Pub Date : 2021-03-01DOI: 10.1142/s2424913021500053
Huang-Chuan Chen, Guangan Zhang, Zhibin Lu, Xia Li, N. Srikanth, Lichun Bai
Tribological behaviors of diamond-like carbon (DLC) films with different levels of hierarchical surface textures with lubricant water molecules are investigated through molecular dynamics simulation. The friction forces stabilize at a small value for small normal loads, due to the complete separation between DLC films by water molecules, while friction forces with large normal loads show complicated changes under the cooperation of interfacial evolution and water behaviors. Under large normal loads, friction force increases firstly due to the direct contact of surface textures which are subsequently worn and graphitized, resulting in the temporary stabilization of friction force at a large value. With their further wearing, the amount of interfacial carbon clusters decreases and water molecules distribute evenly at interface, which leads to the gradual decrease and final stabilization of friction force. During the sliding, the water molecules show a restoration in the structure and amount of hydrogen bonds, thus making these molecules play different roles in various stages, i.e., these molecules demonstrate a better diffusion during the friction rise and an enhanced separating effect for DLC films during the friction stabilization. Furthermore, the same amount of water molecules in the one-level hierarchical (L1) model has a larger bearing capacity than that in the two-level hierarchical (L2) model. When the normal load exceeds the bearing capacity of water, the friction force for model L2 is more stable and smaller than that for model L1 after running-in periods due to flattened interfaces and evenly distributed water molecules.
{"title":"Tribological behaviors of DLC films with hierarchical surface textures under water lubrication: A molecular dynamic simulation","authors":"Huang-Chuan Chen, Guangan Zhang, Zhibin Lu, Xia Li, N. Srikanth, Lichun Bai","doi":"10.1142/s2424913021500053","DOIUrl":"https://doi.org/10.1142/s2424913021500053","url":null,"abstract":"Tribological behaviors of diamond-like carbon (DLC) films with different levels of hierarchical surface textures with lubricant water molecules are investigated through molecular dynamics simulation. The friction forces stabilize at a small value for small normal loads, due to the complete separation between DLC films by water molecules, while friction forces with large normal loads show complicated changes under the cooperation of interfacial evolution and water behaviors. Under large normal loads, friction force increases firstly due to the direct contact of surface textures which are subsequently worn and graphitized, resulting in the temporary stabilization of friction force at a large value. With their further wearing, the amount of interfacial carbon clusters decreases and water molecules distribute evenly at interface, which leads to the gradual decrease and final stabilization of friction force. During the sliding, the water molecules show a restoration in the structure and amount of hydrogen bonds, thus making these molecules play different roles in various stages, i.e., these molecules demonstrate a better diffusion during the friction rise and an enhanced separating effect for DLC films during the friction stabilization. Furthermore, the same amount of water molecules in the one-level hierarchical (L1) model has a larger bearing capacity than that in the two-level hierarchical (L2) model. When the normal load exceeds the bearing capacity of water, the friction force for model L2 is more stable and smaller than that for model L1 after running-in periods due to flattened interfaces and evenly distributed water molecules.","PeriodicalId":36070,"journal":{"name":"Journal of Micromechanics and Molecular Physics","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48525723","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 : 2020-12-01DOI: 10.1142/s2424913020500162
Mingchao Wang, Fanxing Bu, C. Zhou, Qingjun Zhou, T. Wei, Jiachen Liu, Wenzheng Zhai
To facilitate the repairing and connecting processes for the non-main bearing TC4 alloy, a high-temperature (up to 1000[Formula: see text]C) resistant adhesive that is converted to the composite of intermetallics and ceramics is prepared. The composition evolution of the adhesive, the structure changes in the bonding layer, the reaction process at interfaces and the fracture mode of joints are comprehensively studied to explore its bonding mechanism. The results show that chemical bonding mechanism based on the formation of Ti5Si3 plays a critical role at 600[Formula: see text]C, and acts as the crucial one at elevated temperatures. As the reaction interlayer (2–5[Formula: see text][Formula: see text]m) is far thinner than the entire bonding layer (60–70[Formula: see text][Formula: see text]m), mechanical properties of the adhesive dominate the bonding performance, which is tied up with the composition and structure evolution. The differ of coefficient of thermal expansion (CTE) between the adhesive and the substrate remains lower than [Formula: see text][Formula: see text]K[Formula: see text] in range of 500–1000[Formula: see text]C. Specifically, the formation of composites from intermetallics and ceramics improves the mechanical properties and heat-resistant of the adhesive. The bonding strength reaches [Formula: see text]40[Formula: see text]MPa after pre-treatment at 1000[Formula: see text]C without pressure, and remains over 30[Formula: see text]MPa within the normal operating temperature range of 500–700[Formula: see text]C.
{"title":"Bonding performance and mechanism of a heat-resistant composite precursor adhesive (RT-1000∘C) for TC4 titanium alloy","authors":"Mingchao Wang, Fanxing Bu, C. Zhou, Qingjun Zhou, T. Wei, Jiachen Liu, Wenzheng Zhai","doi":"10.1142/s2424913020500162","DOIUrl":"https://doi.org/10.1142/s2424913020500162","url":null,"abstract":"To facilitate the repairing and connecting processes for the non-main bearing TC4 alloy, a high-temperature (up to 1000[Formula: see text]C) resistant adhesive that is converted to the composite of intermetallics and ceramics is prepared. The composition evolution of the adhesive, the structure changes in the bonding layer, the reaction process at interfaces and the fracture mode of joints are comprehensively studied to explore its bonding mechanism. The results show that chemical bonding mechanism based on the formation of Ti5Si3 plays a critical role at 600[Formula: see text]C, and acts as the crucial one at elevated temperatures. As the reaction interlayer (2–5[Formula: see text][Formula: see text]m) is far thinner than the entire bonding layer (60–70[Formula: see text][Formula: see text]m), mechanical properties of the adhesive dominate the bonding performance, which is tied up with the composition and structure evolution. The differ of coefficient of thermal expansion (CTE) between the adhesive and the substrate remains lower than [Formula: see text][Formula: see text]K[Formula: see text] in range of 500–1000[Formula: see text]C. Specifically, the formation of composites from intermetallics and ceramics improves the mechanical properties and heat-resistant of the adhesive. The bonding strength reaches [Formula: see text]40[Formula: see text]MPa after pre-treatment at 1000[Formula: see text]C without pressure, and remains over 30[Formula: see text]MPa within the normal operating temperature range of 500–700[Formula: see text]C.","PeriodicalId":36070,"journal":{"name":"Journal of Micromechanics and Molecular Physics","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43014527","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 : 2020-09-01DOI: 10.1142/s2424913020500095
Shikhar Saxena, Sambhavi Animesh, M. Fullwood, Y. Mu
The peptide binding to Major Histocompatibility Complex (MHC) proteins is an important step in the antigen-presentation pathway. Thus, predicting the binding potential of peptides with MHC is essential for the design of peptide-based therapeutics. Most of the available machine learning-based models predict the peptide-MHC binding based on the sequence of amino acids alone. Given the importance of structural information in determining the stability of the complex, here we have utilized both the complex structure and the peptide sequence features to predict the binding affinity of peptides to human receptor HLA-A*02:01. To our knowledge, no such model has been developed for the human HLA receptor before that incorporates both structure and sequence-based features. Results: We have applied machine learning techniques through the natural language processing (NLP) and convolutional neural network to design a model that performs comparably with the existing state-of-the-art models. Our model shows that the information from both sequence and structure domains results in enhanced performance in the binding prediction compared to the information from one domain alone. The testing results in 18 weekly benchmark datasets provided by the Immune Epitope Database (IEDB) as well as experimentally validated peptides from the whole-exome sequencing analysis of the breast cancer patients indicate that our model has achieved state-of-the-art performance. Conclusion: We have developed a deep-learning model (OnionMHC) that incorporates both structure as well as sequence-based features to predict the binding affinity of peptides with human receptor HLA-A*02:01. The model demonstrates state-of-the-art performance on the IEDB benchmark dataset as well as the experimentally validated peptides. The model can be used in the screening of potential neo-epitopes for the development of cancer vaccines or designing peptides for peptide-based therapeutics. OnionMHC is freely available at https://github.com/shikhar249/OnionMHC .
{"title":"OnionMHC: A deep learning model for peptide — HLA-A*02:01 binding predictions using both structure and sequence feature sets","authors":"Shikhar Saxena, Sambhavi Animesh, M. Fullwood, Y. Mu","doi":"10.1142/s2424913020500095","DOIUrl":"https://doi.org/10.1142/s2424913020500095","url":null,"abstract":"The peptide binding to Major Histocompatibility Complex (MHC) proteins is an important step in the antigen-presentation pathway. Thus, predicting the binding potential of peptides with MHC is essential for the design of peptide-based therapeutics. Most of the available machine learning-based models predict the peptide-MHC binding based on the sequence of amino acids alone. Given the importance of structural information in determining the stability of the complex, here we have utilized both the complex structure and the peptide sequence features to predict the binding affinity of peptides to human receptor HLA-A*02:01. To our knowledge, no such model has been developed for the human HLA receptor before that incorporates both structure and sequence-based features. Results: We have applied machine learning techniques through the natural language processing (NLP) and convolutional neural network to design a model that performs comparably with the existing state-of-the-art models. Our model shows that the information from both sequence and structure domains results in enhanced performance in the binding prediction compared to the information from one domain alone. The testing results in 18 weekly benchmark datasets provided by the Immune Epitope Database (IEDB) as well as experimentally validated peptides from the whole-exome sequencing analysis of the breast cancer patients indicate that our model has achieved state-of-the-art performance. Conclusion: We have developed a deep-learning model (OnionMHC) that incorporates both structure as well as sequence-based features to predict the binding affinity of peptides with human receptor HLA-A*02:01. The model demonstrates state-of-the-art performance on the IEDB benchmark dataset as well as the experimentally validated peptides. The model can be used in the screening of potential neo-epitopes for the development of cancer vaccines or designing peptides for peptide-based therapeutics. OnionMHC is freely available at https://github.com/shikhar249/OnionMHC .","PeriodicalId":36070,"journal":{"name":"Journal of Micromechanics and Molecular Physics","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42435208","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 : 2020-09-01DOI: 10.1142/s2424913020990015
{"title":"Author index Volume 5 (2020)","authors":"","doi":"10.1142/s2424913020990015","DOIUrl":"https://doi.org/10.1142/s2424913020990015","url":null,"abstract":"","PeriodicalId":36070,"journal":{"name":"Journal of Micromechanics and Molecular Physics","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43407166","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 : 2020-09-01DOI: 10.1142/S2424913020500071
S. Shcherbinin, S. V. Ustiuzhanina, A. Kistanov
In this work, [Formula: see text]-phosphorus carbide 1D nanowires (PCNWs) are investigated in the framework of density functional theory. The dynamical stability of the considered [Formula: see text]-PCNWs at 300[Formula: see text]K is verified using ab initio molecular dynamics calculations. According to the results on the band structure calculations, [Formula: see text]-PCNWs can be semiconductors, semimetals or metals depending on their size and form. Thus, owning to their unique shape and high tunability of electronic properties, [Formula: see text]-PCNWs may be used in optical and photovoltaic nanodevices.
{"title":"Dynamical stability and electronic structure of β-phosphorus carbide nanowires","authors":"S. Shcherbinin, S. V. Ustiuzhanina, A. Kistanov","doi":"10.1142/S2424913020500071","DOIUrl":"https://doi.org/10.1142/S2424913020500071","url":null,"abstract":"In this work, [Formula: see text]-phosphorus carbide 1D nanowires (PCNWs) are investigated in the framework of density functional theory. The dynamical stability of the considered [Formula: see text]-PCNWs at 300[Formula: see text]K is verified using ab initio molecular dynamics calculations. According to the results on the band structure calculations, [Formula: see text]-PCNWs can be semiconductors, semimetals or metals depending on their size and form. Thus, owning to their unique shape and high tunability of electronic properties, [Formula: see text]-PCNWs may be used in optical and photovoltaic nanodevices.","PeriodicalId":36070,"journal":{"name":"Journal of Micromechanics and Molecular Physics","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48144092","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 : 2020-06-01DOI: 10.1142/s2424913020500034
Hong Yang, Meng Li, Hengyong Bu, Xin Lu
Thermodynamic equilibria of 27 compositions of 7075 aluminum alloy are computed using JMatPro. The maximum amount of MgZn2 phase (MP[M]) and the maximum amount of S-Al2CuMg phase (MP[S]) in each composition are taken as the objective functions. Effects of the contents of Zn, Mg and Cu on MP[M] and MP[S] are studied using analysis of variance (ANOVA) with second-order interactions. Analysis results suggest that Zn, Mg, Cu, Zn[Formula: see text]Mg and Mg[Formula: see text]Cu have a significant influence on the MP[M] with a sequence of Zn[Formula: see text]Mg[Formula: see text]Mg[Formula: see text]Cu[Formula: see text]Cu[Formula: see text]Zn[Formula: see text]Mg, whereas Zn, Mg and Cu have a significant influence on the MP[S] with a sequence of Cu[Formula: see text]Zn[Formula: see text]Mg. Predictive equations for calculating the amounts of MP[M] and MP[S] are obtained using regression analyses. With the requirement of maximum amount of MP[M] and minimum amount of MP[S] within the alloy, the optimized composition of 7075 aluminum alloy is predicted and it contains 6.1%Zn, 2.27%Mg and 1.2%Cu.
{"title":"Effects of alloying elements on the amounts of MgZn2 and S-Al2CuMg phase in 7075 aluminum alloy","authors":"Hong Yang, Meng Li, Hengyong Bu, Xin Lu","doi":"10.1142/s2424913020500034","DOIUrl":"https://doi.org/10.1142/s2424913020500034","url":null,"abstract":"Thermodynamic equilibria of 27 compositions of 7075 aluminum alloy are computed using JMatPro. The maximum amount of MgZn2 phase (MP[M]) and the maximum amount of S-Al2CuMg phase (MP[S]) in each composition are taken as the objective functions. Effects of the contents of Zn, Mg and Cu on MP[M] and MP[S] are studied using analysis of variance (ANOVA) with second-order interactions. Analysis results suggest that Zn, Mg, Cu, Zn[Formula: see text]Mg and Mg[Formula: see text]Cu have a significant influence on the MP[M] with a sequence of Zn[Formula: see text]Mg[Formula: see text]Mg[Formula: see text]Cu[Formula: see text]Cu[Formula: see text]Zn[Formula: see text]Mg, whereas Zn, Mg and Cu have a significant influence on the MP[S] with a sequence of Cu[Formula: see text]Zn[Formula: see text]Mg. Predictive equations for calculating the amounts of MP[M] and MP[S] are obtained using regression analyses. With the requirement of maximum amount of MP[M] and minimum amount of MP[S] within the alloy, the optimized composition of 7075 aluminum alloy is predicted and it contains 6.1%Zn, 2.27%Mg and 1.2%Cu.","PeriodicalId":36070,"journal":{"name":"Journal of Micromechanics and Molecular Physics","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42005677","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 : 2020-06-01DOI: 10.1142/s2424913020400020
Ying Zhou, G. Gan, J. Yi, Yumin Lai, Yingwu Wang, Jianxuan Gao, Zhiping Wang
The core philosophy of Materials Genome Initiative (MGI) is the transition of the way of new materials design from the traditional “trial-and-error” approach to the in-silico materials design approach which employs intensive computing and material informatics. In June 2011, President Barack Obama launched MGI alongside the Advanced Manufacturing Partnership to help businesses discover, develop and deploy new materials twice as fast. In this paper, the concept of rare and precious genome is presented first, followed by the progress of MGI. After that, we focus on the research status of the rare and precious metals’ MGI including the computational tools, the high-throughput experimental methodologies and the rare and precious metals database. We also introduce the application of MGI in the development of rare and precious metal materials, outline the remaining fundamental challenges and present an outlook on the future of the rare and precious metals’ MGI.
{"title":"Research status of the rare and precious metals’ Materials Genome Initiative","authors":"Ying Zhou, G. Gan, J. Yi, Yumin Lai, Yingwu Wang, Jianxuan Gao, Zhiping Wang","doi":"10.1142/s2424913020400020","DOIUrl":"https://doi.org/10.1142/s2424913020400020","url":null,"abstract":"The core philosophy of Materials Genome Initiative (MGI) is the transition of the way of new materials design from the traditional “trial-and-error” approach to the in-silico materials design approach which employs intensive computing and material informatics. In June 2011, President Barack Obama launched MGI alongside the Advanced Manufacturing Partnership to help businesses discover, develop and deploy new materials twice as fast. In this paper, the concept of rare and precious genome is presented first, followed by the progress of MGI. After that, we focus on the research status of the rare and precious metals’ MGI including the computational tools, the high-throughput experimental methodologies and the rare and precious metals database. We also introduce the application of MGI in the development of rare and precious metal materials, outline the remaining fundamental challenges and present an outlook on the future of the rare and precious metals’ MGI.","PeriodicalId":36070,"journal":{"name":"Journal of Micromechanics and Molecular Physics","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48236163","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 : 2019-12-16DOI: 10.1142/s2424913019500061
Xin Lai, Eric Roberts
While carbon nanotubes have been put into massive practical industrial, environmental and biomedicine applications, the cytotoxicity effects or the effect to the ionic channels they bring into the living cells need to be thoroughly investigated. In this work, molecular dynamic simulations have been carried out to investigate the ionic diffusion through the single wall armchair carbon nanotube embedded right inside the cell membrane. By modeling a two-membrane system, we build a virtual cytoplasm environment including a cell chamber and an extracellular space, in which a certain amount of solute is dissolved. The system is first brought to its equilibrium by deployment of minimization and then simulated. The results suggested that carbon nanotubes (CNTs) with size less than (12, 12) shall be less cytotoxic since it does not bring any ionic diffusion through the CNT channel, so as to maintain active cytoplasm environment. Another phenomenon we observed is a notable shifting angle of the carbon nanotube which was normal to the surface of cell membrane initially. In general, the inclination angle of the carbon nanotube increases with its radius.
{"title":"Cytotoxicity effects and ionic diffusion of single-wall carbon nanotubes in cell membrane","authors":"Xin Lai, Eric Roberts","doi":"10.1142/s2424913019500061","DOIUrl":"https://doi.org/10.1142/s2424913019500061","url":null,"abstract":"While carbon nanotubes have been put into massive practical industrial, environmental and biomedicine applications, the cytotoxicity effects or the effect to the ionic channels they bring into the living cells need to be thoroughly investigated. In this work, molecular dynamic simulations have been carried out to investigate the ionic diffusion through the single wall armchair carbon nanotube embedded right inside the cell membrane. By modeling a two-membrane system, we build a virtual cytoplasm environment including a cell chamber and an extracellular space, in which a certain amount of solute is dissolved. The system is first brought to its equilibrium by deployment of minimization and then simulated. The results suggested that carbon nanotubes (CNTs) with size less than (12, 12) shall be less cytotoxic since it does not bring any ionic diffusion through the CNT channel, so as to maintain active cytoplasm environment. Another phenomenon we observed is a notable shifting angle of the carbon nanotube which was normal to the surface of cell membrane initially. In general, the inclination angle of the carbon nanotube increases with its radius.","PeriodicalId":36070,"journal":{"name":"Journal of Micromechanics and Molecular Physics","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s2424913019500061","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42878425","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 : 2019-12-16DOI: 10.1142/s242491301950005x
V. Kathavate, D. N. Pawar, A. S. Adkine
In this paper, we proposed a revised Mori–Tanaka model for the effective estimation of the elastic properties at lower fiber volume fraction. A review of some notable micromechanics-based models with the theories proposed by Voigt and Reuss, Hashin–Shtrikman model, Mori–Tanaka method and dilute dispersion scheme is carried out, and a critique is presented focusing on the limitations of these models. Finite Element (FE) simulations are performed using Representative Volume Element (RVE) technique to rationalize the analytical results. Our results revealed that revised Mori–Tanaka estimates and FE predictions are in agreement. Elastic properties of the test material are dependent on size of RVE suggesting the effective elastic modulus evaluated using RVE forms the lower bounds of true effective values. However, we still believe that there is room for the debate for evaluating the elastic properties of these composites at larger volume fractions with the inclusion of Eshelby’s tensor in Mori–Tanaka scheme. Thus the efficacy of micromechanics-based models for the effective estimation of elastic properties of polymer matrix composites is highlighted. Our findings may provide new significant insights of the effective estimation of elastic properties of PMC using micromechanics-based approach.
{"title":"Micromechanics-based approach for the effective estimation of the elastic properties of fiber-reinforced polymer matrix composite","authors":"V. Kathavate, D. N. Pawar, A. S. Adkine","doi":"10.1142/s242491301950005x","DOIUrl":"https://doi.org/10.1142/s242491301950005x","url":null,"abstract":"In this paper, we proposed a revised Mori–Tanaka model for the effective estimation of the elastic properties at lower fiber volume fraction. A review of some notable micromechanics-based models with the theories proposed by Voigt and Reuss, Hashin–Shtrikman model, Mori–Tanaka method and dilute dispersion scheme is carried out, and a critique is presented focusing on the limitations of these models. Finite Element (FE) simulations are performed using Representative Volume Element (RVE) technique to rationalize the analytical results. Our results revealed that revised Mori–Tanaka estimates and FE predictions are in agreement. Elastic properties of the test material are dependent on size of RVE suggesting the effective elastic modulus evaluated using RVE forms the lower bounds of true effective values. However, we still believe that there is room for the debate for evaluating the elastic properties of these composites at larger volume fractions with the inclusion of Eshelby’s tensor in Mori–Tanaka scheme. Thus the efficacy of micromechanics-based models for the effective estimation of elastic properties of polymer matrix composites is highlighted. Our findings may provide new significant insights of the effective estimation of elastic properties of PMC using micromechanics-based approach.","PeriodicalId":36070,"journal":{"name":"Journal of Micromechanics and Molecular Physics","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s242491301950005x","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44805927","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 : 2019-12-16DOI: 10.1142/S2424913019500048
Hao Sun, Timothy Eswothy, Kerlin P. Robert, Jiaoyan Li, Lijie Grace Zhang, James D. Lee
Most biological phenomena commonly involve growth and expansion mechanics. In this work, we propose an innovative model of cancerous growth which posits that an expandable tumor can be described as a poroelastic medium consisting of solid and fluid components. To verify the feasibility of the model, we utilized an established epithelial human breast cancer cell line (MDA-MB-231) to generate an in vitro tumorsphere system to observe tumor growth patterns in both constrained and unconstrained growth environments. The tumorspheres in both growth environments were grown with and without the FDA-approved anti-breast cancer anthracycline, Doxorubicin (Dox), in order to observe the influence small molecule drugs have on tumor-growth mechanics. In our biologically informed mechanical description of tumor growth dynamics, we derive the governing equations of the tumor’s growth and incorporate them with large deformation to improve the accuracy and efficiency of our simulation. Meanwhile, the dynamic finite element equations (DFE) for coupled displacement field and pressure field are formulated. Moreover, the porosity and growth tensor are generalized to be functions of displacement and pressure fields. We also introduce a specific porosity and growth tensor. In both cases, the formalism of continuum mechanics and DFE are accompanied by accurate numerical simulations.
{"title":"Experimental and theoretical studies of tumor growth","authors":"Hao Sun, Timothy Eswothy, Kerlin P. Robert, Jiaoyan Li, Lijie Grace Zhang, James D. Lee","doi":"10.1142/S2424913019500048","DOIUrl":"https://doi.org/10.1142/S2424913019500048","url":null,"abstract":"Most biological phenomena commonly involve growth and expansion mechanics. In this work, we propose an innovative model of cancerous growth which posits that an expandable tumor can be described as a poroelastic medium consisting of solid and fluid components. To verify the feasibility of the model, we utilized an established epithelial human breast cancer cell line (MDA-MB-231) to generate an in vitro tumorsphere system to observe tumor growth patterns in both constrained and unconstrained growth environments. The tumorspheres in both growth environments were grown with and without the FDA-approved anti-breast cancer anthracycline, Doxorubicin (Dox), in order to observe the influence small molecule drugs have on tumor-growth mechanics. In our biologically informed mechanical description of tumor growth dynamics, we derive the governing equations of the tumor’s growth and incorporate them with large deformation to improve the accuracy and efficiency of our simulation. Meanwhile, the dynamic finite element equations (DFE) for coupled displacement field and pressure field are formulated. Moreover, the porosity and growth tensor are generalized to be functions of displacement and pressure fields. We also introduce a specific porosity and growth tensor. In both cases, the formalism of continuum mechanics and DFE are accompanied by accurate numerical simulations.","PeriodicalId":36070,"journal":{"name":"Journal of Micromechanics and Molecular Physics","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/S2424913019500048","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46921361","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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