Nanocomposite of Fullerenes and Natural Rubbers: MARTINI Force Field Molecular Dynamics Simulations

The mechanical properties of natural rubber (NR) composites depend on many factors, including the filler loading, filler size, filler dispersion, and filler-rubber interfacial interactions. Thus, NR composites with nano-sized fillers have attracted a great deal of attention for improving properties...

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Autores principales:	Jiramate Kitjanon, Wasinee Khuntawee, Saree Phongphanphanee, Thana Sutthibutpong, Nattaporn Chattham, Mikko Karttunen, Jirasak Wong-ekkabut
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	molecular dynamics simulations natural rubber <i>cis</i>-1,4-polyisoprene MARTINI force field Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/bfd7717984f6408aa9a93d591656c7f1
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spelling	oai:doaj.org-article:bfd7717984f6408aa9a93d591656c7f12021-11-25T18:49:42ZNanocomposite of Fullerenes and Natural Rubbers: MARTINI Force Field Molecular Dynamics Simulations10.3390/polym132240442073-4360https://doaj.org/article/bfd7717984f6408aa9a93d591656c7f12021-11-01T00:00:00Zhttps://www.mdpi.com/2073-4360/13/22/4044https://doaj.org/toc/2073-4360The mechanical properties of natural rubber (NR) composites depend on many factors, including the filler loading, filler size, filler dispersion, and filler-rubber interfacial interactions. Thus, NR composites with nano-sized fillers have attracted a great deal of attention for improving properties such as stiffness, chemical resistance, and high wear resistance. Here, a coarse-grained (CG) model based on the MARTINI force field version 2.1 has been developed and deployed for simulations of <i>cis</i>-1,4-polyisoprene (<i>cis</i>-PI). The model shows qualitative and quantitative agreement with the experiments and atomistic simulations. Interestingly, only a 0.5% difference with respect to the experimental result of the glass transition temperature (T<sub>g</sub>) of the <i>cis</i>-PI in the melts was observed. In addition, the mechanical and thermodynamical properties of the <i>cis</i>-PI-fullerene(C<sub>60</sub>) composites were investigated. Coarse-grained molecular dynamics (MD) simulations of <i>cis</i>-PI-C<sub>60</sub> composites with varying fullerene concentrations (0–32 parts per hundred of rubber; phr) were performed over 200 microseconds. The structural, mechanical, and thermal properties of the composites were determined. The density, bulk modulus, thermal expansion, heat capacity, and T<sub>g</sub> of the NR composites were found to increase with increasing C<sub>60</sub> concentration. The presence of C<sub>60</sub> resulted in a slight increasing of the end-to-end distance and radius of the gyration of the <i>cis</i>-PI chains. The contribution of C<sub>60</sub> and <i>cis</i>-PI interfacial interactions led to an enhancement of the bulk moduli of the composites. This model should be helpful in the investigations and design of effective fillers of NR-C<sub>60</sub> composites for improving their properties.Jiramate KitjanonWasinee KhuntaweeSaree PhongphanphaneeThana SutthibutpongNattaporn ChatthamMikko KarttunenJirasak Wong-ekkabutMDPI AGarticlemolecular dynamics simulationsnatural rubber<i>cis</i>-1,4-polyisopreneMARTINI force fieldOrganic chemistryQD241-441ENPolymers, Vol 13, Iss 4044, p 4044 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	molecular dynamics simulations natural rubber <i>cis</i>-1,4-polyisoprene MARTINI force field Organic chemistry QD241-441
spellingShingle	molecular dynamics simulations natural rubber <i>cis</i>-1,4-polyisoprene MARTINI force field Organic chemistry QD241-441 Jiramate Kitjanon Wasinee Khuntawee Saree Phongphanphanee Thana Sutthibutpong Nattaporn Chattham Mikko Karttunen Jirasak Wong-ekkabut Nanocomposite of Fullerenes and Natural Rubbers: MARTINI Force Field Molecular Dynamics Simulations
description	The mechanical properties of natural rubber (NR) composites depend on many factors, including the filler loading, filler size, filler dispersion, and filler-rubber interfacial interactions. Thus, NR composites with nano-sized fillers have attracted a great deal of attention for improving properties such as stiffness, chemical resistance, and high wear resistance. Here, a coarse-grained (CG) model based on the MARTINI force field version 2.1 has been developed and deployed for simulations of <i>cis</i>-1,4-polyisoprene (<i>cis</i>-PI). The model shows qualitative and quantitative agreement with the experiments and atomistic simulations. Interestingly, only a 0.5% difference with respect to the experimental result of the glass transition temperature (T<sub>g</sub>) of the <i>cis</i>-PI in the melts was observed. In addition, the mechanical and thermodynamical properties of the <i>cis</i>-PI-fullerene(C<sub>60</sub>) composites were investigated. Coarse-grained molecular dynamics (MD) simulations of <i>cis</i>-PI-C<sub>60</sub> composites with varying fullerene concentrations (0–32 parts per hundred of rubber; phr) were performed over 200 microseconds. The structural, mechanical, and thermal properties of the composites were determined. The density, bulk modulus, thermal expansion, heat capacity, and T<sub>g</sub> of the NR composites were found to increase with increasing C<sub>60</sub> concentration. The presence of C<sub>60</sub> resulted in a slight increasing of the end-to-end distance and radius of the gyration of the <i>cis</i>-PI chains. The contribution of C<sub>60</sub> and <i>cis</i>-PI interfacial interactions led to an enhancement of the bulk moduli of the composites. This model should be helpful in the investigations and design of effective fillers of NR-C<sub>60</sub> composites for improving their properties.
format	article
author	Jiramate Kitjanon Wasinee Khuntawee Saree Phongphanphanee Thana Sutthibutpong Nattaporn Chattham Mikko Karttunen Jirasak Wong-ekkabut
author_facet	Jiramate Kitjanon Wasinee Khuntawee Saree Phongphanphanee Thana Sutthibutpong Nattaporn Chattham Mikko Karttunen Jirasak Wong-ekkabut
author_sort	Jiramate Kitjanon
title	Nanocomposite of Fullerenes and Natural Rubbers: MARTINI Force Field Molecular Dynamics Simulations
title_short	Nanocomposite of Fullerenes and Natural Rubbers: MARTINI Force Field Molecular Dynamics Simulations
title_full	Nanocomposite of Fullerenes and Natural Rubbers: MARTINI Force Field Molecular Dynamics Simulations
title_fullStr	Nanocomposite of Fullerenes and Natural Rubbers: MARTINI Force Field Molecular Dynamics Simulations
title_full_unstemmed	Nanocomposite of Fullerenes and Natural Rubbers: MARTINI Force Field Molecular Dynamics Simulations
title_sort	nanocomposite of fullerenes and natural rubbers: martini force field molecular dynamics simulations
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/bfd7717984f6408aa9a93d591656c7f1
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Nanocomposite of Fullerenes and Natural Rubbers: MARTINI Force Field Molecular Dynamics Simulations

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