Cross-scale Modeling of Polymer Topology Impact on Extrudability through Molecular Dynamics and Computational Fluid Dynamics
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arXiv
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| Main Authors: | , , , , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866915300491919360 |
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| author | Gao, Yawei Carrillo, Jan Michael Kearney, Logan T. Angelopoulou, Polyxeni P. Kanbargi, Nihal Das, Arit Toomey, Michael Sumpter, Bobby G. Damron, Joshua T. Naskar, Amit K |
| author_facet | Gao, Yawei Carrillo, Jan Michael Kearney, Logan T. Angelopoulou, Polyxeni P. Kanbargi, Nihal Das, Arit Toomey, Michael Sumpter, Bobby G. Damron, Joshua T. Naskar, Amit K |
| contents | Understanding how polymer topology influences melt extrudability is critical for advancing material design in extrusion-based additive manufacturing. In this work, we develop a bottom-up, cross-scale modeling framework that integrates coarse-grained molecular dynamics (CGMD) and continuum-scale computational fluid dynamics (CFD) to quantitatively assess the effects of polymer architecture on extrudability A range of branched polydimethylsiloxane (PDMS) polymers are systematically designed by varying backbone length, sidechain length, grafting density, grafted block ratio, and periodicity of grafted-ungrafted segments. CGMD simulations are used to compute zero-shear viscosity and relaxation times, which are then incorporated into the Phan-Thien-Tanner (PTT) model within a computational fluid dynamics (CFD) model to predict pressure drop of PDMS during extrusion through printer nozzle. Qualitative analysis reveals that polymers with concentrated grafted blocks exhibit significantly higher zero-shear viscosity than stochastically branched analogs, while sidechain inertia drives longer relaxation time. However, for untangled and weakly entangled PDMS, relaxation time remains in the nanosecond range, making shear-thinning and elastic effects negligible. Consequently, zero-shear viscosity emerges as the primary determinant of extrudability. This cross-scale modeling strategy provides a predictive framework for guiding the rational design of extrudable polymer materials with tailored topologies. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2505_17396 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Cross-scale Modeling of Polymer Topology Impact on Extrudability through Molecular Dynamics and Computational Fluid Dynamics Gao, Yawei Carrillo, Jan Michael Kearney, Logan T. Angelopoulou, Polyxeni P. Kanbargi, Nihal Das, Arit Toomey, Michael Sumpter, Bobby G. Damron, Joshua T. Naskar, Amit K Soft Condensed Matter Computational Physics Understanding how polymer topology influences melt extrudability is critical for advancing material design in extrusion-based additive manufacturing. In this work, we develop a bottom-up, cross-scale modeling framework that integrates coarse-grained molecular dynamics (CGMD) and continuum-scale computational fluid dynamics (CFD) to quantitatively assess the effects of polymer architecture on extrudability A range of branched polydimethylsiloxane (PDMS) polymers are systematically designed by varying backbone length, sidechain length, grafting density, grafted block ratio, and periodicity of grafted-ungrafted segments. CGMD simulations are used to compute zero-shear viscosity and relaxation times, which are then incorporated into the Phan-Thien-Tanner (PTT) model within a computational fluid dynamics (CFD) model to predict pressure drop of PDMS during extrusion through printer nozzle. Qualitative analysis reveals that polymers with concentrated grafted blocks exhibit significantly higher zero-shear viscosity than stochastically branched analogs, while sidechain inertia drives longer relaxation time. However, for untangled and weakly entangled PDMS, relaxation time remains in the nanosecond range, making shear-thinning and elastic effects negligible. Consequently, zero-shear viscosity emerges as the primary determinant of extrudability. This cross-scale modeling strategy provides a predictive framework for guiding the rational design of extrudable polymer materials with tailored topologies. |
| title | Cross-scale Modeling of Polymer Topology Impact on Extrudability through Molecular Dynamics and Computational Fluid Dynamics |
| topic | Soft Condensed Matter Computational Physics |
| url | https://arxiv.org/abs/2505.17396 |