Int. J. Chemoinformatics Chem. Eng.最新文献

{"title":"Exploring the Thermodynamic Aspects of Structure Formation During Wet-Spinning of Polyacrylonitrile Fibres","authors":"S. Arbab, A. Zeinolebadi, Parviz Noorpanah","doi":"10.4018/ijcce.2011070103","DOIUrl":"https://doi.org/10.4018/ijcce.2011070103","url":null,"abstract":"Wet-spun polyacrylonitrile fibres are the main precursor for high strength carbon fibres. The properties of carbon fibres strongly depend on the structure of the precursor fibre. Polyacrylonitrile fibres were spun from solutions with varying solvent/nonsolvent content and different draw ratios. Wet-spinning is an immersion precipitation process, thus thermodynamic affinity of spinning dope to the coagulation medium was considered as the driving force of phase-separation, while viscosity of the solution accounted for the resistive force against phase separation and growth of the nucleated voids. Thermodynamic affinity was estimated by modifying Ruaan’s theory and viscosity of the solution was assessed on-line by measuring flow rate and back pressure at the spinneret. Hence, the parameter X (thermodynamic affinity/viscosity) was introduced to predict the porous morphology of the fibres. Generally, an increase in X led to fibres with higher porosity. A combination of electron scanning microscopy (SEM), porosimetry and thermoporometry was applied to fully characterize microstructure of fibres. Based on image analysis of SEM micrographs and data obtained from thermoporometry and porosimetry fractions of dense polymer ligament, micrometer size voids (macrovoids) and nanometer size voids (nanovoids) were estimated. Increasing polymer content or nonsolvent content in the spinning dope caused an increase in the solution viscosity and resulted in fibres with lower porosity. Imposing drawing on the as-spun fibres further decreased the porosity. Drawing also shifted the size distribution of nanovoids toward smaller values.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"130 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2011-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115893914","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":"Correlation of the Drug Activities of Some Anti-Tubercular Chalcone Derivatives in Terms of the Quantum Mechanical Reactivity Descriptors","authors":"T. Chakraborty, D. C. Ghosh","doi":"10.4018/ijcce.2011070104","DOIUrl":"https://doi.org/10.4018/ijcce.2011070104","url":null,"abstract":"Under the QSPR/QSAR paradigm, a comparative study is made of the known drug activity of as many as 15 anti-tubercular drugs vis-A -vis the computed quantum mechanical global reactivity descriptors like global hardness, global softness and global electrophilicity index. The comparative study reveals that the experimentally determined activity of drug molecules, including its variation with side substitution on the parent moiety, correlate nicely with the theoretical descriptors. The global electrophilicity index of a molecule may be useful in predicting the mechanism of the drug receptor interaction. In addition, the authors predicted the QSAR models to correlate the antitubercular activities with quantum mechanical descriptors like global hardness, electronegativity, global softness, and global electrophilicity index. The multilinear model using all four global descriptors computed through PM3 method, effectively predicts the antitubercular activities for a series of chalcone derivatives. The high value of R2 (0.961) supports the validity of that particular model. A nice correlation between the predicted and experimental activities validates the effort.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"69 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2011-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128383127","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":"Toxicity of Halogen, Sulfur and Chlorinated Aromatic Compounds: A Quantitative-Structure-Toxicity-Relationship (QSTR)","authors":"Ashutosh Gupta, A. Chakraborty, S. Giri, V. Subramanian, P. Chattaraj","doi":"10.4018/ijcce.2011010105","DOIUrl":"https://doi.org/10.4018/ijcce.2011010105","url":null,"abstract":"In this paper, quantitative–structure–toxicity–relationship (QSTR) models are developed for predicting the toxicity of halogen, sulfur and chlorinated aromatic compounds. Two sets of compounds, containing mainly halogen and sulfur inorganic compounds in the first set and chlorinated aromatic compounds in the second, are investigated for their toxicity level with the aid of the conceptual Density Functional Theory (DFT) method. Both sets are tested with the conventional density functional descriptors and with a newly proposed net electrophilicity descriptor. Associated R2, R2CV and R2adj values reveal that in the first set, the proposed net electrophilicity descriptor (??±) provides the best result, whereas in the second set, electrophilicity index (?) and a newly proposed descriptor, net electrophilicity index (??±) provide a comparable performance. The potential of net electrophilicity index to act as descriptor in development of QSAR model is also discussed.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"109 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123835606","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":"An Investigation onto the Importance of Dimensionless Analysis in the Modeling of Electrospinning","authors":"S. Maghsoodlou, S. Poreskandar","doi":"10.4018/IJCCE.2016010102","DOIUrl":"https://doi.org/10.4018/IJCCE.2016010102","url":null,"abstract":"Nowadays, electrospinning has emerged as a widespread technology to produce nanofibers and best candidates for many significant applications. The most important challenge is to attain uniform nanofibers. In these cases, controlling the production of electrospun nanofiber becomes important. However, Analysis dynamics of jet formation and its instability is difficult during the process. For making more suitable nanofibers, one should control the electrospinning process and its instability. For achieving this aim, the most desirable way of controlling them are using dimensionless analysis and modeling electrospinning process. The main objective of this article is using the dimensionless analysis in the modeling of the electrospinning process to better understand.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"130906559","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":"Indications of Spontaneous Chaos in the Chemotaxis of E. coli under Noise-Induced Parametric Perturbations","authors":"P. Patnaik","doi":"10.4018/IJCCE.2015010104","DOIUrl":"https://doi.org/10.4018/IJCCE.2015010104","url":null,"abstract":"Bacteria such as Escherichia coli navigating through real environments in response to chemical stimuli are under the continual influence of perturbations or 'noise' from within the cells, at the interface between the cell walls and the chemical ligands, and from the extra-cellular surroundings. These perturbations interact with one another and affect the chemosensory reactions that determine the movements of a population of cells. A recent analysis has shown that the response coefficients of certain key variables describing the chemotaxis of E. coli can vary by several orders of magnitude when the kinetic parameters are disturbed by noise-induced fluctuations, thereby inducing corresponding variations in cellular locomotion. This possibility is explored quantitatively here by using the same mathematical model as in the earlier work. The model considers the cells to be in one of three states: some cells moving toward the chemoattractant, some moving away and others in an intermediate 'tumbling' state. The focus was on the tumbling cells since they are the most sensitive to disturbances. Based on previous work, the fractal dimensions of the cells tracked over a length of time were used as indicators of stable or unstable chemotaxis. Results showed that while noise-induced variations in some parameters had only marginal effects on cell motility, other parameters strongly influenced the population movement. In the latter cases the chemically guided movement of the population toward the chemoattractant could, under sufficiently intense noise, become chaotic in certain intervals of time. Significantly, the time intervals for such spontaneous chaos differed from one parameter to another, being contiguous with one another, rather than overlapping. Thus at any point in time there is the likelihood of chaotic instability caused by one or more of the parameters, thereby destabilizing the population as a whole. These observations underscore a the importance of analyzing the effects of noise on bacterial chemosensory kinetics, b limiting the intensity of noise permeating the cells, and c the usefulness of fractal dimensions in aiding such analysis.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"10 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133324755","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":"Bundlet Model for Single-Wall Carbon Nanotubes, Nanocones and Nanohorns","authors":"F. Torrens, G. Castellano","doi":"10.4018/ijcce.2012010105","DOIUrl":"https://doi.org/10.4018/ijcce.2012010105","url":null,"abstract":"This paper discusses the existence of single-wall carbon nanocones (SWNCs), especially nanohorns (SWNHs), in organic solvents in the form of clusters. A theory is developed based on a bundlet model describing their distribution function by size. Phenomena have a unified explanation in bundlet model in which free energy of an SWNC, involved in a cluster, is combined from two components: a volume one, proportional to number of molecules n in a cluster, and a surface one proportional to n1/2. Bundlet model enables describing distribution function of SWNC clusters by size. From purely geometrical differences, bundlet (SWNCs) and droplet (fullerene) models predict different behaviours. The SWNCs of various disclinations are investigated via energetic–structural analyses. Several SWNC’s terminations are studied, which are different among one another because of type of closing structure and arrangement. The packing efficiencies and interaction-energy parameters of SWNCs/SWNHs are intermediate between fullerene and single-wall carbon nanotube (SWNT) clusters; an in-between behaviour is expected. However, the properties of SWNCs, especially SWNHs, are calculated close to SWNTs. The structural asymmetry in the different SWNCs, entirely characterized by their cone angle, distinguishes the properties of some, such as P2.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"10 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124002896","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":"Solvent Effect of Oxygen in the Thermolisys Decomposition of the Acetone Diperoxide","authors":"Mariela I. Profeta, J. R. Romero, L. Leiva, N. Jorge, M. E. G. Vara, E. Castro","doi":"10.4018/ijcce.2011010107","DOIUrl":"https://doi.org/10.4018/ijcce.2011010107","url":null,"abstract":"In this paper, the kinetics of the thermal decomposition reaction of 3,3,6,6-tetramethyl-1,2,4,5 tetroxane (ACDP) is investigated in various oxygen solvents at different temperatures. Linear relationships are observed between the enthalpy and entropy of activation of the unimolecular reactions of those diperoxides. The isokinetic temperature calculated by Leffler’s treatment is 527.2K, which is consistent with the proposed Exner correlation between the logarithm of the rate constant values for the same reaction in each solvent at two temperatures, where the corresponding AŸ value was 523.5K. A true “isokinetic relationship†for the ACDP thermolysis indicates that their reactions constitute a reaction series with similar interaction mechanisms. This can be related to the capacity for hydrogen bonding between the solvent and the diperoxide molecules. The solvanting properties of the media help the peroxidic bond rupture these molecules.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129506427","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":"Wavy Motion of Viscous Bubbly Liquid in Tubes of Orthotropic Material","authors":"Rafael Yusif Amenzadeh, Akperli Reyhan Sayyad, Faig Bakhman Ogli Naghiyev","doi":"10.4018/ijcce.2012010104","DOIUrl":"https://doi.org/10.4018/ijcce.2012010104","url":null,"abstract":"This article investigates the pulsating flow of a compressible two-phase bubble of viscous fluid contained in an elastic orthotropicle direct axis tube. In this work, one-dimensional linear equations have been used. It is assumed that the tube is rigidly attached to the certain environment. In the case of finite length the pressure is applied at the end of its faces. In the limited process, relations obtained for a very long tube. Such a description, in a sense generalizes and strengthens the work of this type. In the numerical experiment a semi-infinite tube with flowing water containing small amount of air bubbles is considered. The influence of volume fraction of bubbles on wave characteristics is determined.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"6 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"117109260","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":"Logistic vs. W-Lambert Information in Quantum Modeling of Enzyme Kinetics","authors":"M. Putz, Ana-Maria Putz","doi":"10.4018/ijcce.2011010104","DOIUrl":"https://doi.org/10.4018/ijcce.2011010104","url":null,"abstract":"In this paper, the authors use the logistic temporal solution of the generalized Michaelis-Menten kinetics to provide a quantum basis for the tunnelling time and energy evaluations of Brownian enzymic reactions. The mono-substrate and mixed inhibition cases are treated and the associated quantum diagrams of the reaction mechanisms are depicted in terms of intermediate enzyme complexes. The methodology is suited for practically controlling the enzymic activity throughout absorption spectroscopy.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"95 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125284346","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":"Influence of γ-Radiation on Optical and Electric Properties of 90Bi2Te3-10Bi2Se3 Doped Films of P-and N-Types Conductivity","authors":"N. M. Abdullayev, Faig Bakhman Ogli Naghiyev, N. Z. Jalilov, N. R. Memmedov, I. T. Mamedova","doi":"10.4018/ijcce.2013010101","DOIUrl":"https://doi.org/10.4018/ijcce.2013010101","url":null,"abstract":"There has been investigated the influence of ?-radiation on absorption spectra in energy range 1A·6.5 eV and temperature dependence of 90Bi2Te3-10Bi2Se3 film conductivity of p-and n-types conductivity within 1A·5 eV. It is established that ?-irradiation of films with intensity ?=1.384 rad/sec brings about the formation of temporary lattice defects.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"25 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125386461","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}