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  1. Article ; Online: Nanocomposite of Fullerenes and Natural Rubbers

    Jiramate Kitjanon / Wasinee Khuntawee / Saree Phongphanphanee / Thana Sutthibutpong / Nattaporn Chattham / Mikko Karttunen / Jirasak Wong-ekkabut

    Polymers, Vol 13, Iss 4044, p

    MARTINI Force Field Molecular Dynamics Simulations

    2021  Volume 4044

    Abstract: 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 ... ...

    Abstract 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 (T g ) of the cis -PI in the melts was observed. In addition, the mechanical and thermodynamical properties of the cis -PI-fullerene(C 60 ) composites were investigated. Coarse-grained molecular dynamics (MD) simulations of cis -PI-C 60 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 g of the NR composites were found to increase with increasing C 60 concentration. The presence of C 60 resulted in a slight increasing of the end-to-end distance and radius of the gyration of the cis -PI chains. The contribution of C 60 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-C 60 composites for improving their properties.
    Keywords molecular dynamics simulations ; natural rubber ; cis -1,4-polyisoprene ; MARTINI force field ; Organic chemistry ; QD241-441
    Subject code 620
    Language English
    Publishing date 2021-11-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Article ; Online: Binding mode and free energy prediction of fisetin/β-cyclodextrin inclusion complexes

    Bodee Nutho / Wasinee Khuntawee / Chompoonut Rungnim / Piamsook Pongsawasdi / Peter Wolschann / Alfred Karpfen / Nawee Kungwan / Thanyada Rungrotmongkol

    Beilstein Journal of Organic Chemistry, Vol 10, Iss 1, Pp 2789-

    2014  Volume 2799

    Abstract: In the present study, our aim is to investigate the preferential binding mode and encapsulation of the flavonoid fisetin in the nano-pore of β-cyclodextrin (β-CD) at the molecular level using various theoretical approaches: molecular docking, molecular ... ...

    Abstract In the present study, our aim is to investigate the preferential binding mode and encapsulation of the flavonoid fisetin in the nano-pore of β-cyclodextrin (β-CD) at the molecular level using various theoretical approaches: molecular docking, molecular dynamics (MD) simulations and binding free energy calculations. The molecular docking suggested four possible fisetin orientations in the cavity through its chromone or phenyl ring with two different geometries of fisetin due to the rotatable bond between the two rings. From the multiple MD results, the phenyl ring of fisetin favours its inclusion into the β-CD cavity, whilst less binding or even unbinding preference was observed in the complexes where the larger chromone ring is located in the cavity. All MM- and QM-PBSA/GBSA free energy predictions supported the more stable fisetin/β-CD complex of the bound phenyl ring. Van der Waals interaction is the key force in forming the complexes. In addition, the quantum mechanics calculations with M06-2X/6-31G(d,p) clearly showed that both solvation effect and BSSE correction cannot be neglected for the energy determination of the chosen system.
    Keywords cyclodextrin ; fisetin ; flavonoid ; MM-PBSA ; molecular dynamics simulation ; QM-PBSA ; Science ; Q ; Organic chemistry ; QD241-441
    Subject code 540
    Language English
    Publishing date 2014-11-01T00:00:00Z
    Publisher Beilstein-Institut
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

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    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

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