Coarse grain modeling of polyimide copolymers

Chakrabarty, Arnab; Çağın, Tahir

doi:10.1016/j.polymer.2010.03.060

Cited by 24 publications

(10 citation statements)

References 59 publications

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“…As discussed above, the CGMD simulations of cis-PI-C 60 composites using our model are able to reproduce the results from previous experiments and atomistic MD simulations [50,95]. The glass transition temperature (T g ) is one of the most important parameters determining the physical state and final mechanical properties of polymer composites [96].…”

Section: Effect Of C 60 Concentration On Glass Transition Temperature (T G )supporting

confidence: 67%

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

et al. 2021

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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 cis-1,4-polyisoprene (cis-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 (Tg) of the cis-PI in the melts was observed. In addition, the mechanical and thermodynamical properties of the cis-PI-fullerene(C60) composites were investigated. Coarse-grained molecular dynamics (MD) simulations of cis-PI-C60 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 Tg of the NR composites were found to increase with increasing C60 concentration. The presence of C60 resulted in a slight increasing of the end-to-end distance and radius of the gyration of the cis-PI chains. The contribution of C60 and cis-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-C60 composites for improving their properties.

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Section: Effect Of C 60 Concentration On Glass Transition Temperature (T G )supporting

confidence: 67%

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

et al. 2021

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“…[24][25][26] Among these, Polybutadiene (PB) is an important polymer material widely applied in rubber industry and also a common sample extensively used in polymer rheological experiments. [27][28][29][30] In particular, the specifics and distribution of its structural units (i.e., the relative number of its isomers: 1,4-cis, 1,4-trans, and 1,2-vinyl) play an important role in determining macroscopic properties.…”

Section: Introductionmentioning

confidence: 99%

Developing coarse-grained potentials for the prediction of multi-properties of trans-1,4-polybutadiene melt

Gao

Guo

2015

Polymer

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“…Coarse-grained modeling (CGM) methods have been so far widely used for molecular dynamics (MD) simulations of equilibrium properties of ion-molecular systems, such as ionic and zwitterionic liquids, dielectric polymers, micellar aggregates, proteins, and complex colloids (see, for example, [1][2][3][4][5][6][7][8][9] ). CGM is based on the idea that separate atomic (molecular) groups are combined into large particles, whose interactions are described by effective pairwise potentials.…”

Section: Introductionmentioning

confidence: 99%

Statistical field theory of ion-molecular solutions

Budkov

2020

Preprint

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Coarse grain modeling of polyimide copolymers

Cited by 24 publications

References 59 publications

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

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

Developing coarse-grained potentials for the prediction of multi-properties of trans-1,4-polybutadiene melt

Statistical field theory of ion-molecular solutions

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