Molecular Simulation of Cross-Linked Epoxy and Epoxy−POSS Nanocomposite

Lin, Po‐Han; Khare, Rajesh

doi:10.1021/ma9004007

Cited by 181 publications

(179 citation statements)

References 52 publications

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“…[48][49][50][51][52] Lorentz-Berthelot mixing rules were used to describe van der Waals interactions as required by the GAFF force field. 53 The topologies of the PLA and PHB monomer units were generated with the aid of the ACPYPE tool which is a wrapper for the antechamber module of Ambertools.…”

Section: Model and Simulation Methodsmentioning

confidence: 99%

Scale-Dependent Miscibility of Polylactide and Polyhydroxybutyrate: Molecular Dynamics Simulations

et al. 2017

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Miscibility of polylactide (PLA) and polyhydroxybutyrate (PHB) is studied by the microsecond atomistic molecular-dynamics (MD) simulations for the first time. The model and the simulation protocol were confirmed through comparison of the glass transition temperature (T g ) with experimental data. It was established that PLA and PHB are miscible on the basis of the 2 Flory-Huggins theory. Analysis of the mobilities of PLA and PHB subchains revealed that the blends have two transitions to a glassy state at the length scale of a few Kuhn segments, which is in line with the predictions of the self-concentration model. At the same time at the larger length scale, a single transition to a glassy state was observed suggesting scale-dependence of PLA and PHB miscibility. This scale-dependence was confirmed through the evaluation of the interchain pair correlation functions.

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Section: Model and Simulation Methodsmentioning

confidence: 99%

Scale-Dependent Miscibility of Polylactide and Polyhydroxybutyrate: Molecular Dynamics Simulations

et al. 2017

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“…As in our previous work [18,19], five replicas of each network composition were constructed, each with relatively large sizes ($200,000 atoms) to reduce the statistical uncertainty of the calculated properties. The crosslinked networks were constructed in the rubbery state using the Monte Carlo simulated annealing approach [20], then slowly cooled into the glassy state (150 K) using the LAMMPS simulation package [21]. We have described the details of this procedure and the molecular dynamics simulations elsewhere [19,22].…”

Section: Simulation Methodsmentioning

confidence: 99%

Overcoming the structural versus energy dissipation trade-off in highly crosslinked polymer networks: Ultrahigh strain rate response in polydicyclopentadiene

Knorr

Masser

Elder

et al. 2015

Composites Science and Technology

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a b s t r a c tBallistic performance, at effective strain rates of (10 4 -10 5 s À1 ), for polymeric dicyclopentadiene (pDCPD)was compared with two epoxy resin/diamine systems with comparable glass transition temperatures. The high rate response was characterized in terms of a projectile penetration kinetic energy, KE 50 , which describes the projectile kinetic energy at a velocity with a 50% probability of sample penetration. pDCPD showed superior penetration resistance, with a 300-400% improvement in ballistic energy dissipation, when compared with the structural epoxy resins. In addition, unlike typical highly crosslinked networks that become brittle at low temperatures, the improved pDCPD performance occurred over a very broad temperature range (À55 to 75°C), despite exhibiting a glass transition temperature characteristic of structural resins ($142°C). In addition to the high T g , pDCPD exhibited a room temperature glassy storage modulus of 1.7 GPa, offering the potential to circumvent the common structural versus energy dissipation trade-off encountered with conventional crosslinked polymers. Quasi-static measurements suggested that the performance of pDCPD is phenomenologically related to higher fracture toughness and lower yield stress relative to typical epoxies, while molecular dynamics simulations suggest the origin is the lack of strong non-covalent interactions and the facile formation of nanoscale voids to accommodate strain in pDCPD.Published by Elsevier Ltd.

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“…The cross-linked networks used in this study were constructed using Monte Carlo simulated annealing [23,24], which we have previously used to construct cross-linked epoxy networks [8,20,21,24]. Briefly, the steps of this procedure are as follows.…”

Section: Construction Of Cross-linked Polymer Networkmentioning

confidence: 99%

A molecular simulation study of the glass transition of cross-linked poly(dicyclopentadiene) networks

Elder¹,

Andzelm²,

Sirk³

2015

Chemical Physics Letters

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a b s t r a c tCross-linked polymer networks are widely used as structural and protective materials, which require strength and toughness. Experiments have shown that cross-linked poly(dicyclopentadiene) (pDCPD) networks provide similar strength but superior fracture toughness relative to commonly-used network chemistries like epoxy. To better understand pDCPD, we use atomistic molecular dynamics to study the properties of pDCPD networks across the glass transition as a function of molecular weight between crosslinks. Moreover, we identify molecular mechanisms that potentially control mechanical and transport properties. The alpha-relaxation (the glass transition) is linked to intra-chain motions and large-scale segmental motions, while sub-T g relaxations are linked with more localized motions.

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Molecular Simulation of Cross-Linked Epoxy and Epoxy−POSS Nanocomposite

Cited by 181 publications

References 52 publications

Scale-Dependent Miscibility of Polylactide and Polyhydroxybutyrate: Molecular Dynamics Simulations

Scale-Dependent Miscibility of Polylactide and Polyhydroxybutyrate: Molecular Dynamics Simulations

Overcoming the structural versus energy dissipation trade-off in highly crosslinked polymer networks: Ultrahigh strain rate response in polydicyclopentadiene

A molecular simulation study of the glass transition of cross-linked poly(dicyclopentadiene) networks

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