Thermal conductivity of commodity polymers under high pressures
Fuente:
arXiv
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866917191227539456 |
|---|---|
| author | de Alencar, Otavio Higino Moura Mu, James Müller, Marcus Mukherji, Debashish |
| author_facet | de Alencar, Otavio Higino Moura Mu, James Müller, Marcus Mukherji, Debashish |
| contents | Understanding the thermal conductivity of polymers under high-pressure conditions is essential for a range of applications, from aerospace and deep-sea engineering to common lubricants. However, the complex relationship between pressure, $P$, the thermal transport coefficient, $κ$, and polymer architecture poses substantial challenges to both experimental and theoretical investigations. In this work, we study the pressur-dependent thermal transport properties of a widely used commodity polymer -- poly(methyl methacrylate) (PMMA) -- using a combination of all-atom molecular dynamics simulations and semi-analytical approaches. While we report both classical and quantum-corrected estimates of $κ$, the latter approach reveals that as the pressure increases from 1 atm to 10 GPa, $κ$ rises by up to a factor of four -- from 0.21 W m$^{-1}$ K$^{-1}$ to 0.80 W m$^{-1}$ K$^{-1}$. To better understand the mechanisms behind this increase, we disentangle the contributions from bonded and nonbonded monomer interactions. Our analysis shows that nonbonded energy-transfer rates increase by a factor of six over the pressure range, while bonded interactions show a more modest increase -- about a factor of three. This observation further consolidates the fact that the nonbonded interactions play the dominant role in dictating the microscopic heat flow in polymers. These individual energy-transfer rates are also incorporated into a simplified heat diffusion model to predict $κ$. The results obtained from different approaches show internal consistency and align well with available experimental data. Additionally, some data for polylactic acid (PLA) are presented. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_06561 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Thermal conductivity of commodity polymers under high pressures de Alencar, Otavio Higino Moura Mu, James Müller, Marcus Mukherji, Debashish Soft Condensed Matter Materials Science Understanding the thermal conductivity of polymers under high-pressure conditions is essential for a range of applications, from aerospace and deep-sea engineering to common lubricants. However, the complex relationship between pressure, $P$, the thermal transport coefficient, $κ$, and polymer architecture poses substantial challenges to both experimental and theoretical investigations. In this work, we study the pressur-dependent thermal transport properties of a widely used commodity polymer -- poly(methyl methacrylate) (PMMA) -- using a combination of all-atom molecular dynamics simulations and semi-analytical approaches. While we report both classical and quantum-corrected estimates of $κ$, the latter approach reveals that as the pressure increases from 1 atm to 10 GPa, $κ$ rises by up to a factor of four -- from 0.21 W m$^{-1}$ K$^{-1}$ to 0.80 W m$^{-1}$ K$^{-1}$. To better understand the mechanisms behind this increase, we disentangle the contributions from bonded and nonbonded monomer interactions. Our analysis shows that nonbonded energy-transfer rates increase by a factor of six over the pressure range, while bonded interactions show a more modest increase -- about a factor of three. This observation further consolidates the fact that the nonbonded interactions play the dominant role in dictating the microscopic heat flow in polymers. These individual energy-transfer rates are also incorporated into a simplified heat diffusion model to predict $κ$. The results obtained from different approaches show internal consistency and align well with available experimental data. Additionally, some data for polylactic acid (PLA) are presented. |
| title | Thermal conductivity of commodity polymers under high pressures |
| topic | Soft Condensed Matter Materials Science |
| url | https://arxiv.org/abs/2511.06561 |