caa a22 4500 37890311X CHVBK 20180305123523.0 cr unu---uuuuu 161128e20041201xx s 000 0 eng 10.1515/epoly.2004.4.1.761 doi (NATIONALLICENCE)gruyter-10.1515/epoly.2004.4.1.761 Molecular deformation mechanisms and mechanical properties of polymers simulated by molecular dynamics [Elektronische Daten] [Ricardo Simões, António M. Cunha, Witold Brostow] Virtual polymeric materials were created and used in computer simulations to study their behavior under uniaxial loads. Both single-phase materials of amorphous chains and two-phase polymer liquid crystals (PLCs) have been simulated using the molecular dynamics method. This analysis enables a better understanding of the molecular deformation mechanisms in these materials. It was confirmed that chain uncoiling and chain slippage occur concurrently in the materials studied following predominantly a mechanism dependent on the spatial arrangement of the chains (such as their orientation). The presence of entanglements between chains constrains the mechanical response of the material. The presence of a rigid second phase dispersed in the flexible amorphous matrix influences the mechanical behavior and properties. The role of this phase in reinforcement is dependent on its concentration and spatial distribution. However, this is achieved with the cost of increased material brittleness, as crack formation and propagation is favored. Results of our simulations are visualized in five animations. © 2013 by Walter de Gruyter GmbH & Co. Simões Ricardo Department of Polymer Engineering, University of Minho, 4800-058 Guimarães, Portugal; Fax +351 253510339 aut Cunha António M. Department of Polymer Engineering, University of Minho, 4800-058 Guimarães, Portugal; Fax +351 253510339 aut Brostow Witold Laboratory of Advanced Polymers and Optimized Materials (LAPOM), University of North Texas, Denton, TX 76203-5310, USA aut e-Polymers De Gruyter 4/1(2004-12-01), 761-783 2197-4586 4:1<761 2004 4 epoly https://doi.org/10.1515/epoly.2004.4.1.761 text/html Onlinezugriff via DOI 1 research article jats NATIONALLICENCE 856 40 https://doi.org/10.1515/epoly.2004.4.1.761 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Simões Ricardo Department of Polymer Engineering, University of Minho, 4800-058 Guimarães, Portugal; Fax +351 253510339 aut NATIONALLICENCE 700 1- Cunha António M. Department of Polymer Engineering, University of Minho, 4800-058 Guimarães, Portugal; Fax +351 253510339 aut NATIONALLICENCE 700 1- Brostow Witold Laboratory of Advanced Polymers and Optimized Materials (LAPOM), University of North Texas, Denton, TX 76203-5310, USA aut NATIONALLICENCE 773 0- e-Polymers De Gruyter 4/1(2004-12-01), 761-783 2197-4586 4:1<761 2004 4 epoly CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-gruyter