Computing the thermal transport coefficient of neutral amorphous polymers using exact vibrational density of states: Comparison with experiments
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arXiv
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| Format: | Preprint |
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2024
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| _version_ | 1866910560751190016 |
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| author | Mukherji, Debashish |
| author_facet | Mukherji, Debashish |
| contents | Thermal transport coefficient $κ$ is an important property that often dictates broad applications of a polymeric material, while at the same time its computation remains challenging. In particular, classical simulations overestimate $κ$ than the experimentally measured $κ^{\rm exp}$ and thus hinder their meaningful comparison. This is even when very careful simulations are performed using the most accurate empirical potentials. A key reason for such a discrepancy is because polymers have quantum--mechanical, nuclear degrees--of--freedom whose contribution to the heat balance is non--trivial. In this work, two semi--analytical approaches are considered to accurately compute $κ$ by using the exact vibrational density of states $g(ν)$. The first approach is based within the framework of the minimum thermal conductivity model, while the second uses computed quantum heat capacity to scale $κ$. Computed $κ$ of a set of commodity polymers compares quantitatively with $κ^{\rm exp}$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_18811 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Computing the thermal transport coefficient of neutral amorphous polymers using exact vibrational density of states: Comparison with experiments Mukherji, Debashish Soft Condensed Matter Materials Science Statistical Mechanics Thermal transport coefficient $κ$ is an important property that often dictates broad applications of a polymeric material, while at the same time its computation remains challenging. In particular, classical simulations overestimate $κ$ than the experimentally measured $κ^{\rm exp}$ and thus hinder their meaningful comparison. This is even when very careful simulations are performed using the most accurate empirical potentials. A key reason for such a discrepancy is because polymers have quantum--mechanical, nuclear degrees--of--freedom whose contribution to the heat balance is non--trivial. In this work, two semi--analytical approaches are considered to accurately compute $κ$ by using the exact vibrational density of states $g(ν)$. The first approach is based within the framework of the minimum thermal conductivity model, while the second uses computed quantum heat capacity to scale $κ$. Computed $κ$ of a set of commodity polymers compares quantitatively with $κ^{\rm exp}$. |
| title | Computing the thermal transport coefficient of neutral amorphous polymers using exact vibrational density of states: Comparison with experiments |
| topic | Soft Condensed Matter Materials Science Statistical Mechanics |
| url | https://arxiv.org/abs/2405.18811 |