MARTINI Coarse-Grained Models of Polyethylene and Polypropylene

Panizon, Emanuele; Bochicchio, Davide; Monticelli, Luca; Rossi, Giulia

doi:10.1021/acs.jpcb.5b03611

Cited by 94 publications

(162 citation statements)

References 58 publications

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“…While there are CG models for branched polymers such as PAMAM and branched polyethylene, they have been limited to very specific structures. Even for a molecule like PEI with a wide range of branching, existing CG models are limited to linear chains .…”

Section: Resultsmentioning

confidence: 99%

Martini coarse‐grained model for polyethylenimine

Mahajan

Tang

2018

J Comput Chem

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As a polycation with diverse applications in biomedical and environmental engineering, polyethylenimine (PEI) can be synthesized with varying degrees of branching, polymerization, and can exist in different protonation states. There have been some interests in molecular modeling of PEI at all‐atom or coarse‐grained (CG) levels, but present CG models are limited to linear PEIs. Here we present the methodology to systematically categorize bond lengths, bond angles and dihedral angles, which allows us to model branched PEIs. The CG model was developed under the Martini scheme based on eight ~600 Da PEIs, with four different degree of branching at two different protonation states. Comparison of the CG model with all‐atom simulations shows good agreement for both local (distributions for bonded interactions) and global (end‐to‐end distance, radius of gyration) properties, with and without salt. Compatibility of the PEI model with other CG bio‐molecules developed under the Martini scheme will allow for large‐scale simulations of many PEI‐enabled processes. © 2018 Wiley Periodicals, Inc.

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Section: Resultsmentioning

confidence: 99%

Martini coarse‐grained model for polyethylenimine

Mahajan

Tang

2018

J Comput Chem

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“…CGMD simulations are employed using the recently improvised Martini force field where P3HT, PCBM, and chlorobenzene (CB) molecules are modeled with the CG beads extended to polymers, fullerene, and benzene rings, as shown in Figure . Solvent evaporation and thermal annealing of solvent‐free mixture are simulated under an isothermal–isobaric (NPT) ensemble with the pressure constrained at 1 atm and temperature at 298 K following the approach similar to our earlier work (briefly discussed in the Computational Method section) .…”

Section: Introductionmentioning

confidence: 99%

Effect of polydispersity on the bulk‐heterojunction morphology of P3HT:PCBM solar cells

Munshi

Ghumman

Iyer

et al. 2019

J Polym Sci B Polym Phys

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Bulk heterojunctions (BHJs) based on semiconducting electron–donor polymer and electron–acceptor fullerene have been extensively investigated as potential photoactive layers for organic solar cells (OSCs). In the experimental studies, poly‐(3‐hexyl‐thiophene) (P3HT) polymers are hardly monodisperse as the synthesis of highly monodisperse polymer mixture is a near impossible task to achieve. However, the majority of the computational efforts on P3HT: phenyl‐C61‐butyric acid methyl ester (P3HT:PCBM)‐based OSCs, a monodisperse P3HT is usually considered. Here, results from coarse‐grained molecular dynamics simulations of solvent evaporation and thermal annealing process of the BHJ are shared describing the effect of variability in molecular weight (also known as polydispersity) on the morphology of the active layer. Results affirm that polydispersity is beneficial for charge separation as the interfacial area is observed to increase with higher dispersity. Calculations of percolation and orientation tensors, on the other hand, reveal that a certain polydispersity index ranging between 1.05 and 1.10 should be maintained for optimal charge transport. Most importantly, these results point out that the consideration of polydispersity should be considered in computational studies of polymer‐based OSCs. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2019, 57, 895–903

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“…The molecular weight of the CG bead of the polymer chain is calculated to be 0.186 kg·mol −1 based on the mapping from the all‐atomistic to CG model. Accordingly, the molecular weight of the PP chain is calculated as around 5.6 kg·mol −1 , which is smaller than the experimental range of over 100 kg·mol −1 , but it is within the range of 0.4–12.6 kg·mol −1 in the CG‐MD simulations …”

Section: Methodsmentioning

confidence: 59%

“…Accordingly, the molecular weight of the PP chain is calculated as around 5.6 kgÁmol −1 , which is smaller than the experimental range of over 100 kgÁmol −1 , 12,35 but it is within the range of 0.4--12.6 kgÁmol −1 in the CG-MD simulations. 27,28,41 The functional forms of the bonded and nonbonded interactions (i.e., the force field) of the CG model of PP are described in eq 1,…”

Section: Cg Model Developmentmentioning

confidence: 99%

“…Specifically, Panizon et al have developed a three-to-one mapping CG model of PP polymer based on MARTINI force field, where a group of three carbon atoms is represented by a single CG bead. 27 Meanwhile, in a recent study of isotactic PP (iPP), the backbone CH and CH 2 , and the side group CH 3 of the model are treated as the united atom, that is, bead, using the TraPPE-UA force field. 28 Moreover, the CG method of mapping one monomer onto a bead has been successfully adopted in investigating the polymer systems of linear chains.…”

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confidence: 99%

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Understanding Creep Behavior of Semicrystalline Polymer via Coarse‐Grained Modeling

Xia

et al. 2019

J Polym Sci B Polym Phys

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Understanding the deformational and failure behaviors of thermoplastic semicrystalline polymers is crucial due to the practical usages in various engineering applications. Taking isotactic polypropylene (iPP) as a semicrystalline polymer model system, atomistically informed coarse‐grained (CG) molecular dynamics (MD) simulations are employed to investigate the creep behavior of iPP. The simulations reveal that there exists a threshold stress of about 20.0 MPa, above which the maximum strain of iPP within the simulation time span increases dramatically. From the strain‐time analysis, it is observed that the iPP exhibits an initial elastic deformation stage and a subsequent plastic stage at lower stress levels, while a three‐stage creep behavior including a third fracture stage is observed at higher stress levels. Specifically, at lower stress levels, the bonded energy increases continuously as the chains stretch steadily, while the nonbonded energy shows an initial increase followed by a steady decrease due to the interchain sliding. At higher stress levels, both bonded and nonbonded energies change dramatically at the third stage, resulting from accelerated chain stretching, unfolding, sliding, and breaking. This study provides physical insight into the creep behavior of iPP at a fundamental molecular level and highlights the important role of microstructural evolution of chains in the deformation of semicrystalline polymer materials. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2019 © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2019, 57, 1779–1791

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MARTINI Coarse-Grained Models of Polyethylene and Polypropylene

Cited by 94 publications

References 58 publications

Martini coarse‐grained model for polyethylenimine

Martini coarse‐grained model for polyethylenimine

Effect of polydispersity on the bulk‐heterojunction morphology of P3HT:PCBM solar cells

Understanding Creep Behavior of Semicrystalline Polymer via Coarse‐Grained Modeling

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