Coarse-Grained Molecular Dynamics Simulation of Polyethylene Terephthalate (PET)

Wang, Qifei; Keffer, David J.; Nicholson, D. M. C.; Thomas, J. Brock

doi:10.1021/ma102084a

Cited by 32 publications

(37 citation statements)

References 66 publications

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“…Murtola et al [213] adopted thermodynamic constraints in the IMC method to improve the convergence. Recently, Wang et al [214,215] adopted a single-step coarse-grained potential scheme for poly(ethylene terephthalate) (PET), by invoking the Ornstein-Zernike equation with the Percus-Yevick approximation [214], sidestepping iteration and convergence issues. The obtained coarse-grained potentials can satisfactorily reproduce the structural and dynamic properties of PET obtained via atomistic MD simulations [215].…”

Section: Smoothing Extrapolation and Convergencementioning

confidence: 99%

Challenges in Multiscale Modeling of Polymer Dynamics

et al. 2013

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The mechanical and physical properties of polymeric materials originate from the interplay of phenomena at different spatial and temporal scales. As such, it is necessary to adopt multiscale techniques when modeling polymeric materials in order to account for all important mechanisms. Over the past two decades, a number of different multiscale computational techniques have been developed that can be divided into three categories: (i) coarse-graining methods for generic polymers; (ii) systematic coarse-graining methods and (iii) multiple-scale-bridging methods. In this work, we discuss and compare eleven different multiscale computational techniques falling under these categories and assess them critically according to their ability to provide a rigorous link between polymer chemistry and rheological material properties. For each technique, the fundamental ideas and equations are introduced, and the most important results or predictions are shown and discussed. On the one hand, this review provides a comprehensive tutorial on multiscale computational techniques, which will be of interest to readers newly entering this field; on the other, it presents a critical discussion of the future opportunities and key challenges in the multiscale geometric mapping matrix between all-atomistic and coarse-grained models N number of monomers per chain N e entanglement length, which is the number of monomers between two entanglements n v number of polymer chains per unit volume n ij (n 0 (r ij )) entanglement number (at equilibrium) between particle pairs i and j p r , P R configurational probability distributions in all-atomistic and coarse-grained models, respectively R ee end-to-end distance of polymer chain R G radius of gyration of polymer chain s segment index/contour length variable along primitive chain S(q) single chain coherent dynamic scattering function Z number of entanglements per chain, defined as Z = N/N e α exponent in standard Mittag-Leffler function σ

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Section: Smoothing Extrapolation and Convergencementioning

confidence: 99%

Challenges in Multiscale Modeling of Polymer Dynamics

et al. 2013

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“…Poly(ethylene terephthalate) (PET), as one of the most important variety of thermoplastic polyesters, is synthesized by polycondensation of terephthalic acid and ethylene glycol . Owing to its superior comprehensive properties compared with other resins (polyimide or epoxy), such as transparency, chemical resistance, and barrier properties, PET has been employed in large‐scale industrial productions around the world , especially in manufacturing of soft‐drink beverages bottles, packaging films, and textile fibers . In spite of these desirable properties of PET, the inherent notch sensitivity in fracture mode means that it fails to meet the requirements of certain applications as engineering plastics .…”

Section: Introductionmentioning

confidence: 99%

Preparation of long‐chain branched poly(ethylene terephthalate): Molecular entanglement structure and toughening mechanism

Liu

Zhao

2019

Polymer Engineering & Sci

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Poly(ethylene terephthalate) (PET) was long-chain branched (LCB) by ring-opening reaction with both pyromellitic dianhydride and tetrahydrophthalic acid diglycidyl ester as chain extenders through reactive melt processing. It was found that with the increase of chain extenders dosage, the intrinsic viscosity of PET increased and melt index decreased greatly, while both the tensile strength and impact strength of PET were remarkably improved. The elastic modulus (G 0 ) and viscous modulus (G 00 ) were enhanced by chain branching. Compared with PET, the complex viscosities of LCB-PET were much higher at full frequency range, and obvious shear thinning was presented. The Cole-Cole curve deviated from the semicircular shape and the curve end was inclined to upward in high viscosity region, indicating the formation of the multiple hierarchical structures. The molecular weight of the branch (M B ) was much greater than critical entanglement molecular weight (M e ), which essentially confirmed the existence of LCB structure and fairly strong molecular entanglement in the LCB-PET molecular chain. When subjected to external force, the entanglement point, acting as physical crosslinking point between the molecules, was in favor of increasing the molecular interaction, reducing the molecular slippage, and bearing a large deformation. POLYM. ENG.

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“…United atom models [13,14,37] treat each monomer group as individual particles with species-dependent customized interactions [38]. Coarsegrained models [13,17] use a single particle to represent a number of successive monomer groups to further enhance the computational efficiency. The inter-particle interactions in coarsegrained models vary from system to system, including harmonic springs and the FENE potential [21,39,40].…”

Section: Introductionmentioning

confidence: 99%

A reactive coarse-grained model for polydisperse polymers

Deng

Shi

2016

Polymer

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a b s t r a c t Most existing particle-based polymeric models are non-reactive, and usually constructed to be monodisperse. This deficiency limits the utilization of these models to understand the dependency of polymer properties on polydispersity. Here we report a coarse-grained model with pairwise interactions, yet is reactive and capable of in silico synthesis of polydisperse polymers in a step-wise manner. The polymerization of linear, branched, cross-linked and network polymers can be described by this reactive model. The chain length distribution of the resulting linear polymer agrees well with the Flory-Schulz distribution. The importance of polydispersity in polymer behaviors is highlighted in terms of kinetic (self-diffusivities of linear polymer melts) and mechanical properties (stress-strain responses of linear polymer glasses under uniaxial tension).

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Coarse-Grained Molecular Dynamics Simulation of Polyethylene Terephthalate (PET)

Cited by 32 publications

References 66 publications

Challenges in Multiscale Modeling of Polymer Dynamics

Challenges in Multiscale Modeling of Polymer Dynamics

Preparation of long‐chain branched poly(ethylene terephthalate): Molecular entanglement structure and toughening mechanism

A reactive coarse-grained model for polydisperse polymers

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