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

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Laminar Mixed Convection in Two Concentric Vertical Cylinders 两个同心垂直圆柱体中的层流混合对流
Int. J. Chemoinformatics Chem. Eng. Pub Date : 1900-01-01 DOI: 10.4018/IJCCE.2016010103
A. Hadjadj, S. Maamir
{"title":"Laminar Mixed Convection in Two Concentric Vertical Cylinders","authors":"A. Hadjadj, S. Maamir","doi":"10.4018/IJCCE.2016010103","DOIUrl":"https://doi.org/10.4018/IJCCE.2016010103","url":null,"abstract":"The flow patterns and heat transfer have been studied numerically for contained air in the space formed by two vertical concentric cylinders. The inner cylinder rotates about its vertical axis and the outer cylinder is kept stationary. This geometry simulates, for example, the gaps at the ends of the rotor of vertical electric motors. The results facilitate the thermal design of such devices. The governing equations for velocity and temperature are solved by finite volume techniques in which the SIMPLE algorithm is incorporated. Results are presented for a range of Reynolds numbers Re and for various values of aspect ratio. It has been found that for high values of Re, the flow is dominated by centrifugal forces whereas for low values of Re the flow is dominated by gravitational buoyancy. To facilitate the use of results for design, some correlations were developed which represent the heat transfer coefficient as a continuous function of the investigated independents parameters.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"9 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":"126412768","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}
引用次数: 0
Modeling, Simulation, and Thermally Optimization of Thermally-Coupled Distillation Columns 热耦合精馏塔的建模、仿真和热优化
Int. J. Chemoinformatics Chem. Eng. Pub Date : 1900-01-01 DOI: 10.4018/IJCCE.2016010101
F. Safari, A. Mehrabani-Zeinabad
{"title":"Modeling, Simulation, and Thermally Optimization of Thermally-Coupled Distillation Columns","authors":"F. Safari, A. Mehrabani-Zeinabad","doi":"10.4018/IJCCE.2016010101","DOIUrl":"https://doi.org/10.4018/IJCCE.2016010101","url":null,"abstract":"Distillation is one of the most widely used separation units that consumes the largest amount of energy in chemical and petrochemical industries. Heat integration of thermally coupled distillation column is one of the methods to reduce energy-consumption. This paper provides a comparison between two simple columns with direct configuration and thermally coupled distillation column with direct sequence backward integration arrangement for separation of a ternary mixture based on energy-consumption. The influence of changing numbers of first and second column trays on heating and cooling rate of each column are investigated based on a developed mathematical model using conservation law of mass and energy and bubble-point method. The average relative error between calculated and industrial temperatures in some trays is about 0.74%. The condenser duty of high pressure column is about 9.73×109 kJ/h to provide heating of low pressure column. According to the simulation results, the thermally coupled construction saves energy about 50% more.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"50 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":"121583429","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}
引用次数: 0
Application of Molecular Topology to the Prediction of Water Quality Indices of Alkylphenol Pollutants 分子拓扑学在烷基酚污染物水质指标预测中的应用
Int. J. Chemoinformatics Chem. Eng. Pub Date : 1900-01-01 DOI: 10.4018/ijcce.2011010101
J. Gálvez, M. Parreño, J. Pla, Jaime Sánchez, María Gálvez-Llompart, S. Navarro, R. García-Domènech
{"title":"Application of Molecular Topology to the Prediction of Water Quality Indices of Alkylphenol Pollutants","authors":"J. Gálvez, M. Parreño, J. Pla, Jaime Sánchez, María Gálvez-Llompart, S. Navarro, R. García-Domènech","doi":"10.4018/ijcce.2011010101","DOIUrl":"https://doi.org/10.4018/ijcce.2011010101","url":null,"abstract":"In this paper, topological-mathematical models based on multilineal regression analysis have been built as a model of the degradability of 26 alkylphenols through the Chemical Oxygen Demand (COD) and Biochemical Oxigen Demand (BOD5). Two models with three-variable were selected (r2= 0.8793 and q2=0.8075 for log(1/COD) and r2= 0.8928 and q2=0.8327 for log(1/BOD5). The models were validated by cross-validation, internal validation and randomization tests. The results, which stand in good accordance with the obtained results, confirm the robustness of the method.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"136 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":"127211601","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}
引用次数: 15
Covalent Radii and New Applications 共价半径及其新应用
Int. J. Chemoinformatics Chem. Eng. Pub Date : 1900-01-01 DOI: 10.4018/IJCCE.2018010103
Yonghe Zhang
{"title":"Covalent Radii and New Applications","authors":"Yonghe Zhang","doi":"10.4018/IJCCE.2018010103","DOIUrl":"https://doi.org/10.4018/IJCCE.2018010103","url":null,"abstract":"","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"15 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":"131732040","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}
引用次数: 1
Renewable Energy Consumption and its Impact on Economic Growth of OPEC Members 欧佩克成员国可再生能源消费及其对经济增长的影响
Int. J. Chemoinformatics Chem. Eng. Pub Date : 1900-01-01 DOI: 10.4018/IJCCE.2017010103
Mohamad Ali Dehghan Tafti, Ahad Mottaghitalab
{"title":"Renewable Energy Consumption and its Impact on Economic Growth of OPEC Members","authors":"Mohamad Ali Dehghan Tafti, Ahad Mottaghitalab","doi":"10.4018/IJCCE.2017010103","DOIUrl":"https://doi.org/10.4018/IJCCE.2017010103","url":null,"abstract":"","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"67 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":"127997111","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}
引用次数: 1
Graphene-Based Sensors for Monitoring Strain: A First-Principles Density Functional Theory Analysis 基于石墨烯的应变监测传感器:第一性原理密度泛函理论分析
Int. J. Chemoinformatics Chem. Eng. Pub Date : 1900-01-01 DOI: 10.4018/ijcce.2013010106
M. Mirnezhad, R. Ansari, H. Rouhi, M. Faghihnasiri
{"title":"Graphene-Based Sensors for Monitoring Strain: A First-Principles Density Functional Theory Analysis","authors":"M. Mirnezhad, R. Ansari, H. Rouhi, M. Faghihnasiri","doi":"10.4018/ijcce.2013010106","DOIUrl":"https://doi.org/10.4018/ijcce.2013010106","url":null,"abstract":"The application of graphene as a nanosensor in measuring strain through its band structure around the Fermi level is investigated in this paper. The mechanical properties of graphene as well as its electronic structure are determined by using the density functional theory calculations within the framework of generalized gradient approximation. In the case of electronic properties, the simulations are applied for symmetrical and asymmetrical strain distributions in elastic range; also the tight-binding approach is implemented to verify the results. It is indicated that the energy band gap does not change with the symmetrical strain distribution but depend on the asymmetric strain distribution, increasing strain leads to band gap opening around the Fermi level.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"18 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":"131624344","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}
引用次数: 5
Capability of Bacterial Cellulose Membrane in Release of Doxycycline 细菌纤维素膜对强力霉素的释放能力
Int. J. Chemoinformatics Chem. Eng. Pub Date : 1900-01-01 DOI: 10.4018/IJCCE.2016010104
M. Salehi, Masomeh Jahani Kadusarai, M. A. Dogolsar
{"title":"Capability of Bacterial Cellulose Membrane in Release of Doxycycline","authors":"M. Salehi, Masomeh Jahani Kadusarai, M. A. Dogolsar","doi":"10.4018/IJCCE.2016010104","DOIUrl":"https://doi.org/10.4018/IJCCE.2016010104","url":null,"abstract":"Bacterial cellulose produced by Gluconacetobacter xylinus is an advantage bacterial product cause of its unique properties, could be used as an ideal dress. The aim of this study was to consider the capability of this biomaterial in release of doxycycline. Proving of this capability provided the outline for production of a dressing containing antibiotic. In this study, bacterial cellulose was synthesized by G.xylinus and loaded from doxycycline then release process was considered in dilute water and buffer phosphate saline. UV-visible spectrophotometry method was applied to measuring the concentration of released drug. Bacterial cellulose structure of chemical was confirmed by Fourier Transform Infrared spectroscopy. Release of doxycycline in dilute water and phosphate saline buffer reach to 73.25% and 94.9%, respectively. Because of more released in buffer solution, peer that process of releasing exhibit exactly results. Results of this study provided the ground for future research on supplying an ideal dressing from this microbial product.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"5 5 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":"130234382","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}
引用次数: 1
A Hybrid Approach Based on Self-Organizing Neural Networks and the K-Nearest Neighbors Method to Study Molecular Similarity 基于自组织神经网络和k近邻方法的分子相似性研究
Int. J. Chemoinformatics Chem. Eng. Pub Date : 1900-01-01 DOI: 10.4018/ijcce.2011010106
Abdelmalek Amine, Z. Elberrichi, M. Simonet, A. Rahmouni
{"title":"A Hybrid Approach Based on Self-Organizing Neural Networks and the K-Nearest Neighbors Method to Study Molecular Similarity","authors":"Abdelmalek Amine, Z. Elberrichi, M. Simonet, A. Rahmouni","doi":"10.4018/ijcce.2011010106","DOIUrl":"https://doi.org/10.4018/ijcce.2011010106","url":null,"abstract":"The “Molecular Similarity Principle†states that structurally similar molecules tend to have similar properties—physicochemical and biological. The question then is how to define “structural similarity†algorithmically and confirm its usefulness. Within this framework, research by similarity is registered, which is a practical approach to identify molecule candidates (to become drugs or medicines) from databases or virtual chemical libraries by comparing the compounds two by two. Many statistical models and learning tools have been developed to correlate the molecules’ structure with their chemical, physical or biological properties. The role of data mining in chemistry is to evaluate “hidden†information in a set of chemical data. Each molecule is represented by a vector of great dimension (using molecular descriptors), the applying a learning algorithm on these vectors. In this paper, the authors study the molecular similarity using a hybrid approach based on Self-Organizing Neural Networks and Knn Method.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"10 4 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":"123697538","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}
引用次数: 14
Noise-Induced Stability Analysis of a Capillary Flow Microreactor with Mixing by Radial Diffusion of Laminar Flow Profiles 层流型径向扩散混合毛细管流微反应器的噪声稳定性分析
Int. J. Chemoinformatics Chem. Eng. Pub Date : 1900-01-01 DOI: 10.4018/IJCCE.2015010101
P. Patnaik
{"title":"Noise-Induced Stability Analysis of a Capillary Flow Microreactor with Mixing by Radial Diffusion of Laminar Flow Profiles","authors":"P. Patnaik","doi":"10.4018/IJCCE.2015010101","DOIUrl":"https://doi.org/10.4018/IJCCE.2015010101","url":null,"abstract":"To overcome the problem of fluid mixing in capillary tubes, the induction of radial diffusion of laminar flow profiles RDLFP was proposed recently, together with a mathematical. Since, under realistic conditions, continuous flow capillary reactors are influenced by noise in the feed streams, the stability of such a reactor for a system of three liquids was analyzed through its largest Lyapunov exponents. Simulations showed that although the aim of RDLFP is to improve mixing, poorly mixed microreactors are more robust to the influx of noise than well-mixed tubes. Therefore, these contrasting requirements have to be balanced to decide the besy operating conditions. Multi-component noise in multi-fluid systems can also induce stochastic resonance, which may either enhance or reduce stability. Thus, it is important and useful to filter the noise judiciously to promote reactor stability.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"17 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":"126059897","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}
引用次数: 3
Process Synthesis and the G-H Space for Analysing and Optimising Biomass Gasification 生物质气化过程综合及G-H空间分析与优化
Int. J. Chemoinformatics Chem. Eng. Pub Date : 1900-01-01 DOI: 10.4018/IJCCE.2018010102
L. Ngubevana
{"title":"Process Synthesis and the G-H Space for Analysing and Optimising Biomass Gasification","authors":"L. Ngubevana","doi":"10.4018/IJCCE.2018010102","DOIUrl":"https://doi.org/10.4018/IJCCE.2018010102","url":null,"abstract":"Biomassisakeysourceofenergytopowertheworld’sgrowinghungerforenergy,whilstreplacing fossilfuelsasthefightagainstgreenhousegasemissionsintensifies.Thishasledtoasignificant focusonnotonlyusingbiomassasasourceofenergy,butalsoontheneedtouseitoptimally.Using graphicalmethodsinprocesssynthesisandusingthermodynamicregionsintheEnthalpy-Gibbsfree energy(g-h)spacehasalsobecomeafast-growingresearchfield.Theapproachusedinthisarticleto optimisetheconversionofbiomassandminimisecarbondioxideproductionandenergyconsumption showsthatthebestplacetooperatethebiomassgasificationprocessisinaregionwhereheatand workarerequiredtobeaddedtotheprocess.Usingtheg-happroachallowsonetodeterminewhether ornotheatatanappropriatetemperatureissufficienttomeettheworkrequirementsofachemical processandidentifyanoptimumpointinthegasificationregionwheretheworkrequirementsofthe processiszero,nocarbondioxideemissionsandaminimumamountofheatisrequiredtobeadded. KEywORdS Biomass Gasification, Enthalpy-Gibbs Free Energy, Graphical Methods, Optimisation, Process Design","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":"124041048","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}
引用次数: 0
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