Aman Yadav, Ashok Kumar, Kamal Sharma, A. K. Pandey
{"title":"石墨烯中不同官能团对环氧树脂纳米复合材料力学性能和界面性能的影响:分子建模和分子动力学模拟综述","authors":"Aman Yadav, Ashok Kumar, Kamal Sharma, A. K. Pandey","doi":"10.1142/s2047684122500051","DOIUrl":null,"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":1.4000,"publicationDate":"2022-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"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\":null,\"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\":1.4000,\"publicationDate\":\"2022-05-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Computational Materials Science and Engineering\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1142/s2047684122500051\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Computational Materials Science and Engineering","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1142/s2047684122500051","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Influence of various functional groups in graphene on the mechanical and interfacial properties of epoxy nanocomposites: A review on molecular modeling and MD simulations
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.