Pub Date : 1900-01-01DOI: 10.4018/ijcce.2011010103
K. Asli, Faig Bakhman Ogli Naghiyev, S. Aliyev, H. H. Asli
This paper compares the computational performance of two numerical methods for two models of Transient Flow. One model was defined by method of the Eulerian based expressed in a method of characteristics “MOC†, finite difference form. The other model was defined by method of Regression. Each method was encoded into an existing hydraulic simulation model. Results indicated that the accuracy of the methods was comparable but that the “MOC†was more computationally efficient for analysis of large water transmission line. Practical investigations in this article have shown mainly this tendency.
{"title":"Modeling of Fluid Interaction Produced by Water Hammer","authors":"K. Asli, Faig Bakhman Ogli Naghiyev, S. Aliyev, H. H. Asli","doi":"10.4018/ijcce.2011010103","DOIUrl":"https://doi.org/10.4018/ijcce.2011010103","url":null,"abstract":"This paper compares the computational performance of two numerical methods for two models of Transient Flow. One model was defined by method of the Eulerian based expressed in a method of characteristics “MOC†, finite difference form. The other model was defined by method of Regression. Each method was encoded into an existing hydraulic simulation model. Results indicated that the accuracy of the methods was comparable but that the “MOC†was more computationally efficient for analysis of large water transmission line. Practical investigations in this article have shown mainly this tendency.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"21 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":"125423195","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 : 1900-01-01DOI: 10.4018/ijcce.2013010104
B. AkhundovMohammed, Sadayev Azber Sh.
Composite materials represent the important class of anisotropic materials. Unlike the previous works of authors in which estimations of long durability of an anisotropic pipe are given within the bounds of criterion of the destruction being generalization of the first theory of durability on the maximal stretching or compressing strain on the account of the process of damageability, in the given work the estimation of long durability is given within the bounds of the structural criterion of durability offered in work of one of the authors. According to him, destruction of a material is defined by the greatest level of the accumulated volume of damageability on some of proper stress-strain states. A problem in revealing stages of scattered destruction of an anisotropic pipe with the use of the simplified variant of criterion of durability, has been solved in the given work.
{"title":"Long Destruction of Structurally Damaged Composite Pipe","authors":"B. AkhundovMohammed, Sadayev Azber Sh.","doi":"10.4018/ijcce.2013010104","DOIUrl":"https://doi.org/10.4018/ijcce.2013010104","url":null,"abstract":"Composite materials represent the important class of anisotropic materials. Unlike the previous works of authors in which estimations of long durability of an anisotropic pipe are given within the bounds of criterion of the destruction being generalization of the first theory of durability on the maximal stretching or compressing strain on the account of the process of damageability, in the given work the estimation of long durability is given within the bounds of the structural criterion of durability offered in work of one of the authors. According to him, destruction of a material is defined by the greatest level of the accumulated volume of damageability on some of proper stress-strain states. A problem in revealing stages of scattered destruction of an anisotropic pipe with the use of the simplified variant of criterion of durability, has been solved in the given work.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"78 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":"121045260","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 : 1900-01-01DOI: 10.4018/ijcce.2012010101
Mary Andino, Mariela I. Profeta, J. M. Romero, N. Jorge, E. Castro
The 2,4-dichlorophenoxyacetic acid (2,4-D) is applied to and recovered from the leaf surfaces of garden bean and corn plants. This paper examines the theoretical study of the 2,4-D IR and UV spectra as well as the determination of its optimized molecular structure. Theoretical calculations are performed at the density functional theory (DFT) levels. The different structural and electronic effects determining the molecular stability of the conformers are discussed in a comparative fashion. The optimized geometry was calculated via the B3LYP method with 6-311G(d,p) and 6-311++G(d,p) basis sets and the FT-IR spectra was calculated by the density functional B3LYP method with the 6-311++G(d,p) basis set. The scaled theoretical wavenumbers show good agreement with the experimental values. A detailed interpretation of the infrared spectra of 2,4-D is reported.
{"title":"Theoretical Studies on the Structure and Spectroscopic Properties of 2, 4-D (2, 4-Diclorofenoxiacetic Acid)","authors":"Mary Andino, Mariela I. Profeta, J. M. Romero, N. Jorge, E. Castro","doi":"10.4018/ijcce.2012010101","DOIUrl":"https://doi.org/10.4018/ijcce.2012010101","url":null,"abstract":"The 2,4-dichlorophenoxyacetic acid (2,4-D) is applied to and recovered from the leaf surfaces of garden bean and corn plants. This paper examines the theoretical study of the 2,4-D IR and UV spectra as well as the determination of its optimized molecular structure. Theoretical calculations are performed at the density functional theory (DFT) levels. The different structural and electronic effects determining the molecular stability of the conformers are discussed in a comparative fashion. The optimized geometry was calculated via the B3LYP method with 6-311G(d,p) and 6-311++G(d,p) basis sets and the FT-IR spectra was calculated by the density functional B3LYP method with the 6-311++G(d,p) basis set. The scaled theoretical wavenumbers show good agreement with the experimental values. A detailed interpretation of the infrared spectra of 2,4-D is reported.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"236 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":"134413461","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 : 1900-01-01DOI: 10.4018/ijcce.2013010102
A. Ghaemi, Mehdi Maghsudi, Fatemeh Hanifpour, M. Samadfam
Uranium is separated from the raffinate of Isfahan's uranium conversion solvent extraction process by means of solvent coated magnetic nanoparticles. These particles were synthesized via chemical co-precipitation and were analyzed by XRD, TEM and TGA methods. The particles' surface were modified with D2EHPA and analyzed with FT-IR method. The results revealed that 0.5 M nitric acid and 25% w/w D2EHPA on nanoparticles gives the maximum uranium extraction yield. The raffinate of the solvent extraction plant can be disposed safely after its uranium content reduces to the allowable values.
{"title":"Preparation of a Uranium Conversion Plant's Nuclear Waste for Final Disposal by Means of Magnetically Assisted Chemical Separation","authors":"A. Ghaemi, Mehdi Maghsudi, Fatemeh Hanifpour, M. Samadfam","doi":"10.4018/ijcce.2013010102","DOIUrl":"https://doi.org/10.4018/ijcce.2013010102","url":null,"abstract":"Uranium is separated from the raffinate of Isfahan's uranium conversion solvent extraction process by means of solvent coated magnetic nanoparticles. These particles were synthesized via chemical co-precipitation and were analyzed by XRD, TEM and TGA methods. The particles' surface were modified with D2EHPA and analyzed with FT-IR method. The results revealed that 0.5 M nitric acid and 25% w/w D2EHPA on nanoparticles gives the maximum uranium extraction yield. The raffinate of the solvent extraction plant can be disposed safely after its uranium content reduces to the allowable values.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"64 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":"114867970","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 : 1900-01-01DOI: 10.4018/ijcce.2011010102
L. Pogliani
Valence molecular connectivity indices are based on the concept of valence delta, d v, that can be derived from general chemical graphs or chemical pseudographs. A general graph or pseudograph has multiple edges and loops and can be used to encode, through the valence delta, chemical entities. Two graph-theoretical concepts derived from chemical pseudographs are the intrinsic (I) and the electrotopological state (E) values, which are the used to define the valence delta of the pseudoconnectivity indices, ?I,S. Complete graphs encode, through a new valence delta, the core electrons of any atoms in a molecule. The connectivity indices, either valence connectivity or pseudoconnectivity, are the starting point to develop the dual connectivity indices. The dual indices show that not only can they assume negative values but also cover a wide range of numerical values. The central parameter of the molecular connectivity theory, the valence delta, defines a completely new set of connectivity indices, which can be distinguished by their configuration and advantageously used to model different properties and activities of compounds.
价电子分子连通性指标是基于价电子δ d v的概念，它可以从一般化学图或化学伪图中推导出来。一般图或伪图有多条边和环路，可以通过价函数来编码化学实体。从化学伪图中衍生出的两个图理论概念是本征值(I)和电拓扑状态值(E)，它们用于定义伪连通性指数的价δ， I,S。完备图通过一个新的价电子来编码分子中任何原子的核心电子。价连通性和伪连通性是建立双连通性指标的起点。双指标表明，它们不仅可以假设为负值，而且涵盖的数值范围很广。分子连通性理论的中心参数价δ定义了一组全新的连通性指标，这些指标可以通过它们的结构来区分，并且有利于用于模拟化合物的不同性质和活性。
{"title":"Graph-Theoretical Indices based on Simple, General and Complete Graphs","authors":"L. Pogliani","doi":"10.4018/ijcce.2011010102","DOIUrl":"https://doi.org/10.4018/ijcce.2011010102","url":null,"abstract":"Valence molecular connectivity indices are based on the concept of valence delta, d v, that can be derived from general chemical graphs or chemical pseudographs. A general graph or pseudograph has multiple edges and loops and can be used to encode, through the valence delta, chemical entities. Two graph-theoretical concepts derived from chemical pseudographs are the intrinsic (I) and the electrotopological state (E) values, which are the used to define the valence delta of the pseudoconnectivity indices, ?I,S. Complete graphs encode, through a new valence delta, the core electrons of any atoms in a molecule. The connectivity indices, either valence connectivity or pseudoconnectivity, are the starting point to develop the dual connectivity indices. The dual indices show that not only can they assume negative values but also cover a wide range of numerical values. The central parameter of the molecular connectivity theory, the valence delta, defines a completely new set of connectivity indices, which can be distinguished by their configuration and advantageously used to model different properties and activities of compounds.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"2 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":"134375729","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 : 1900-01-01DOI: 10.4018/IJCCE.2015010103
Shyantani Maiti, Sanjay Ram, Somnath Pal
The first step to predict the outcome of a chemical reaction is to classify existing chemical reactions, on the basis of which possible outcome of unknown reaction can be predicted. There are two approaches for classification of chemical reactions: Model-Driven and Data-Driven. In model-driven approach, chemical structures are usually stored in a computer as molecular graphs. Such graphs can also be represented as matrices. The most preferred matrix representation to store molecular graph is Bond-Electron matrix BE-matrix. The Reaction matrix R-matrix of a chemical reaction can be obtained from the BE-matrices of educts and products was shown by Ugi and his co-workers. Ugi's Scheme comprises of 30 reaction classes according to which reactions can be classified, but in spite of such reaction classes there were several reactions which could not be classified. About 4000 reactions were studied in this work from The Chemical Thesaurus a chemical reaction database and accordingly 24 new classes have emerged which led to the extension of Ugi's Scheme. An efficient algorithm based on the extended Ugi's scheme have been developed for classification of chemical reactions. Reaction matrices being symmetric, matrix implementation of extended Ugi's scheme using conventional upper/lower tri-angular matrix is of On2 in terms of space complexity. Time complexity of similar matrix implementation is On2 in worst case. The authors' proposed algorithm uses two fixed size look-up tables in a novel way and requires constant space complexity. Worst case time complexity of their algorithm although still On2 but it outperforms conventional matrix implementation when number of atoms or components in the chemical reaction is 4 or more.
预测化学反应结果的第一步是对现有的化学反应进行分类，在此基础上预测未知反应的可能结果。化学反应的分类有两种方法:模型驱动和数据驱动。在模型驱动方法中，化学结构通常以分子图的形式存储在计算机中。这样的图也可以表示为矩阵。存储分子图的首选矩阵表示是键-电子矩阵be -矩阵。Ugi和他的同事证明了化学反应的反应矩阵r -矩阵可以由产出物和产物的be矩阵得到。Ugi的方案包括30个反应类别，根据这些反应类别可以对反应进行分类，但尽管有这些反应类别，仍有几个反应无法分类。在这项工作中，研究了化学反应数据库The Chemical Thesaurus中的大约4000个反应，并相应地出现了24个新的类，这导致了Ugi计划的扩展。基于扩展的Ugi方案，提出了一种有效的化学反应分类算法。反应矩阵是对称的，使用常规上下三角矩阵的扩展Ugi方案的矩阵实现在空间复杂度上是On2。在最坏情况下，相似矩阵实现的时间复杂度为On2。作者提出的算法以一种新颖的方式使用两个固定大小的查找表，并且需要恒定的空间复杂度。最坏情况下，他们的算法的时间复杂度虽然仍然是On2，但它优于传统的矩阵实现，当化学反应中的原子或成分的数量是4或更多。
{"title":"Extension of Ugi's Scheme for Model-Driven Classification of Chemical Reactions","authors":"Shyantani Maiti, Sanjay Ram, Somnath Pal","doi":"10.4018/IJCCE.2015010103","DOIUrl":"https://doi.org/10.4018/IJCCE.2015010103","url":null,"abstract":"The first step to predict the outcome of a chemical reaction is to classify existing chemical reactions, on the basis of which possible outcome of unknown reaction can be predicted. There are two approaches for classification of chemical reactions: Model-Driven and Data-Driven. In model-driven approach, chemical structures are usually stored in a computer as molecular graphs. Such graphs can also be represented as matrices. The most preferred matrix representation to store molecular graph is Bond-Electron matrix BE-matrix. The Reaction matrix R-matrix of a chemical reaction can be obtained from the BE-matrices of educts and products was shown by Ugi and his co-workers. Ugi's Scheme comprises of 30 reaction classes according to which reactions can be classified, but in spite of such reaction classes there were several reactions which could not be classified. About 4000 reactions were studied in this work from The Chemical Thesaurus a chemical reaction database and accordingly 24 new classes have emerged which led to the extension of Ugi's Scheme. An efficient algorithm based on the extended Ugi's scheme have been developed for classification of chemical reactions. Reaction matrices being symmetric, matrix implementation of extended Ugi's scheme using conventional upper/lower tri-angular matrix is of On2 in terms of space complexity. Time complexity of similar matrix implementation is On2 in worst case. The authors' proposed algorithm uses two fixed size look-up tables in a novel way and requires constant space complexity. Worst case time complexity of their algorithm although still On2 but it outperforms conventional matrix implementation when number of atoms or components in the chemical reaction is 4 or more.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"96 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":"123861049","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":"Systematics of Anomalies in the Filling of Electron Orbitals of Chemical Elements","authors":"G. Zhizhin","doi":"10.4018/IJCCE.2017010104","DOIUrl":"https://doi.org/10.4018/IJCCE.2017010104","url":null,"abstract":"Thisarticleexaminesthesystematizedanddefinedlawsofanomaliesinthefillingoftheelectronic orbitalsoftheperiodictableofchemicalelements.Theparticularsofthechemicalcompoundscaused bytheseanomalies investigated.It isshownthat thedeviationfromtheacceptedorderoffilling electronorbitalscontribute toanincreasein theactivityof theelements.Asaresult,amongthe anomalouselementsaresoimportantforuselementssuchascopper,silver,gold,platinum,uranium, andothers.Theanomalouselementsparticipatinginthecreationofcomplexchemicalcompounds leadtomoleculesofhigherdimension. KEywORdS Anomalies, Atom, Chemical Bond, Chemical Element, Electron, Energy Level, Molecule","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"7 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":"123886917","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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