram), acid value (9.54 mg), relative density (0.9797), and free fatty acid (4.797%). The analysis of the seed oil is performed by FTIR and has allowed us to identify 3 functional groups in the oil of daucus carota of cultivated seeds in Zaria. These chemical compositions are carbonyl group for a cyclic 5-membered ring (C=O), methylene group (C-H), and aromatic alkenes (C=C). From the analysis of the chemical composition, it can be concluded that the active composite of cultivated carrot seed oil are C=O, C=C, and C-H.https://www.ijnc.ir/article_47216_ac96760bffb38cbc61248fce47dbf398.pdfIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72378120210101DFT Study, Physicochemical, Molecular Docking, and ADMET Predictions of some Modified Uridine Derivatives881104721710.22034/ijnc.2020.131337.1124ENMd Z.H.BulbulDepartment of Chemistry, Faculty of Science, University of Chittagong, Chittagong-4331, Bangladesh0000-0001-8835-3246Mohammed A.HosenDepartment of Chemistry, Faculty of Science, University of Chittagong, Chittagong-4331, BangladeshJannatul FerdousDepartment of Chemistry, Faculty of Science, University of Chittagong, Chittagong-4331, BangladeshTasneem S.ChowdhuryDepartment of Chemistry, Faculty of Science, University of Chittagong, Chittagong-4331, BangladeshMd M.H.MisbahDepartment of Chemistry, Faculty of Science, University of Chittagong, Chittagong-4331, BangladeshSarkar M. A.KawsarLaboratory of Carbohydrate and Nucleoside Chemistry (LCNC), Department of Chemistry, Faculty of Science, University of Chittagong, Chittagong-4331, Bangladesh0000-0001-7964-9117Journal Article20200720Uridine derivatives are important scaffolds of many organic substances, and are now drawing more and more interests to chemist and biochemist for the synthesis of new drugs and their pharmaceutical development. In this investigation, the optimization of uridine and its synthesized derivatives were employed density functional theory (DFT) with B3LYP/3-21G level theory to elucidate their thermal (electronic energy, enthalpy, Gibb’s free energy), molecular orbital (HOMO-LUMO gap, hardness, and softness) and molecular electrostatic potential (MEP) properties. Molecular docking has been performed against 3C-like protease protein 4YOI to explore the binding mode(s) and affinity with the receptor protein of derivatives (6-9 and 14), which had the better antimicrobial activity. It is found that, most of the derivatives are thermodynamically stable, chemically more reactive, and show better binding affinity than the parent drug. ADMET properties were also calculated to predict the improved pharmacokinetic features of all tested derivatives. This consciousness could be useful in perceiving the functions of uridine and their derivatives, as well as the related fervidity of other chemical and quantum properties.https://www.ijnc.ir/article_47217_03bdc7c888cb0ddc9f0ed5d7c8bc9d76.pdfIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72378120210101Economic Equation and Optimization of Artificial Gas Lift with Coil Tubing Based on Dynamic Simulation in One of Iranian Offshore Fields1111303876210.22034/ijnc.2020.118493.1072ENNima Zandinternational Petro offshore niam kishYaser ArjmandAmirKabir University Of Technologyhttps://orcid.org/0000-0002-2266-177XMohamadreza MotamedikiaNISOCMohamadreza PourbahadorNISOCJournal Article20191212One of the most controversial usages of coiled tubing in stimulation operation is the calculation of the optimum pumping rate and coiled tubing depth. Considering the investigations conducted in one of the Iranian offshore oilfields, the simulation and optimization of coiled tubing operation can be accomplished by two phase flow simulator (OLGA) and MATLAB curve fitting Simmons model to obtain the optimum rate and the depth of operation with regard to the limitations imposed by the amount of nitrogen and the operation time. Simulation and field results are compared with good agreement. The simulation and optimization comprise of both theoretical and experimental aspects on the basis of multiphase considerations. The result of simulation and comparisons are done on the basis of the nitrogen amount limitation. In this paper, it is attempted to state the necessity of coiled tubing dominant variable optimization by representing an economic equation, based on simulation results of a real operation with perception of two-phase flow realities.https://www.ijnc.ir/article_38762_494f4e06bc94535dc20cd752d5968650.pdf