Advances in Physical Chemistry最新文献

{"title":"Solution of the Rovibrational Schrödinger Equation of a Molecule Using the Volterra Integral Equation","authors":"M. Korek, N. El-Kork","doi":"10.1155/2018/1487982","DOIUrl":"https://doi.org/10.1155/2018/1487982","url":null,"abstract":"<jats:p>By using the Rayleigh-Schrödinger perturbation theory the rovibrational wave function is expanded in terms of the series of functions <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" id=\"M1\"><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mn fontstyle=\"italic\">0</mml:mn></mml:mrow></mml:msub><mml:mo>,</mml:mo><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mn fontstyle=\"italic\">1</mml:mn></mml:mrow></mml:msub><mml:mo>,</mml:mo><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mn fontstyle=\"italic\">2</mml:mn></mml:mrow></mml:msub><mml:mo>,</mml:mo><mml:mo>…</mml:mo><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant=\"normal\">n</mml:mi></mml:mrow></mml:msub></mml:math>, where <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" id=\"M2\"><mml:mrow><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mn fontstyle=\"italic\">0</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> is the pure vibrational wave function and <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" id=\"M3\"><mml:mrow><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mi>ι</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math> are the rotational harmonics. By replacing the Schrödinger differential equation by the Volterra integral equation the two canonical functions <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" id=\"M4\"><mml:mrow><mml:msub><mml:mrow><mml:mi>α</mml:mi></mml:mrow><mml:mrow><mml:mn fontstyle=\"italic\">0</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> and <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" id=\"M5\"><mml:mrow><mml:msub><mml:mrow><mml:mi>β</mml:mi></mml:mrow><mml:mrow><mml:mn fontstyle=\"italic\">0</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> are well defined for a given potential function. These functions allow the determination of (i) the values of the functions <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" id=\"M6\"><mml:mrow><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mi>ι</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math> at any points; (ii) the eigenvalues of the eigenvalue equations of the functions <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" id=\"M7\"><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mn fontstyle=\"italic\">0</mml:mn></mml:mrow></mml:msub><mml:mo>,</mml:mo><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mn fontstyle=\"italic\">1</mml:mn></mml:mrow></mml:msub><mml:mo>,</mml:mo><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mn fontstyle=\"italic\">2</mml:mn></mml:mrow></mml:msub><mml:mo>,</mml:mo><mml:mo>…</mml:mo><mml:msub><mml:mrow><mml:mi>ϕ</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant=\"normal\">n</mml:mi></mml:mrow></mml:msub></mml:math> which are, respectively, the vibrational energy <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" id=\"M8\"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=\"norma","PeriodicalId":7371,"journal":{"name":"Advances in Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78510211","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhancement of Electrochemical Performance of Bilirubin Oxidase Modified Gas Diffusion Biocathode by Porphyrin Precursor","authors":"Erica Pinchon, Mary A. Arugula, K. Pant, S. Singhal","doi":"10.1155/2018/4712547","DOIUrl":"https://doi.org/10.1155/2018/4712547","url":null,"abstract":"Recent studies have focused on tailoring the catalytic currents of multicopper oxidase (MCO) enzymes-based biocathodes to enhance oxygen reduction. Biocathodes modified with natural substrates specific for MCO enzymes demonstrated drastic improvement for oxygen reduction. Performance of 1-pyrenebutanoic acid, succinimidyl ester (PBSE), and 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde (Di-Carb) oriented bilirubin oxidase (BOx) modified gas diffusion biocathode has been highly improved by incorporating hematin, a porphyrin precursor as electron transfer enhancement moiety. Hematin modified electrodes demonstrated direct electron transfer reaction of BOx exhibiting larger O2 reduction in current density in phosphate buffer solution (pH 7.0) without the need of a mediator. A remarkable improvement in the catalytic currents with 2.5-fold increase compared to non-hematin modified oriented BOx electrodes was achieved. Moreover, a mediatorless and compartmentless glucose/O2 biofuel cell based on DET-type bioelectrocatalysis via the BOx cathode and the glucose dehydrogenase (GDH) anode demonstrated peak power densities of 1 mW/cm2 at pH 7.0 with 100 mM glucose/10 mM NAD fuel. The maximum current density of 1.6 mA/cm2 and the maximum power density of 0.4 mW/cm2 were achieved at 300 mV with nonmodified BOx cathode, while 3.5 mA/cm2 and 1.1 mW/cm2 of current and power density were achieved with hematin modified cathode. The performance improved 2.4 times which attributes to the hematin acting as a natural precursor and activator for BOx activity enhancement.","PeriodicalId":7371,"journal":{"name":"Advances in Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84870825","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Organic Compounds Based on (E)-N-Aryl-2-ethene-sulfonamide as Microtubule Targeted Agents in Prostate Cancer: QSAR Study","authors":"E. Hadaji, M. Bourass, A. Ouammou, M. Bouachrine","doi":"10.1155/2017/7629056","DOIUrl":"https://doi.org/10.1155/2017/7629056","url":null,"abstract":"(E)-N-Aryl-2-ethene-sulfonamide and its derivatives are potent anticancer agents; these compounds inhibit cancer cells proliferation. A study of quantitative structure-activity relationship (QSAR) has been applied on 40 compounds based on (E)-N-Aryl-2-ethene-sulfonamide, in order to predict their anticancer biological activity. The principal components analysis is used for minimizing the base matrix and the multiple linear regression (MLR) and multiple nonlinear regression have been used to design the relationships between the molecular descriptor and anticancer properties of the sulfonamide derivatives. The validation of the models MLR and MNLR has been done by dividing the dataset into training and test set, the external validation of multiple correlation coefficients was RpIC50 = 0.81 for MLR and RpIC50 = 0.91 for MNLR. The artificial neural network (ANN) showed a correlation coefficient close to 0.96, which concluded that this latter model is more effective and much better than the other models. This obtained model (ANN) has been confirmed by two methods of LOO cross-validation and scrambling (or Y-randomization). The high correlation between experimental and predicted activity values was observed, indicating the validation and the good quality of the derived QSAR model.","PeriodicalId":7371,"journal":{"name":"Advances in Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2017-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86618256","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Methylene Blue Photocatalytic Degradation under Visible Irradiation on In2S3 Synthesized by Chemical Bath Deposition","authors":"W. Vallejo, Carlos Díaz-Uribe, Kathy Rios","doi":"10.1155/2017/6358601","DOIUrl":"https://doi.org/10.1155/2017/6358601","url":null,"abstract":"In this work, we synthesized In2S3 powder through chemical bath deposition method (CBD) in acid medium; we used thioacetamide as sulphide source and InCl3 as indium ion source. X-ray diffraction, diffuse reflection, and Raman spectroscopy measurements were used for In2S3 powder physicochemical characterization. Optical analysis indicated that In2S3 was active in the visible region of electromagnetic spectrum; it had a band gap of 2.47 eV; the diffraction patterns and Raman spectroscopy suggested that powder had polycrystalline structure. Furthermore, we also studied the adsorption process of methylene blue (MB) on In2S3 powder; adsorption studies indicated that the Langmuir model describes experimental data. Finally, photocatalytic degradation of MB was studied under visible irradiation in aqueous solution; besides, pseudo-first-order model was used to obtain kinetic information about photocatalytic degradation; results indicated that the powder catalyst reduces 26% concentration of MB under visible irradiation.","PeriodicalId":7371,"journal":{"name":"Advances in Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2017-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74977731","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and Characterization of System In(O,OH)S/i-ZnO/n+-ZnO","authors":"W. Vallejo, Carlos Díaz-Uribe, G. Gordillo","doi":"10.1155/2017/4052373","DOIUrl":"https://doi.org/10.1155/2017/4052373","url":null,"abstract":"In this work, we fabricated system In(O,OH)S/i-ZnO/n+-ZnO to be used as potential optical window in thin films solar cells. i-ZnO/n+-ZnO thin films were synthesized by reactive evaporation (RE) method and In(O,OH)S thin films were synthesized by chemical bath deposition (CBD) method; all thin films were deposited on soda lime glass substrates. Thin films were characterized through X-ray diffraction (XRD), atomic force microscopy (AFM), and spectral transmittance measurements. Structural results indicated that both thin films were polycrystalline; furthermore, morphological results indicated that both thin films coated uniformly soda lime glass substrate; besides, optical characterization indicated that system had more than 80% of visible radiation transmittance.","PeriodicalId":7371,"journal":{"name":"Advances in Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2017-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85517463","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The Effect of Concentration of Lawsonia inermis as a Corrosion Inhibitor for Aluminum Alloy in Seawater","authors":"F. Zulkifli, N. Ali, M. Yusof, W. Khairul, R. Rahamathullah, M. Isa, W. W. Nik","doi":"10.1155/2017/8521623","DOIUrl":"https://doi.org/10.1155/2017/8521623","url":null,"abstract":"Lawsonia inermis also known as henna was studied as a corrosion inhibitor for aluminum alloy in seawater. The inhibitor has been characterized by optical study via Fourier transform infrared spectroscopy (FTIR). The FTIR proves the existence of hydroxyl and carbonyl functional groups in Lawsonia inermis. Aluminum alloy 5083 immersed in seawater in the absence and presence of Lawsonia inermis was tested using electrochemistry method, namely, electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PP). EIS and PP measurements suggest that the addition of Lawsonia inermis has caused the adsorption of inhibitor on the aluminum surface. The adsorption behavior of the inhibitor follow Langmuir adsorption model where the value of free energy of adsorption, , is less than 40 kJ/mol indicates that it is a physical adsorption. Finally, it was inferred that Lawsonia inermis has a real potential to act as a corrosion inhibitor for aluminum alloy in seawater.","PeriodicalId":7371,"journal":{"name":"Advances in Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2017-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91026488","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Superparamagnetic Iron Oxide (Fe3O4) Nanoparticles Coated with PEG/PEI for Biomedical Applications: A Facile and Scalable Preparation Route Based on the Cathodic Electrochemical Deposition Method","authors":"Isa Karimzadeh, M. Aghazadeh, T. Doroudi, M. Ganjali, P. Kolivand","doi":"10.1155/2017/9437487","DOIUrl":"https://doi.org/10.1155/2017/9437487","url":null,"abstract":"Cathodic electrochemical deposition (CED) is introduced as an efficient and effective method for synthesis and surface coating of superparamagnetic iron oxide nanoparticles (SPIONs). In this way, bare Fe3O4 nanoparticles were electrosynthesized through CED method from aqueous solution Fe3+ : Fe2+ chloride (molar ratio of 2 : 1). In the next step, the surface of NPs was coated with polyethyleneimine (PEI) and polyethylene glycol (PEG) during the CED procedure, and PEG/PEI coated SPIONs were obtained. The prepared NPs were evaluated by powder X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), dynamic light scattering (DLS), vibrating sample magnetometer (VSM), and field-emission scanning electron microscopy (FE-SEM). The pure magnetite phase and nanosize (about 15 nm) of the prepared NPs were confirmed by XRD and FE-SEM. The presence of two coats (i.e., PEG and PEI) on the surface of electrosynthesized NPs was proved via FTIR results. The percentage of polymer coat (37.5%) on the NPs surface was provided by TGA analysis. The high magnetization value, negligible coercivity, and remanence measured by VSM indicate the superparamagnetic nature of both prepared NPs. The obtained results confirmed that the prepared Fe3O4 nanoparticles have suitable physicochemical and magnetic properties for biomedical applications.","PeriodicalId":7371,"journal":{"name":"Advances in Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2017-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77186055","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Corrosion Inhibition of Mild Steel in 1 mol L−1 HCl Using Gum Exudates of Azadirachta indica","authors":"M. Manickam, D. Sivakumar, B. Thirumalairaj, M. Jaganathan","doi":"10.1155/2016/5987528","DOIUrl":"https://doi.org/10.1155/2016/5987528","url":null,"abstract":"The ability of gum exudates of Azadirachta indica (GAI) to inhibit corrosion on mild steel in 1 mol L−1 HCl has been studied using mass loss, polarization, and impedence measurements. The effect of temperature (303–323 K) and immersion time of 1, 2, 4, 6, and 12 hours on corrosion behavior of mild steel was examined. Gum exudates decrease the corrosion rate up to a concentration of 80 ppm and at 323 K temperature. GAI adsorb chemically onto the surface of the mild steel while it obeys Langmuir adsorption isotherms. Polarization studies show GAI as mixed mode inhibitor. Surface studies ascertain that a shielding layer was formed on the mild steel surface.","PeriodicalId":7371,"journal":{"name":"Advances in Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88799640","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"New Homologues Series of Heterocyclic Schiff Base Ester: Synthesis and Characterization","authors":"Yee-Ting Chong, Norazilawati Muhamad Sarih, S. Ha, Md. Rezaul Karim Sheikh","doi":"10.1155/2016/7647695","DOIUrl":"https://doi.org/10.1155/2016/7647695","url":null,"abstract":"A homologous series of liquid crystal bearing with heterocyclic thiophene Schiff base ester with alkanoyloxy chain (CH3(CH2)nCOO–, where , 6, 8, 10, 12, 14, 16) was successfully synthesized through the modification of some reported methods. The structural information of these compounds was isolated and characterized through some spectroscopic techniques, such as FTIR, 1H, and 13C NMR and elemental analysis. Textural observation was carried out using a polarizing optical microscope (POM) over heating and cooling cycles. It was found that all synthesized compounds (3a–g) exhibited an enantiotropic nematic phase upon the heating and cooling cycle with high thermal stability. Moreover, a characteristic bar transition texture was observed for compounds 3f and 3g which have shown transition of nematic-to-smectic C phase. This has been further confirmed by obtaining relative phase transition temperature using the differential scanning calorimetry (DSC).","PeriodicalId":7371,"journal":{"name":"Advances in Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87693245","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of Antileishmanial Activities of Acridines Derivatives against Promastigotes and Amastigotes Form of Parasites Using Quantitative Structure Activity Relationship Analysis","authors":"Samir CHTITA, M. Ghamali, R. Hmamouchi, B. Elidrissi, M. Bourass, M. Larif, M. Bouachrine, T. Lakhlifi","doi":"10.1155/2016/5137289","DOIUrl":"https://doi.org/10.1155/2016/5137289","url":null,"abstract":"In a search of newer and potent antileishmanial (against promastigotes and amastigotes form of parasites) drug, a series of 60 variously substituted acridines derivatives were subjected to a quantitative structure activity relationship (QSAR) analysis for studying, interpreting, and predicting activities and designing new compounds by using multiple linear regression and artificial neural network (ANN) methods. The used descriptors were computed with Gaussian 03, ACD/ChemSketch, Marvin Sketch, and ChemOffice programs. The QSAR models developed were validated according to the principles set up by the Organisation for Economic Co-operation and Development (OECD). The principal component analysis (PCA) has been used to select descriptors that show a high correlation with activities. The univariate partitioning (UP) method was used to divide the dataset into training and test sets. The multiple linear regression (MLR) method showed a correlation coefficient of 0.850 and 0.814 for antileishmanial activities against promastigotes and amastigotes forms of parasites, respectively. Internal and external validations were used to determine the statistical quality of QSAR of the two MLR models. The artificial neural network (ANN) method, considering the relevant descriptors obtained from the MLR, showed a correlation coefficient of 0.933 and 0.918 with 7-3-1 and 6-3-1 ANN models architecture for antileishmanial activities against promastigotes and amastigotes forms of parasites, respectively. The applicability domain of MLR models was investigated using simple and leverage approaches to detect outliers and outsides compounds. The effects of different descriptors in the activities were described and used to study and design new compounds with higher activities compared to the existing ones.","PeriodicalId":7371,"journal":{"name":"Advances in Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74883065","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}