Thermophysical Properties of Amorphous‐Paracrystalline Celluloses by Molecular Dynamics

In-Depth Understanding of the Effect of the Distribution of Substituents on the Morphology and Physical Properties of Ethylcellulose: Molecular Dynamics Simulations Insights

“…The simulated density of pure amorphous cellulose (DS = 0) obtained from the present study was 1.37 g/cm 3 , which is comparable with previous computational (1.34–1.39 g/cm 3 ) and experimental studies (1.48–1.50 g/cm 3 ). − Furthermore, the simulated systems of uniform models with DS = 2 had a slightly lower density (1.08–1.11 g/cm 3 ) than the experimentally determined density of EC with DS = 2.1 (1.152 g/cm 3 ) by Beck and Tomka . This decrease in the density of modeled systems compared to the experimental measurements for the amorphous systems of pure cellulose and EC could be attributed to the less ordered structure of the systems (i.e., less crystalline, semiordered, or paracrystalline region in the systems).…”

Molecular Dynamics Study of Thermophysical and Mechanical Properties in Hydrated Lignin with Compositions Close to Softwood

“…The calculation of transition temperature from a glassy to a rubbery state ( T g ) was carried out with an MD standard methodology used for polymers in general. , Briefly, this consists in computing the equilibrium-specific volume (⟨ V sp ⟩ = 1/⟨ρ⟩) from the evolution of density under the NPT ensemble at each temperature ( T ). Thus, T g can be estimated as the intersection point between the linear extrapolations of V sp obtained for rubbery and glassy states .…”