Heat Flow in Solvent–Free, Dense Amorphous and Semi–Crystalline Cellulose Derivatives
Debashish Mukherji, Tiago Espinosa de Oliveira, Nusrat Chowdhury, David G. Cahill, Marcus Müller
TL;DR
This study uses simulations to compare the thermal conductivity of cellulose and cellulose acetate, showing they can match synthetic polymers, making them viable eco-friendly alternatives.
Contribution
Quantum-corrected thermal conductivity estimates for amorphous and semi-crystalline cellulose derivatives using molecular dynamics simulations.
Findings
Amorphous cellulose has thermal conductivity of 0.14–0.26 Wm⁻¹ K⁻¹, comparable to synthetic polymers.
Semi-crystalline cellulose shows 20–35% higher thermal conductivity at 20% crystallinity.
Cellulose acetate has slightly lower thermal conductivity than cellulose in amorphous forms.
Abstract
Polymers are essential in our everyday life due to their versatility and tunable properties, but common synthetic polymers pose significant environmental challenges. This has led to growing interest in natural, biodegradable alternatives such as cellulose. For cellulose to serve as a viable alternative, it must match or ideally exceed materials properties of synthetic polymers. Thermal conductivity, κ, is one such critical property that often determines the suitability of polymers for a wide range of applications. In this study, we employ large–scale molecular dynamics simulations to investigate heat transport in dense, solvent–free cellulose and cellulose acetate systems. Our focus is on the amorphous phases of both materials, as well as the semi–crystalline phase of pure cellulose. By analyzing the vibrational density of states, g(ν), we report quantum–corrected estimates of the heat…
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Taxonomy
TopicsAdvanced Cellulose Research Studies · Natural Fiber Reinforced Composites · Thermal properties of materials