Extensive CGMD Simulations of Atactic PS Providing Pseudo Experimental Data to Calibrate Nonlinear Inelastic Continuum Mechanical Constitutive Laws
Abstract
:1. Introduction and Outline
2. Preparation of MD Systems
3. Model and Simulation Set Up
3.1. Continuum Mechanical Set Up
3.2. Molecular Dynamics Set Up
4. Uniaxial Deformation Simulations
4.1. Applied Deformation
4.2. Stress Evaluation
4.3. Time Discretization
5. Results
5.1. Isotropy
5.2. Results of Time Proportional Tests
5.3. Results of Time Periodic Tests
5.4. Stress Relaxation and Creep Tests
6. Exemplary Calibration of Continuum Mechanical Constitutive Laws by Means of MD-Data
6.1. A Hyper-Viscoelastic Material Law: Neo-Hooke with Linear Maxwell Element(s)
6.2. Results and Discussion
7. Conclusions and Outlook
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
Abbreviations
CG | Coarse-Grained |
MD | Molecular Dynamics |
PS | Polystyrene |
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5 ps | |
ps | |
5 ps | |
1 |
(a) Time Proportional Load | |
1.08 | |
0.001 … | |
20000 , 40000 , 80000 | |
… 50 fs | |
(b) Time Periodic Load | |
0.01 … 0.08 | |
0.001 … | |
20000 | |
… 50 fs |
(a) Relaxation | |||
a | b | c | |
% | – | ns | ns |
2 | 0.142 | 0.60 | 0.607 |
4 | 1.435 | 23.75 | 5.474 |
6 | 3.494 | 62.91 | 6.114 |
8 | 5.998 | 104.9 | 6.819 |
(b) Creep | |||
a | b | c | |
% | MPa ns | MPa ns | ns |
2 | 0.0247 | 0.350 | 2.4 |
4 | 0.1721 | 2.943 | 4.908 |
6 | 0.8959 | 1.359 | 7.459 |
8 | 2.3630 | 2.621 | 6.738 |
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Ries, M.; Possart, G.; Steinmann, P.; Pfaller, S. Extensive CGMD Simulations of Atactic PS Providing Pseudo Experimental Data to Calibrate Nonlinear Inelastic Continuum Mechanical Constitutive Laws. Polymers 2019, 11, 1824. https://doi.org/10.3390/polym11111824
Ries M, Possart G, Steinmann P, Pfaller S. Extensive CGMD Simulations of Atactic PS Providing Pseudo Experimental Data to Calibrate Nonlinear Inelastic Continuum Mechanical Constitutive Laws. Polymers. 2019; 11(11):1824. https://doi.org/10.3390/polym11111824
Chicago/Turabian StyleRies, Maximilian, Gunnar Possart, Paul Steinmann, and Sebastian Pfaller. 2019. "Extensive CGMD Simulations of Atactic PS Providing Pseudo Experimental Data to Calibrate Nonlinear Inelastic Continuum Mechanical Constitutive Laws" Polymers 11, no. 11: 1824. https://doi.org/10.3390/polym11111824