{"title":"Fukui Indices as QSAR Model Descriptors: The Case of the Anti-HIV Activity of 1-2-[(Hydroxyethoxy) Methyl]-6-(Phenylthio) Thymine Derivatives","authors":"A. Rahmouni, M. Touhami, T. Benaissa","doi":"10.4018/IJCCE.2017070103","DOIUrl":"https://doi.org/10.4018/IJCCE.2017070103","url":null,"abstract":"ThisarticledescribestheQuantitativestructure–activityrelationshipmodelsof1-[2-hydroxyethoxymethyl]-6-(phenylthio)thymineinhibitionofthehumanimmunodeficiencyvirus(HIV-1)reverse transcriptase (RT)wasdevelopedusing themulti linear regressionsmethod.These studieswere performedusing60compoundswiththehelpofquantumdescriptorsasIonizationPotential,Electron Affinity,Softness,globalElectrophilicityindexandFukuifunctions.Theseindicesareobtainedatthe DFT/B3LYPlevelofquantumcalculation.ThestatisticalqualityoftheQSARmodelswasassessed usingstatisticalparametersR2.Goodagreementsbetweenexperimentalandcalculatedlog1/EC50 valuesofanti-HIVactivitywereobtained.FourQSARmodelsarepresentedandthebestoneuse ninemolecularquantumdescriptors. KEywoRDS Anti-HIV-1 Activity, DFT, Fukui Functions, HEPT, Ionization Potential, logEC50, QSAR, Quantum Descriptors","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"29 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2017-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128314786","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}
Pub Date : 2016-07-01DOI: 10.4018/IJCCE.2016070104
G. Zhizhin
It determines the dimension of biomolecules that are critical to the functioning of living organisms: carbohydrates, proteins, nucleic acids. It is proved that they have a higher dimension. New image presents the structure of biomolecules, appropriate to their higher dimension, and given an explanation of the observed properties of biomolecules in view of their higher dimension. It is proved that the highest dimension of biomolecules based on the hybridization of atomic orbitals chiral centers binding sites. It was found that the highest dimension of biomolecules is a consequence of the high energy enclosed in them, necessary for the execution of complex functions in living organisms.
{"title":"The Structure, Topological, and Functional Dimension of Biomolecules","authors":"G. Zhizhin","doi":"10.4018/IJCCE.2016070104","DOIUrl":"https://doi.org/10.4018/IJCCE.2016070104","url":null,"abstract":"It determines the dimension of biomolecules that are critical to the functioning of living organisms: carbohydrates, proteins, nucleic acids. It is proved that they have a higher dimension. New image presents the structure of biomolecules, appropriate to their higher dimension, and given an explanation of the observed properties of biomolecules in view of their higher dimension. It is proved that the highest dimension of biomolecules based on the hybridization of atomic orbitals chiral centers binding sites. It was found that the highest dimension of biomolecules is a consequence of the high energy enclosed in them, necessary for the execution of complex functions in living organisms.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"79 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2016-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"127721028","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}
Pub Date : 2016-06-01DOI: 10.4018/IJCCE.2016070103
M. Salehi, Samaneh Poursaman
In this study, the effect of an applied electric field on the separation and rise of bubble was simulated by Computational Fluid dynamics and results were compared with experimental data. The numerical results showed proper agreement (10%) with experimental reports. The working fluids in the experiment were air, water, and oil. During the simulation, the effects of different voltages on the bubble, bubble ascent, Reynolds and Nusselt number were investigated. The results showed that the more polar air bubbles in the fluid changed and diverted its route. Applying an electric field, reduces separation time, resulting in the formation of bubbles and more bubbles generated at the same time that it increases the heat transfer.
{"title":"The Impact of Electrostatic Forces on the Dynamic and Heat Transfer Coefficient of Single Bubble Rising: Electrostatic Forces Effect on the Dynamic of Single Bubble Rising by CFD","authors":"M. Salehi, Samaneh Poursaman","doi":"10.4018/IJCCE.2016070103","DOIUrl":"https://doi.org/10.4018/IJCCE.2016070103","url":null,"abstract":"In this study, the effect of an applied electric field on the separation and rise of bubble was simulated by Computational Fluid dynamics and results were compared with experimental data. The numerical results showed proper agreement (10%) with experimental reports. The working fluids in the experiment were air, water, and oil. During the simulation, the effects of different voltages on the bubble, bubble ascent, Reynolds and Nusselt number were investigated. The results showed that the more polar air bubbles in the fluid changed and diverted its route. Applying an electric field, reduces separation time, resulting in the formation of bubbles and more bubbles generated at the same time that it increases the heat transfer.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"48 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2016-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134040010","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}
Pub Date : 2016-06-01DOI: 10.4018/IJCCE.2016070101
S. Maghsoodlou, S. Poreskandar
Electrospinning has recently emerged as a widespread technology to produce synthetic nanofibrous and the best candidates for many important applications like scaffolds in tissue engineering. Creating porosity is the primary challenge of tissue engineering scaffolds. But, the most important challenge is to create uniform nanofibers. For these reasons, controlling producing of electrospun nanofiber becomes important. The most suitable method for controlling instability is using modeling and computer simulations. The dynamic analysis of the jet formation and its instability is difficult during the process. In this study, the behavior of the electrospinning process has been investigated by using bead-spring model to see the process in detail. Simulation of this model showed the jet behavior from the first second to the end by bringing in one bead step by step. Therefore, by increasing the number of beads, the behavior of jet during whipping part was obviously expressed.
{"title":"Controlling Electrospinning Jet Using Microscopic Model for Ideal Tissue Engineering Scaffolds","authors":"S. Maghsoodlou, S. Poreskandar","doi":"10.4018/IJCCE.2016070101","DOIUrl":"https://doi.org/10.4018/IJCCE.2016070101","url":null,"abstract":"Electrospinning has recently emerged as a widespread technology to produce synthetic nanofibrous and the best candidates for many important applications like scaffolds in tissue engineering. Creating porosity is the primary challenge of tissue engineering scaffolds. But, the most important challenge is to create uniform nanofibers. For these reasons, controlling producing of electrospun nanofiber becomes important. The most suitable method for controlling instability is using modeling and computer simulations. The dynamic analysis of the jet formation and its instability is difficult during the process. In this study, the behavior of the electrospinning process has been investigated by using bead-spring model to see the process in detail. Simulation of this model showed the jet behavior from the first second to the end by bringing in one bead step by step. Therefore, by increasing the number of beads, the behavior of jet during whipping part was obviously expressed.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"64 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2016-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114965162","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}
Pub Date : 2016-06-01DOI: 10.4018/IJCCE.2016070102
M. Salehi, Babak Namazi
In this study, Electrospray hydrodynamics and electrical potential dependency of heat transfer coefficient were investigated by computational fluid Dynamics (CFD). VOF method was applied to solve momentum equation of these two-phase flow and Whitaker empirical relationship for gas, liquid flow on sphere was also applied to calculate the heat transfer coefficient. The results of simulation were in accordance with experiments and showed that because of domination of surface tension by gravity and electric forces, diameter of droplets and their formation time were decreased. In addition, applying electrical potential at the velocity of 0.007 m/s has led to formation of jet and small droplets of liquid. Formation time of the droplet was decreased by increasing the velocity ten times higher than the previous time, to 0.07 m/s. By using the results of hydrodynamic simulation of droplet, convective heat transfer coefficient of droplet was calculated in various electrical potentials that showed heat transfer coefficient increased by growth of electrical potential.
{"title":"Numerical Simulation of Single Droplet Hydrodynamics Affected by Electrostatic Forces with the Aid of CFD: CFD Simulation of Single Droplet Hydrodynamics","authors":"M. Salehi, Babak Namazi","doi":"10.4018/IJCCE.2016070102","DOIUrl":"https://doi.org/10.4018/IJCCE.2016070102","url":null,"abstract":"In this study, Electrospray hydrodynamics and electrical potential dependency of heat transfer coefficient were investigated by computational fluid Dynamics (CFD). VOF method was applied to solve momentum equation of these two-phase flow and Whitaker empirical relationship for gas, liquid flow on sphere was also applied to calculate the heat transfer coefficient. The results of simulation were in accordance with experiments and showed that because of domination of surface tension by gravity and electric forces, diameter of droplets and their formation time were decreased. In addition, applying electrical potential at the velocity of 0.007 m/s has led to formation of jet and small droplets of liquid. Formation time of the droplet was decreased by increasing the velocity ten times higher than the previous time, to 0.07 m/s. By using the results of hydrodynamic simulation of droplet, convective heat transfer coefficient of droplet was calculated in various electrical potentials that showed heat transfer coefficient increased by growth of electrical potential.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"12 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2016-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133329241","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}
Pub Date : 2015-07-01DOI: 10.4018/IJCCE.2015070102
A. Jamali, S. Shahhosseini, Y. Behjat
Prompt evaporation of injected liquid drops near the injectors locating in the FCC unit riser reactor has considerable impacts on the gas–solid mixing phenomena. To investigate influencing various parameters on the injected liquid species in the riser, conservation equations are primarily needed. A novel model to predict droplet mean diameter (DMD) due to computing penetration depth of the jet flowing through the riser was proposed. The proposed model is able to indirect predict DMD based on direct computation of spray tip penetration (STP). The model has been validated by some empirical correlations. In this study, influencing gas superficial velocity, liquid injection velocity, jet angle and nozzle diameter on DMD were investigated. The results for both concurrent and counter-current flows showed that the decrease of jet angle and injection velocity improves DMD. In addition, increasing orifice diameter (as a structural parameter) arising mean drop size can decline performance of atomizing. It also displayed close agreement between the model predictions and experimental data. In this work, the measurement error associated with STP was determined up to 2.7 mm, and the mean relative error with respect to detecting STP is 4.3%.
{"title":"A Novel Method for Evaluation of the Flow Field Effects on Mean Drop Size in a Multiphase CFB","authors":"A. Jamali, S. Shahhosseini, Y. Behjat","doi":"10.4018/IJCCE.2015070102","DOIUrl":"https://doi.org/10.4018/IJCCE.2015070102","url":null,"abstract":"Prompt evaporation of injected liquid drops near the injectors locating in the FCC unit riser reactor has considerable impacts on the gas–solid mixing phenomena. To investigate influencing various parameters on the injected liquid species in the riser, conservation equations are primarily needed. A novel model to predict droplet mean diameter (DMD) due to computing penetration depth of the jet flowing through the riser was proposed. The proposed model is able to indirect predict DMD based on direct computation of spray tip penetration (STP). The model has been validated by some empirical correlations. In this study, influencing gas superficial velocity, liquid injection velocity, jet angle and nozzle diameter on DMD were investigated. The results for both concurrent and counter-current flows showed that the decrease of jet angle and injection velocity improves DMD. In addition, increasing orifice diameter (as a structural parameter) arising mean drop size can decline performance of atomizing. It also displayed close agreement between the model predictions and experimental data. In this work, the measurement error associated with STP was determined up to 2.7 mm, and the mean relative error with respect to detecting STP is 4.3%.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"37 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2015-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114808109","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}
Pub Date : 2015-07-01DOI: 10.4018/IJCCE.2015070101
Mamta Dubey, Mumtaj Shah
In this study, photo catalytic degradation of chloramphenicol CAP using TiO2 as photo catalyst in an annular batch photo reactor was carried out. A full factorial design with three experimental factors; pH X1, TiO2 concentration X2 and CAP initial concentration X3 was selected for degradation process. A multiple regression first order model obtained as which shows a functional relationship between the degradation rate of CAP, three experimental factors and the interactions of the factors on the entire process. The results show that the factor pH and TiO2 have strong effect on the process while CAP concentration has weak effect in comparison to other factors, within the range tested. Interaction X2X3 and X1X2X3 also significantly affect the degradation experiment. TiO2 concentration has a positive effect but pH and CAP concentration have negative effect on the entire degradation process. An average of 80.22% of degradation rate of CAP can be achieved from current setup. The regression model is adequate enough with R2 value of 0.9708 and adj-R2 value of 0.9453.
{"title":"Modeling of Photo Catalytic Degradation of Chloramphenicol using Full Factorial Design","authors":"Mamta Dubey, Mumtaj Shah","doi":"10.4018/IJCCE.2015070101","DOIUrl":"https://doi.org/10.4018/IJCCE.2015070101","url":null,"abstract":"In this study, photo catalytic degradation of chloramphenicol CAP using TiO2 as photo catalyst in an annular batch photo reactor was carried out. A full factorial design with three experimental factors; pH X1, TiO2 concentration X2 and CAP initial concentration X3 was selected for degradation process. A multiple regression first order model obtained as which shows a functional relationship between the degradation rate of CAP, three experimental factors and the interactions of the factors on the entire process. The results show that the factor pH and TiO2 have strong effect on the process while CAP concentration has weak effect in comparison to other factors, within the range tested. Interaction X2X3 and X1X2X3 also significantly affect the degradation experiment. TiO2 concentration has a positive effect but pH and CAP concentration have negative effect on the entire degradation process. An average of 80.22% of degradation rate of CAP can be achieved from current setup. The regression model is adequate enough with R2 value of 0.9708 and adj-R2 value of 0.9453.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"100 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2015-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114600675","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}
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