Fully atomistic molecular dynamics simulation of nanosilica-filled crosslinked polybutadiene

Pavlov, A. S.; Khalatur, Pavel G.

doi:10.1016/j.cplett.2016.04.061

Cited by 41 publications

(30 citation statements)

References 35 publications

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“…In previous works, a variety of computational methods of polymer network formation have been developed. These methods were capable to study and reproduce thermomechanical properties of realistic polymer (epoxy and elastomer) networks.…”

Section: Introductionmentioning

confidence: 99%

“…These methods were capable to study and reproduce thermomechanical properties of realistic polymer (epoxy and elastomer) networks. Simulation of crosslinking reactions in these works was implemented either at atomistic level or using coarse‐grained (multiscale) approach . Yarovsky and Evans developed a static crosslinking method, in which all of the bonds were created simultaneously at a one step.…”

Section: Introductionmentioning

confidence: 99%

“…To overcome the limitations imposed by the atomistic MD coupled with ReaxFF, it is convenient to simulate the polymerization reaction basing on coarse‐grained (CG) models . In these models the reduction of the degrees of freedom by removing detailed information about the chemical structure makes it possible to achieve higher mobility of monomers and to increase the total simulation rate of the reaction of crosslinking.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Crosslinking mechanisms, structure and glass transition in phthalonitrile resins: Insight from computer multiscale simulations and experiments

Guseva

Rudyak

Комаров

et al. 2017

J Polym Sci B Polym Phys

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The influence of crosslinking process on the resulting structural properties of phthalonitrile matrices is studied through theoretical and experimental investigations. Multiscale procedure for generating fully atomistic phthalonitrile networks with simulation of radical polymerization reactions and specific reactions of triazine formation at the mesoscale level is presented and applied to the case of phthalonitrile resin based on low-melting monomer bis(3-(3,4-dicyanophenoxy)phenyl)phenyl phosphate. The structural properties of the generated networks of various conversions and with various amount of triazine are analyzed using the dissipative particle dynamics and atomistic molecular dynamics. Triazine-containing networks are much sparser in comparison with triazine-free ones in terms of simple cycle size. The values of density, coefficients of linear thermal expansion and glass transition temperatures (T g s) agree with obtained experimental data, and are very similar for different crosslinking mechanisms. The dependence of T g on conversion correlates well with the sol-gel transition in network structure.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Crosslinking mechanisms, structure and glass transition in phthalonitrile resins: Insight from computer multiscale simulations and experiments

Guseva

Rudyak

Комаров

et al. 2017

J Polym Sci B Polym Phys

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“…By adopting rheological measurements, T g for cis‐PB chains is reported to be 175 K . By MD simulation, T g is about 200 K for cross‐linked cis‐1,4‐PB . In addition, the reported T g of the cis‐PB chains is 195 K at the polymerization degree n = 200 using the specific volume method .…”

Section: Resultsmentioning

confidence: 99%

Effect of chain structure on the glass transition temperature and viscoelastic property of cis‐1,4‐polybutadiene via molecular simulation

Gao

et al. 2017

J Polym Sci B Polym Phys

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In this work, by adopting the united atom model of cis‐1,4‐poly(butadiene) (PB), we systemically investigate the effect of the chain structure on the glass transition temperature (Tg) and the viscoelastic property of PB system. First, we analyze the atom translational mobility, bond reorientation dynamics, torsional dynamics, conformational transition rate, and dynamic heterogeneity of the PB chains with different chain structures in detail by determining the corresponding Tg. In addition, our results clearly indicate that with the decrease of the amount of the free end atoms of PB via the end‐linking method, the mobility of the PB chains quickly decreases. As a result, the Tg of the PB chains gradually increases. Depending on the chain structure and the calculation method, the Tg of the PB chains varies from 154 to 240 K. In addition, the temperature dependence of the dynamic properties has different Arrhenius behaviors above and below Tg. The calculated activation energy varies from 7.37 to 16.37 KJ/mol for different chain structures above Tg, which can be compared with those for other polymers. In addition, through the end‐linking approach the strong interaction between the PB chains improves the storage modulus G′ and the loss modulus G″. Meanwhile, the immobility of the free end atoms effectively reduces the friction loss of the chains under the shear field, which is reflected by the low loss factor tan⁡δ. In summary, this work can further help to understand the effect of the chain structure on the dynamic properties of the PB chains. Meanwhile, it provides an effective approach to reduce the energy loss during the dynamic periodic deformation, which can cut the fuel consumption via the end‐linking method. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2017, 55, 1005–1016

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“…For complex polymer networks, a more flexible approach is required due to the randomly generated bonds between molecules. Recently, a few attempts were made to reverse map polymer networks for specific systems . Kacar et al study a two components epoxy network which was crosslinked at the mesoscopic scale using dissipative particle dynamics (DPD) followed by reintroducing of atomistic details.…”

Section: Introductionmentioning

confidence: 99%

Reverse mapping method for complex polymer systems

et al. 2017

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We present a comprehensive approach for reverse mapping of complex polymer systems in which the connectivity is created by the simulation of chemical reactions at the coarse-grained scale. Within the work, we use a recently developed generic adaptive reverse mapping procedure that we adapt to handle the varying connectivity structure resulting from the chemical reactions. The method is independent of the coarse-grained and fine-grained force-fields by design and relies only on a single control parameter. We employ the approach to reverse map four different systems: a three-component epoxy network, a trimethylol melamine network, a hyperbranched polymer, and a polyethylene terephthalate. In the case of the epoxy network, we use two fine-scale representations: fully atomistic and united-atom. Whereas the trimethylol melamine network the hyperbranched polymer and the polyethylene terephthalate are reverse mapped to the fully atomistic description. After the reverse mapping, we examine the fine-grained structure by comparing the radial distribution functions with respect to the control parameter. Moreover, in the case of the epoxy we perform tensile-test experiments and examine the resulting Young's modulus. In all cases, we show how the properties of the reverse mapped systems depend on the control parameters. In general, we see that the results are relatively insensitive to the control parameter and the resulting atomistic systems are stable. Only for the trimethylol melamine network, we notice chemically incorrect conformations when the reverse mapping is performed too fast. We provide a remedy for this issue. © 2017 Wiley Periodicals, Inc.

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Fully atomistic molecular dynamics simulation of nanosilica-filled crosslinked polybutadiene

Cited by 41 publications

References 35 publications

Crosslinking mechanisms, structure and glass transition in phthalonitrile resins: Insight from computer multiscale simulations and experiments

Crosslinking mechanisms, structure and glass transition in phthalonitrile resins: Insight from computer multiscale simulations and experiments

Effect of chain structure on the glass transition temperature and viscoelastic property of cis‐1,4‐polybutadiene via molecular simulation

Reverse mapping method for complex polymer systems

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