A comparison of computer models for the simulation of crystalline polyethylene and the long n-alkanes.

Phillips, T.L.; Hanna, Simon

doi:10.1016/j.polymer.2005.09.040

Cited by 15 publications

(16 citation statements)

References 57 publications

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“…These polyethylene validation studies included examining the temporal behavior of an initially parallel array of strands organized in the polyethylene crystal structure (transverse lattice constants a = 7.38 Å, b = 4.92 Å; chain setting angle ψ = 45 o ) at various temperatures in the 250 to 400 K range, and also simulated cooling from an initial melt. The simulated behaviors were consistent with results in the published literature …”

Section: Simulation Methodssupporting

confidence: 90%

“…The simulated behaviors were consistent with results in the published literature. 12,13,16,[48][49][50] The electrical response studies that are the focus of this article require large, well-ordered lamellar crystal model spaces of polyethylene-like molecules. Rather than attempting to create them from a melt by direct molecular dynamics simulation, which can be a challenging problem by itself, 14,51 one can consider geometry-based construction methods as a first step.…”

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confidence: 99%

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Molecular dynamic study of dielectric polarization and ferroelectricity in a model polar polymer

Calame

2015

J Polym Sci B Polym Phys

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Molecular dynamics simulations are used to explore the polarization response of a lamellar crystal consisting of folded chains of a highly simplified model polar polymer. The system is based on a united atom model of polyethylene with constrained bond lengths and bond angles, and it is endowed with artificial partial charges placed on the united atoms to give it a simple polar character. Simulations performed with various temperatures, electric field directions, and electric field application histories reveal a complicated sequence of reorientation processes, including pronounced ferroelectric behavior. The sequence includes a weak, temperature‐independent prompt response, and a slow‐rising delay regime with stretched exponential behavior and thermally‐activated reorientation parameters consistent with trans‐gauche (TG) barrier crossings in the amorphous phase. When the delay regime has progressed sufficiently, a primary large‐amplitude response due to organized rotation of large subsegments in the crystalline phase occurs in a rapid manner that requires relatively few TG barrier crossings. A final, extremely slow rise in residual polarization completes the sequence. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015, 53, 740–759

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Section: Simulation Methodssupporting

confidence: 90%

mentioning

confidence: 99%

Molecular dynamic study of dielectric polarization and ferroelectricity in a model polar polymer

Calame

2015

J Polym Sci B Polym Phys

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“…Their results were in good agreement with orthorhombic lattice parameters, the IR spectrum of crystalline PE and their dependence on temperature. [255] also conducted MD simulations using the all atom (explicit) FF of Smith and Yoon [39], also for linear PE. Since experimentally it can be clearly observed that lattice parameters depend on the disorder level in the crystals [121][122][123], these authors compared three different computer models considering different degrees of disorder, i.e.…”

Section: The Orthorhombic Unit Cellmentioning

confidence: 99%

Predicting experimental results for polyethylene by computer simulation

Ramos

Vega

Martínez‐Salazar

2018

European Polymer Journal

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This feature article reviews several aspects of computational approaches to polyethylene melt and solid state properties in relation to existing experimental results. Based on 40 years of experience in the field, we offer a personal view of how computer simulations are helping to understand the physics of polyethylene as a model polymer. The first issue discussed is the molten state of polyethylene, including static and dynamic properties and entanglement features along with their impacts on rheological behaviour. We then examine the glass transition, crystallization process and solid state structure, including the interlamellar region. This is followed by brief descriptions of the latest advances in simulating mechanical properties and of the various methodologies used to simulate the physics of polyethylene. Throughout the manuscript, references are made to our own work and also to studies by many other authors that have nicely contributed to developments in simulating the physics of polyethylene in close agreement with experimental results.

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“…The crystalline domains of PE possess an orthorhombic structure. Table gives the lattice parameters of the crystalline lamellae …”

Section: Micromechanical Modelmentioning

confidence: 99%

“…Table 2 gives the lattice parameters of the crystalline lamellae. 26,27 The elastic properties of the crystalline phase were obtained from Tashiro et al 28 and are given in Table 3. The yield kinetics of the slip systems were determined such that the experimentally obtained response of both the oriented and the original isotropic material 10 could be described for a range of strain rates.…”

Section: Crystalline Phase Propertiesmentioning

confidence: 99%

Micromechanical modeling of anisotropic behavior of oriented semicrystalline polymers

Mirkhalaf

Dommelen

Govaert

et al. 2019

J Polym Sci B Polym Phys

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Some manufacturing processes of polymeric materials, such as injection molding or film blowing, cause the final product to be highly anisotropic. In this study, the mechanical behavior of drawn polyethylene (PE) tapes is investigated via micromechanical modeling. An elasto‐viscoplastic micromechanical model, developed within the framework of the so‐called composite inclusion model, is presented to capture the anisotropic behavior of oriented semicrystalline PE. Two different phases, namely amorphous and crystalline (both described by elasto‐viscoplastic constitutive models), are considered at the microstructural level. The initial oriented crystallographic structure of the drawn tapes is taken into account. It was previously shown by Sedighiamiri et al. (Comp. Mater. Sci. 2014, 82, 415) that by only considering the oriented crystallographic structure, it is not possible to capture the macroscopic anisotropic behavior of drawn tapes. The main contribution of this study is the development of an anisotropic model for the amorphous phase within the micromechanical framework. An Eindhoven glassy polymer (EGP)‐based model including different sources of anisotropy, namely anisotropic elasticity, internal stress in the elastic network and anisotropic viscoplasticity, is developed for the amorphous phase and incorporated into the micromechanical model. Comparisons against experimental results reveal remarkable improvements of the model predictions (compared to micromechanical model predictions including isotropic amorphous domains) and thus the significance of the amorphous phase anisotropy on the overall behavior of drawn PE tapes. © 2019 The Authors. Journal of Polymer Science Part B: Polymer Physics published by Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2019, 57, 378–391

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A comparison of computer models for the simulation of crystalline polyethylene and the long n-alkanes.

Cited by 15 publications

References 57 publications

Molecular dynamic study of dielectric polarization and ferroelectricity in a model polar polymer

Molecular dynamic study of dielectric polarization and ferroelectricity in a model polar polymer

Predicting experimental results for polyethylene by computer simulation

Micromechanical modeling of anisotropic behavior of oriented semicrystalline polymers

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