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":" ","pages":""},"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":" ","pages":""},"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":" ","pages":""},"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}
Pub Date : 2022-04-18DOI: 10.1142/s2047684122500087
M. A. Pamungkas, Anisa Widyaningrum, Istiroyah
{"title":"Reactive Molecular Dynamic Simulations of Hydrogenation Process of Amorphous Silicon Nitride","authors":"M. A. Pamungkas, Anisa Widyaningrum, Istiroyah","doi":"10.1142/s2047684122500087","DOIUrl":"https://doi.org/10.1142/s2047684122500087","url":null,"abstract":"","PeriodicalId":45186,"journal":{"name":"International Journal of Computational Materials Science and Engineering","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2022-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43952744","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/s2047684122500075
B. Mahfoud
{"title":"Simulation of Magnetic Field Effect on Heat Transfer Enhancement of Swirling Nanofluid","authors":"B. Mahfoud","doi":"10.1142/s2047684122500075","DOIUrl":"https://doi.org/10.1142/s2047684122500075","url":null,"abstract":"","PeriodicalId":45186,"journal":{"name":"International Journal of Computational Materials Science and Engineering","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2022-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47264293","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/s2047684122500063
G. Kishore Chowdari, Dr D V V Krishna Prasad, S. Devireddy
{"title":"A Micromechanical and Numerical Model for Effective Thermal Conductivity of Areca Fiber and Coconut Shell Particulate Reinforced Hybrid Composites","authors":"G. Kishore Chowdari, Dr D V V Krishna Prasad, S. Devireddy","doi":"10.1142/s2047684122500063","DOIUrl":"https://doi.org/10.1142/s2047684122500063","url":null,"abstract":"","PeriodicalId":45186,"journal":{"name":"International Journal of Computational Materials Science and Engineering","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2022-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46823641","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 : 2022-03-28DOI: 10.1142/s2047684122500026
R. Lianngenga, J. Lalvohbika, S. Singh
The problems of elastic wave propagation in the micropolar porous materials have been attempted under the interaction of micro-rotation tensor and porous distribution in this material. We obtain the existence of three coupled longitudinal and two coupled shear waves propagating with different phase speeds. Numerically, the phase speed and attenuation of five basic waves are computed. We consider the incident plane waves at the boundary of micropolar porous materials, then the dispersive nature of the incident waves is studied and the existence of critical angle for the incident shear wave is found. The amplitude and energy ratios of various reflected waves for the incident coupled longitudinal and shear waves are obtained analytically and numerically. Further, the influence of different material parameters is studied using dispersion relation and the relevant numerical values.
{"title":"Incident waves at the surface of micropolar porous materials","authors":"R. Lianngenga, J. Lalvohbika, S. Singh","doi":"10.1142/s2047684122500026","DOIUrl":"https://doi.org/10.1142/s2047684122500026","url":null,"abstract":"The problems of elastic wave propagation in the micropolar porous materials have been attempted under the interaction of micro-rotation tensor and porous distribution in this material. We obtain the existence of three coupled longitudinal and two coupled shear waves propagating with different phase speeds. Numerically, the phase speed and attenuation of five basic waves are computed. We consider the incident plane waves at the boundary of micropolar porous materials, then the dispersive nature of the incident waves is studied and the existence of critical angle for the incident shear wave is found. The amplitude and energy ratios of various reflected waves for the incident coupled longitudinal and shear waves are obtained analytically and numerically. Further, the influence of different material parameters is studied using dispersion relation and the relevant numerical values.","PeriodicalId":45186,"journal":{"name":"International Journal of Computational Materials Science and Engineering","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2022-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43673201","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 : 2022-03-15DOI: 10.1142/s2047684122500038
V. Salomoni, N. De Marchi
The non-Darcian flow and solute transport in geometrically nonlinear porous media are modeled with Riesz derivative solved via Simpson’s rule or treated through the Grünwald–Letnikow definition and subsequently discretized via Finite Difference schemes when considering anomalous diffusion, nonlinear diffusion, or anomalous solute advection–dispersion, respectively. Particularly, the standard diffusion and advection–dispersion equations are converted into fractional equations to take into account memory effects as well as non-Fickian dispersion processes. Hence, a 3D hydro-mechanical model accounting for geometric nonlinearities is correspondingly developed including the fractional diffusion–advection–dispersion equations (FRADEs) and a series of one-dimensional analyses are performed with validation purposes.
{"title":"A fractional approach to fluid flow and solute transport within deformable saturated porous media","authors":"V. Salomoni, N. De Marchi","doi":"10.1142/s2047684122500038","DOIUrl":"https://doi.org/10.1142/s2047684122500038","url":null,"abstract":"The non-Darcian flow and solute transport in geometrically nonlinear porous media are modeled with Riesz derivative solved via Simpson’s rule or treated through the Grünwald–Letnikow definition and subsequently discretized via Finite Difference schemes when considering anomalous diffusion, nonlinear diffusion, or anomalous solute advection–dispersion, respectively. Particularly, the standard diffusion and advection–dispersion equations are converted into fractional equations to take into account memory effects as well as non-Fickian dispersion processes. Hence, a 3D hydro-mechanical model accounting for geometric nonlinearities is correspondingly developed including the fractional diffusion–advection–dispersion equations (FRADEs) and a series of one-dimensional analyses are performed with validation purposes.","PeriodicalId":45186,"journal":{"name":"International Journal of Computational Materials Science and Engineering","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2022-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42068159","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 : 2022-02-16DOI: 10.1142/s2047684122500014
Rahul Kumar, S. Khare
The purpose of this study is to determine the natural frequencies of functionally graded (FG) porous circular plates while taking into account the uniform and nonuniform porosity distribution in the thickness direction. The material properties of FG plates are assumed to be varying continuously in the thickness direction. The material properties are calculated based on Voigt’s micro-mechanical model taking power law distribution method with arbitrary power index. The mathematical model of the FG circular porous plate is based on the first-order shear deformation theory (FSDT). The motion of equations is derived using Hamilton’s energy principle and the Differential Quadrature Method (DQM) is applied to solve this equation. Convergence studies with respect to the number of nodes are used to validate the established solution methodology for nondimensional frequencies of FG circular plates. The nondimensional frequency for the FG circular plate is calculated and compared to the existing literature results. The effects of the thickness to radius ratio, material parameters, porosity distribution, and boundary conditions on the fundamental frequency for FG porous circular plates are also discussed in detail.
{"title":"Effect of uniform and nonuniform porosity on free vibration of functionally graded circular plate","authors":"Rahul Kumar, S. Khare","doi":"10.1142/s2047684122500014","DOIUrl":"https://doi.org/10.1142/s2047684122500014","url":null,"abstract":"The purpose of this study is to determine the natural frequencies of functionally graded (FG) porous circular plates while taking into account the uniform and nonuniform porosity distribution in the thickness direction. The material properties of FG plates are assumed to be varying continuously in the thickness direction. The material properties are calculated based on Voigt’s micro-mechanical model taking power law distribution method with arbitrary power index. The mathematical model of the FG circular porous plate is based on the first-order shear deformation theory (FSDT). The motion of equations is derived using Hamilton’s energy principle and the Differential Quadrature Method (DQM) is applied to solve this equation. Convergence studies with respect to the number of nodes are used to validate the established solution methodology for nondimensional frequencies of FG circular plates. The nondimensional frequency for the FG circular plate is calculated and compared to the existing literature results. The effects of the thickness to radius ratio, material parameters, porosity distribution, and boundary conditions on the fundamental frequency for FG porous circular plates are also discussed in detail.","PeriodicalId":45186,"journal":{"name":"International Journal of Computational Materials Science and Engineering","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2022-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43778164","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 : 2021-12-22DOI: 10.1142/s2047684121500317
Narendra Kumar Jha, Santosh Kumar, Srihari Dodla
Optimum waviness of carbon nanotubes (CNTs) inside a matrix composite beam and composite bridge is endeavor to obtain its utmost natural frequencies considering a volume fraction of CNTs. 3D FE model of the beam is generated via ABAQUS along with Python programming and thereafter to calculate an optimal waviness under encastre boundary conditions and different vibration modes. The effect of waviness and the number of waves on mode shapes, natural frequency, and corresponding stiffness of a beam are examined, and the outcomes are compared to those of a pure polymer beam, straight CNT-based composite beam and nanobridge value. It was decided to conduct a convergence analysis and the optimum value of the number of elements and nodes was studied and found that 19666 nodes are reliable to give correct results. The FE analysis results reveal that the waviness effect of CNTs significantly depends on mode shapes. The fundamental natural frequency, as well as other related vibrational properties, is observed to be enhanced. By decreasing the waviness from 50 to 25, there is an increment in natural frequency in the 3rd mode by 68.68, 5th mode by 44.6 and 6th mode by 62.4, but in other modes, there is negligible difference. When single-wave CNTs were compared, the sine wave produced more frequency in the third mode by 206.03, 4th mode by 199.8 and 6th mode by 478.6[Formula: see text]Hz. After comparing the results of different waviness types, single sine waviness, multi-waved CNTs, straight CNTs and neat matrix, it is found that for the highest value of waviness of CNT fiber-based nanocomposites, the natural frequency of CNT-reinforced nanocomposite reaches the frequency of the neat matrix and further adding of CNTs does not increase the value of frequency. The result showed that the finite element model (FEM) is a good simulation of the vibratory system.
{"title":"3D waviness effect of carbon nanotubes on fundamental natural frequency and modeling of resonance of nanocomposite structure","authors":"Narendra Kumar Jha, Santosh Kumar, Srihari Dodla","doi":"10.1142/s2047684121500317","DOIUrl":"https://doi.org/10.1142/s2047684121500317","url":null,"abstract":"Optimum waviness of carbon nanotubes (CNTs) inside a matrix composite beam and composite bridge is endeavor to obtain its utmost natural frequencies considering a volume fraction of CNTs. 3D FE model of the beam is generated via ABAQUS along with Python programming and thereafter to calculate an optimal waviness under encastre boundary conditions and different vibration modes. The effect of waviness and the number of waves on mode shapes, natural frequency, and corresponding stiffness of a beam are examined, and the outcomes are compared to those of a pure polymer beam, straight CNT-based composite beam and nanobridge value. It was decided to conduct a convergence analysis and the optimum value of the number of elements and nodes was studied and found that 19666 nodes are reliable to give correct results. The FE analysis results reveal that the waviness effect of CNTs significantly depends on mode shapes. The fundamental natural frequency, as well as other related vibrational properties, is observed to be enhanced. By decreasing the waviness from 50 to 25, there is an increment in natural frequency in the 3rd mode by 68.68, 5th mode by 44.6 and 6th mode by 62.4, but in other modes, there is negligible difference. When single-wave CNTs were compared, the sine wave produced more frequency in the third mode by 206.03, 4th mode by 199.8 and 6th mode by 478.6[Formula: see text]Hz. After comparing the results of different waviness types, single sine waviness, multi-waved CNTs, straight CNTs and neat matrix, it is found that for the highest value of waviness of CNT fiber-based nanocomposites, the natural frequency of CNT-reinforced nanocomposite reaches the frequency of the neat matrix and further adding of CNTs does not increase the value of frequency. The result showed that the finite element model (FEM) is a good simulation of the vibratory system.","PeriodicalId":45186,"journal":{"name":"International Journal of Computational Materials Science and Engineering","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2021-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49249115","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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