Pub Date : 2022-07-08DOI: 10.1142/s204768412250018x
S. Aggarwal, M. Anand
{"title":"Modulation of the Electronic and Magnetic Properties of Pyridinic N-Doped Graphene with Ni/Cr","authors":"S. Aggarwal, M. Anand","doi":"10.1142/s204768412250018x","DOIUrl":"https://doi.org/10.1142/s204768412250018x","url":null,"abstract":"","PeriodicalId":45186,"journal":{"name":"International Journal of Computational Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2022-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46465380","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 : 2022-06-24DOI: 10.1142/s2047684122500142
N.J. Burkhanova, I. Nurgaliev, V. N. Rakhmanova, S. Rashidova
{"title":"Computer simulation of sulfated chitosan derivatives","authors":"N.J. Burkhanova, I. Nurgaliev, V. N. Rakhmanova, S. Rashidova","doi":"10.1142/s2047684122500142","DOIUrl":"https://doi.org/10.1142/s2047684122500142","url":null,"abstract":"","PeriodicalId":45186,"journal":{"name":"International Journal of Computational Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2022-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43029820","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 : 2022-06-24DOI: 10.1142/s2047684122500154
Chi Ma, H. Zhao, Yan Li
{"title":"Effect of pyrolysis parameters on mechanical properties of polymer derived ceramics","authors":"Chi Ma, H. Zhao, Yan Li","doi":"10.1142/s2047684122500154","DOIUrl":"https://doi.org/10.1142/s2047684122500154","url":null,"abstract":"","PeriodicalId":45186,"journal":{"name":"International Journal of Computational Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2022-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45556859","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 : 2022-05-25DOI: 10.1142/s2047684122500117
H. Chabba, Meryem Taoufiki, Abdrahim Barroug, A. Jouaiti, D. Dafir
{"title":"Atomistic nanoindentation study of al-mg intermetallic compounds, based on molecular dynamics simulation","authors":"H. Chabba, Meryem Taoufiki, Abdrahim Barroug, A. Jouaiti, D. Dafir","doi":"10.1142/s2047684122500117","DOIUrl":"https://doi.org/10.1142/s2047684122500117","url":null,"abstract":"","PeriodicalId":45186,"journal":{"name":"International Journal of Computational Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2022-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42123121","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 : 2022-05-06DOI: 10.1142/s2047684122500051
Aman Yadav, Ashok Kumar, Kamal Sharma, A. K. Pandey
Molecular dynamics (MD) simulations permit copying methodical differences of mechanical and interfacial properties outside the scope of experimental approaches. This paper reviews the effect of graphene on the mechanical properties such as Young’s modulus, shear modulus, ultimate tensile strength and Young’s modulus of epoxy nanocomposites via MD simulations. In MD simulation arrangement, the computational techniques are studied for dissimilar qualities of mixing a polymer matrix with graphene as the nanofiller. Subsequently, numerous papers are discussed involving graphene and its polymer nanocomposites. Furthermore, advances in molecular modeling, simulation of graphene and their nanocomposites are deliberated by considering feature charge graphene assemblies, aspect ratio, weight fraction, atomic density, molecular energy and density effect as the primary factors. It was concluded from investigations that their mechanical properties as well as interfacial properties are suitable for scientific applications.
{"title":"Influence of various functional groups in graphene on the mechanical and interfacial properties of epoxy nanocomposites: A review on molecular modeling and MD simulations","authors":"Aman Yadav, Ashok Kumar, Kamal Sharma, A. K. Pandey","doi":"10.1142/s2047684122500051","DOIUrl":"https://doi.org/10.1142/s2047684122500051","url":null,"abstract":"Molecular dynamics (MD) simulations permit copying methodical differences of mechanical and interfacial properties outside the scope of experimental approaches. This paper reviews the effect of graphene on the mechanical properties such as Young’s modulus, shear modulus, ultimate tensile strength and Young’s modulus of epoxy nanocomposites via MD simulations. In MD simulation arrangement, the computational techniques are studied for dissimilar qualities of mixing a polymer matrix with graphene as the nanofiller. Subsequently, numerous papers are discussed involving graphene and its polymer nanocomposites. Furthermore, advances in molecular modeling, simulation of graphene and their nanocomposites are deliberated by considering feature charge graphene assemblies, aspect ratio, weight fraction, atomic density, molecular energy and density effect as the primary factors. It was concluded from investigations that their mechanical properties as well as interfacial properties are suitable for scientific applications.","PeriodicalId":45186,"journal":{"name":"International Journal of Computational Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2022-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49146683","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 : 2022-05-05DOI: 10.1142/s2047684122500099
Asha S. Kotnurkar, Vijaylaxmi T. Talawar
{"title":"Bioconvection Peristaltic Transport of Williamson Hybrid Nano Fluid with Motile Microorganism, Ohmic Heating, and Entropy Generation through an Endoscope","authors":"Asha S. Kotnurkar, Vijaylaxmi T. Talawar","doi":"10.1142/s2047684122500099","DOIUrl":"https://doi.org/10.1142/s2047684122500099","url":null,"abstract":"","PeriodicalId":45186,"journal":{"name":"International Journal of Computational Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2022-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45486403","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 : 2022-04-18DOI: 10.1142/s204768412250004x
M. Asadipoor, M. Asadipour, J. Kadkhodapour, A. Pourkamali Anaraki
Purpose: In this work, the influences of different field operating parameters (pH and partial pressure of H2S) and crack types (isolated and cluster cracks) are investigated on the distribution of hydrogen concentration in pipeline steel. Design/methodology/approach: A numerical simulation based on the finite element method was performed using the COMSOL Multiphysics software to achieve the objectives. Findings: Hydrogen concentration and total hydrogen flux are increased when pH decreases and [Formula: see text] increases. Besides, the crack flanks are the most appropriate areas for hydrogen diffusion. Accordingly, the areas including step-wise cracking absorb more atomic hydrogen, and the space between the upper surface of the crack and the outer wall is no longer protected. Furthermore, the computational results reveal how a blister on the top of a cluster crack can be crucial by providing enough area for hydrogen to diffuse, and the area between the crack top surface and the outer wall could no longer be protected from hydrogen flux. Originality: Evaluation of hydrogen concentration in different areas of isolated and cluster cracks under different field operating conditions (pH and [Formula: see text] is not yet understood, which is discussed in this study.
{"title":"Simulation of hydrogen diffusion in pipeline steel under pre-cracks and sour environment","authors":"M. Asadipoor, M. Asadipour, J. Kadkhodapour, A. Pourkamali Anaraki","doi":"10.1142/s204768412250004x","DOIUrl":"https://doi.org/10.1142/s204768412250004x","url":null,"abstract":"Purpose: In this work, the influences of different field operating parameters (pH and partial pressure of H2S) and crack types (isolated and cluster cracks) are investigated on the distribution of hydrogen concentration in pipeline steel. Design/methodology/approach: A numerical simulation based on the finite element method was performed using the COMSOL Multiphysics software to achieve the objectives. Findings: Hydrogen concentration and total hydrogen flux are increased when pH decreases and [Formula: see text] increases. Besides, the crack flanks are the most appropriate areas for hydrogen diffusion. Accordingly, the areas including step-wise cracking absorb more atomic hydrogen, and the space between the upper surface of the crack and the outer wall is no longer protected. Furthermore, the computational results reveal how a blister on the top of a cluster crack can be crucial by providing enough area for hydrogen to diffuse, and the area between the crack top surface and the outer wall could no longer be protected from hydrogen flux. Originality: Evaluation of hydrogen concentration in different areas of isolated and cluster cracks under different field operating conditions (pH and [Formula: see text] is not yet understood, which is discussed in this study.","PeriodicalId":45186,"journal":{"name":"International Journal of Computational Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2022-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44828246","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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