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

Gao, Peiyuan; Guo, Hongxia

doi:10.1016/j.polymer.2015.05.023

Cited by 24 publications

(48 citation statements)

References 64 publications

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“…The possible values of When mapping the bead-spring model to realistic polymers, the interaction parameter is routinely set to 2.5-4.0 kJ•mol -1 depending on the polymer. [39][40][41] A coarse-grained nanoparticle (NP) with a diameter of 10 σ generally maps to a diameter of 12.8-28.8 nm of silica particles, [42][43] thus a NP with a diameter of 4σ…”

Section: Simulation Model and Methodsmentioning

confidence: 99%

Simulational insights into the mechanical response of prestretched double network filled elastomers

et al. 2017

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This paper deals with molecular-dynamics simulations of the mechanical properties of prestretched double network filled elastomers. To this end, we firstly validated the accuracy of this method, and affirmed that the produced stress-strain characteristics were qualitatively consistent with Lesser's experimental results on the prestretched tri-block copolymers with a competitive double network. Secondly, we investigated the effect of the crosslinking network ratio on the mechanical properties of the prestretched double network homopolymers under uniaxial tension. We found that the prestretched double network contributes greatly to the enhanced tensile stress and ultimate strength at fracture, as well as to the lower permanent set (the residual strain) and dynamic hysteresis loss, both parallel and perpendicular to the prestretching direction. Notably, though, an anisotropic behavior was observed: in the parallel direction, both the first and the second crosslinked networks bore the external force; whereas in the perpendicular direction, only the second crosslinked network was relevantly effective. Finally, the polymer nanocomposites with a prestretched double network exhibited tensile mechanical properties similar to those of the studied homopolymers with prestretched double networks. Summing up the results, it can be concluded that the incorporation of prestretched double networks with a specified crosslinking network ratio seems to be a promising method for manipulating the mechanical properties of elastomers and their nanocomposites, as well as for introducing anisotropy in their mechanical response.

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Section: Simulation Model and Methodsmentioning

confidence: 99%

Simulational insights into the mechanical response of prestretched double network filled elastomers

et al. 2017

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“…It should be noted that when mapping the simulation units to experimental ones, the interaction parameter 3 is set to be about 2.5-4.0 kJ mol À1 depending on specic polymers. [44][45][46] According to the reported mapping process, 47,48 the modeled NP with the diameter equal to 10s generally maps to silica particles with the diameter of 12.8-28.8 nm. Therefore, the NP with the diameter equal to 4s in the present simulation model approximately corresponds to silica particles with the diameter of 5-12 nm.…”

Section: Simulation Model and Methodsmentioning

confidence: 99%

Molecular dynamics simulation of the viscoelasticity of polymer nanocomposites under oscillatory shear: effect of interfacial chemical coupling

Zhang

Gao

et al. 2018

RSC Adv.

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“…All these target functions ( P 0 ( l ), P 0 (θ), P 0 (φ), ρ 0 , −dρ/d T ) are obtained from the AA MD simulations of oligomeric bulk after converting them to the CG counterparts according to the chosen mapping scheme. Note that the target functions in such a multiscale modeling scheme combine the features of multistate and multiproperties, which prove to be quite helpful to improve the transferability of the CG potentials …”

Section: Computational Detailsmentioning

confidence: 99%

Multiscale Modeling Scheme for Simulating Polymeric Melts: Application to Poly(Ethylene Oxide)

2017

Macro Theory & Simulations

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polyolefins, from which the volumetric expansive coefficients and glass transition temperatures (T g ) could be determined. Up to now, this method has been extensively applied to complex polymers, [4] including dendrimers [5,6] and crosslinked networks, [7,8] to examine effects of various factors (i.e., molecular weight, [9] tacticity, [10] confinement [11] ) on the volumetric properties.However, in order to achieve repeatable results, adequate thermodynamics equilibrium should be usually attained in these AA MD simulations. Although a great variety of schemes have been proposed to improve the sampling efficiency, restrained by the current computational power, the productive AA MD simulations are only generally suitable for investigating short-term behaviors of small short-chain polymer (namely, oligomer) systems. To study specific polymer systems at the wide timeand space-scales, one of quite promising schemes is multiscale modeling, which groups every AA segment into one super-atom or coarse-grained (CG) bead. [12,13] In this scheme, it is critical to obtain the "potential energy" (referred to free energy or potential of mean force in most cases) that can accurately describe chain structure and interbead interactions. [14,15] Numerous CG methods have been developed, [16] among which most typical ones include iterative Boltzmann inversion (IBI), [17] force match, [18][19][20] inverse Monte Carlo, [21] conditional reversible work (CRW), [22,23] and MARTINI, [24] etc. Mainly, these methods differ in the target functions that are used to parameterize the nonbonded CG potentials. For example, the IBI method [17] adopts the structural distributions, the CRW method [22] uses the interaction free energy, and the MARTINI method [24] aims to reproduce the partitioning free energies.In general, the CG potentials parameterized until now suffer from representability and transferability. [16,25,26] Namely, even at the same state as the parameterized one with some properties, simulations with these CG potentials cannot reproduce other properties; and CG potentials that are parameterized at some state cannot reliably be used at other states. In order to improve the predictive power of CG simulations, numerous studies have been carried out during the past decade. Here only some of typical ones are mentioned. As one of early works, Qian et al. [27] modified the IBI potentials by a temperature factor to reproduce the thermal expansion coefficients over a broad range of temperature. This method was called one-point extrapolation Multiscale SimulationsThe poly(ethylene oxide) (PEO) is employed as one typical example to demonstrate a new multiscale modeling scheme for simulating high-molecularweight polymeric melts. In this scheme, the structural distributions and the densities at five elevated temperatures at 1 atm, which are obtained from molecular dynamics (MD) simulations of all-atomistic oligomeric melt, are employed as the target functions to parameterize the coarse-grained (CG) potentials. The extensive CG MD simulations rep...

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

Cited by 24 publications

References 64 publications

Simulational insights into the mechanical response of prestretched double network filled elastomers

Simulational insights into the mechanical response of prestretched double network filled elastomers

Molecular dynamics simulation of the viscoelasticity of polymer nanocomposites under oscillatory shear: effect of interfacial chemical coupling

Multiscale Modeling Scheme for Simulating Polymeric Melts: Application to Poly(Ethylene Oxide)

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