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DOI:10.1002/POLB.24789 - Corpus ID: 139873664
@article{Li2019SystematicCO, title={Systematic coarse‐graining of semicrystalline polyethylene}, author={Yiyang Li and Vipin Agrawal and Jay Oswald}, journal={Journal of Polymer Science Part B: Polymer Physics}, year={2019}, url={https://api.semanticscholar.org/CorpusID:139873664}}- Yiyang Li, Vipin Agrawal, J. Oswald
- Published in Journal of Polymer Science… 7 February 2019
- Materials Science
Ten random atomistic systems, each containing ten oligomeric chains of (C 2 H 4 ) 80 , were generated by growing chains in an atom–by-atom fashion using a Markov chain Monte Carlo method to select lower energy config-urations with increased probability. The systems were then equilibrated using NPT simulations performed at T = 500 K and p = 1 atm over a duration of 8 ns. The relaxation times of the thermostat and barostat were 0.1 ps and 1.0 ps, respectively. The average Rouse relaxation time of…
12 Citations
1
12 Citations
- Jianlan YeVipin AgrawalMinghao LiuJingzu HuJ. Oswald
- 2023
Materials Science, Chemistry
We present an extension to the iterative Boltzmann inversion method to generate coarse-grained models with three-body intramolecular potentials that can reproduce correlations in structural…
- Minghao LiuJ. Oswald
- 2019
Materials Science
Polymer
- 27
- PDF
- Omid EghlidosJay Oswald
- 2023
Materials Science
Journal of chemical theory and computation
In this article, we employ the multistate iterative Boltzmann inversion (MS-IBI) method to develop coarse-grained potentials capable of representing molecular structure in both the amorphous and…
- Katherine M. KidderR. SzukaloW. Noid
- 2021
Chemistry, Physics
The European Physical Journal B
This work introduces a “dual potential” approach for addressing entropic considerations in more complex systems, such as ortho-terphenyl (OTP), and demonstrates that this dual approach not only accurately describes the structure and energetic properties of the underlying atomic model, but also accurately predicts the temperature-dependence of the CG potentials.
- 15
- R. SzukaloW. Noid
- 2023
Physics, Chemistry
The Journal of chemical physics
Recent coarse-grained (CG) models have often supplemented conventional pair potentials with potentials that depend upon the local density around each particle. In this work, we investigate the…
- 3
- E. V. DorpB. MögingerB. Hausnerova
- 2020
Materials Science, Engineering
- 12
- Jie YangX. YaoZhaoxu Meng
- 2022
Materials Science, Physics
Polymer
- 16
- PDF
- W. Noid
- 2023
Materials Science, Physics
The journal of physical chemistry. B
This Perspective reviews recent insights and advances for treating the CG mapping, for modeling many-body interactions, for addressing the state-point dependence of effective potentials, and even for reproducing atomic observables that are beyond the resolution of the CG model.
- 35
- PDF
- C. CaddeoJ. AckermannA. Mattoni
- 2022
Materials Science, Physics
Solar RRL
An overview of the theoretical/computational methods that allow the study of the thermodynamic stability of the polymer blends for photovoltaics is provided. After discussing the fundamental concepts…
- 6
- PDF
- Siyu ChenWei ChenYing RenJingyuan SunJingdai WangYongrong Yang
- 2022
Materials Science
Macromolecules
- 3
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71 References
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It is found that correcting the potential to match the reference pressure leads to nonbonded interactions with much deeper minima and slightly smaller effective bead diameter, and time rescaling factor required to match CG and atomistic models is the same for pressure- and non-pressure-corrected CG models, it strongly depends on temperature.
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It is found that the qualitative behavior of short polyethylene chains is well described, and the experimental melting temperature of C44H90 is approached when using the most accurate optimized model.
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We present a detailed study of a new, optimized coarse-grained (CG) model of polystyrene (PS) and compare it with a recently published one (Harmandaris et al., Macromolecules 2006, 39, 6708). By…
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This work is concerned with the atomistic simulation of the volumetric, conformational and structural properties of monodisperse polyethylene (PE) melts of molecular length ranging from C78 up to…
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Materials Science, Chemistry
In this article, we present coarse-grained potentials of ethylbenzene developed at 298 K and of amorphous polystyrene developed at 500 K by the pressure-corrected iterative Boltzmann inversion…
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A detailed study of the transferability over different thermodynamic states of a coarse-grained (CG) force field developed using the iterative Boltzmann inversion method and finds that the polymer chain length does not affect the transferable of the force field and is attributed mainly to the finer model used in describing the polyamide-6,6 than the polystyrene.
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