A Micromechanical Study of Interactions of Cyanate Ester Monomer with Graphene or Boron Nitride Monolayer
Polymer composites, hailed for their ultra-strength and lightweight attributes, stand out as promising materials for the upcoming era of space vehicles. The selection of the polymer matrix plays a pivotal role in material design, given its significant impact on bulk-level properties through the rein...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-12-01
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| Series: | Materials |
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| Online Access: | https://www.mdpi.com/1996-1944/17/1/108 |
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| author | Geeta Sachdeva Álvaro Lobato Ravindra Pandey Gregory M. Odegard |
| author_facet | Geeta Sachdeva Álvaro Lobato Ravindra Pandey Gregory M. Odegard |
| author_sort | Geeta Sachdeva |
| collection | DOAJ |
| description | Polymer composites, hailed for their ultra-strength and lightweight attributes, stand out as promising materials for the upcoming era of space vehicles. The selection of the polymer matrix plays a pivotal role in material design, given its significant impact on bulk-level properties through the reinforcement/polymer interface. To aid in the systematic design of such composite systems, molecular-level calculations are employed to establish the relationship between interfacial characteristics and mechanical response, specifically stiffness. This study focuses on the interaction of fluorinated and non-fluorinated cyanate ester monomers with graphene or a BN monolayer, representing non-polymerized ester composites. Utilizing micromechanics and the density functional theory method to analyze interaction energy, charge density, and stiffness, our findings reveal that the fluorinated cyanate-ester monomer demonstrates lower interaction energy, reduced pull-apart force, and a higher separation point compared to the non-fluorinated counterpart. This behavior is attributed to the steric hindrance caused by fluorine atoms. Furthermore, the BN monolayer exhibits enhanced transverse stiffness due to increased interfacial strength, stemming from the polar nature of B–N bonds on the surface, as opposed to the C-C bonds of graphene. These molecular-level results are intended to inform the design of next-generation composites incorporating cyanate esters, specifically for structural applications. |
| first_indexed | 2024-03-08T15:03:53Z |
| format | Article |
| id | doaj.art-f2170a44113f432a9d68dfd63296988c |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-08T15:03:53Z |
| publishDate | 2023-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-f2170a44113f432a9d68dfd63296988c2024-01-10T15:02:37ZengMDPI AGMaterials1996-19442023-12-0117110810.3390/ma17010108A Micromechanical Study of Interactions of Cyanate Ester Monomer with Graphene or Boron Nitride MonolayerGeeta Sachdeva0Álvaro Lobato1Ravindra Pandey2Gregory M. Odegard3Department of Physics, Michigan Technological University, Houghton, MI 49931, USAMALTA-Consolider Team and Departamento de Química Física y Analítica, Universidad de Oviedo, 33006 Oviedo, SpainDepartment of Physics, Michigan Technological University, Houghton, MI 49931, USADepartment of Mechanical Engineering and Engineering Mechanics, Michigan Technological University, Houghton, MI 49931, USAPolymer composites, hailed for their ultra-strength and lightweight attributes, stand out as promising materials for the upcoming era of space vehicles. The selection of the polymer matrix plays a pivotal role in material design, given its significant impact on bulk-level properties through the reinforcement/polymer interface. To aid in the systematic design of such composite systems, molecular-level calculations are employed to establish the relationship between interfacial characteristics and mechanical response, specifically stiffness. This study focuses on the interaction of fluorinated and non-fluorinated cyanate ester monomers with graphene or a BN monolayer, representing non-polymerized ester composites. Utilizing micromechanics and the density functional theory method to analyze interaction energy, charge density, and stiffness, our findings reveal that the fluorinated cyanate-ester monomer demonstrates lower interaction energy, reduced pull-apart force, and a higher separation point compared to the non-fluorinated counterpart. This behavior is attributed to the steric hindrance caused by fluorine atoms. Furthermore, the BN monolayer exhibits enhanced transverse stiffness due to increased interfacial strength, stemming from the polar nature of B–N bonds on the surface, as opposed to the C-C bonds of graphene. These molecular-level results are intended to inform the design of next-generation composites incorporating cyanate esters, specifically for structural applications.https://www.mdpi.com/1996-1944/17/1/108cyanate-estergraphenepull-apartelastic stiffnessdensity functional theory |
| spellingShingle | Geeta Sachdeva Álvaro Lobato Ravindra Pandey Gregory M. Odegard A Micromechanical Study of Interactions of Cyanate Ester Monomer with Graphene or Boron Nitride Monolayer Materials cyanate-ester graphene pull-apart elastic stiffness density functional theory |
| title | A Micromechanical Study of Interactions of Cyanate Ester Monomer with Graphene or Boron Nitride Monolayer |
| title_full | A Micromechanical Study of Interactions of Cyanate Ester Monomer with Graphene or Boron Nitride Monolayer |
| title_fullStr | A Micromechanical Study of Interactions of Cyanate Ester Monomer with Graphene or Boron Nitride Monolayer |
| title_full_unstemmed | A Micromechanical Study of Interactions of Cyanate Ester Monomer with Graphene or Boron Nitride Monolayer |
| title_short | A Micromechanical Study of Interactions of Cyanate Ester Monomer with Graphene or Boron Nitride Monolayer |
| title_sort | micromechanical study of interactions of cyanate ester monomer with graphene or boron nitride monolayer |
| topic | cyanate-ester graphene pull-apart elastic stiffness density functional theory |
| url | https://www.mdpi.com/1996-1944/17/1/108 |
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