Effects of Moisture on the Mechanical Properties of Microcrystalline Cellulose and the Mobility of the Water Molecules as Studied by the Hybrid Molecular Mechanics–Molecular Dynamics Simulation Method

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@article{d2f55dbc53a94955ab8f46c296ab9666,
title = "Effects of Moisture on the Mechanical Properties of Microcrystalline Cellulose and the Mobility of the Water Molecules as Studied by the Hybrid Molecular Mechanics–Molecular Dynamics Simulation Method",
abstract = "A hybrid molecular mechanics–molecular dynamics simulation method has been performed to study the effects of moisture content on the mechanical properties of microcrystalline cellulose (MCC) and the mobility of the water molecules. The specific volume and diffusion coefficient of the water increase with increasing moisture content in the range studied of 1.8–25.5 w/w%, while the Young's modulus decreases. The simulation results are in close agreement with the published experimental data. Both the bound scission and free-volume mechanisms contribute to the plasticization of MCC by water. The Voronoi volume increases with increasing moisture content. It is related to the free volume and the increase enhances the mobility of the water molecules and thus increases the coefficient of diffusion of the water. Moreover, with increasing moisture content, the hydrogen bonding per water molecule between MCC–water molecules decreases, thus increasing the water mobility and number of free water molecules.",
keywords = "biopolymers, diffusion, hybrid molecular mechanics–molecular dynamics simulation, mechanical properties, microcrystalline cellulose, moisture, molecular dynamics, molecular modeling, water mobility",
author = "Sahputra, {Iwan H.} and Alessio Alexiadis and Adams, {Michael J.}",
year = "2019",
month = apr,
day = "15",
doi = "10.1002/polb.24801",
language = "English",
volume = "57",
pages = "454--464",
journal = "Journal of Polymer Science. Part B, Polymer Physics ",
issn = "0887-6266",
publisher = "Wiley",
number = "8",

}

RIS

TY - JOUR

T1 - Effects of Moisture on the Mechanical Properties of Microcrystalline Cellulose and the Mobility of the Water Molecules as Studied by the Hybrid Molecular Mechanics–Molecular Dynamics Simulation Method

AU - Sahputra, Iwan H.

AU - Alexiadis, Alessio

AU - Adams, Michael J.

PY - 2019/4/15

Y1 - 2019/4/15

N2 - A hybrid molecular mechanics–molecular dynamics simulation method has been performed to study the effects of moisture content on the mechanical properties of microcrystalline cellulose (MCC) and the mobility of the water molecules. The specific volume and diffusion coefficient of the water increase with increasing moisture content in the range studied of 1.8–25.5 w/w%, while the Young's modulus decreases. The simulation results are in close agreement with the published experimental data. Both the bound scission and free-volume mechanisms contribute to the plasticization of MCC by water. The Voronoi volume increases with increasing moisture content. It is related to the free volume and the increase enhances the mobility of the water molecules and thus increases the coefficient of diffusion of the water. Moreover, with increasing moisture content, the hydrogen bonding per water molecule between MCC–water molecules decreases, thus increasing the water mobility and number of free water molecules.

AB - A hybrid molecular mechanics–molecular dynamics simulation method has been performed to study the effects of moisture content on the mechanical properties of microcrystalline cellulose (MCC) and the mobility of the water molecules. The specific volume and diffusion coefficient of the water increase with increasing moisture content in the range studied of 1.8–25.5 w/w%, while the Young's modulus decreases. The simulation results are in close agreement with the published experimental data. Both the bound scission and free-volume mechanisms contribute to the plasticization of MCC by water. The Voronoi volume increases with increasing moisture content. It is related to the free volume and the increase enhances the mobility of the water molecules and thus increases the coefficient of diffusion of the water. Moreover, with increasing moisture content, the hydrogen bonding per water molecule between MCC–water molecules decreases, thus increasing the water mobility and number of free water molecules.

KW - biopolymers

KW - diffusion

KW - hybrid molecular mechanics–molecular dynamics simulation

KW - mechanical properties

KW - microcrystalline cellulose

KW - moisture

KW - molecular dynamics

KW - molecular modeling

KW - water mobility

UR - http://www.scopus.com/inward/record.url?scp=85061938447&partnerID=8YFLogxK

U2 - 10.1002/polb.24801

DO - 10.1002/polb.24801

M3 - Article

AN - SCOPUS:85061938447

VL - 57

SP - 454

EP - 464

JO - Journal of Polymer Science. Part B, Polymer Physics

JF - Journal of Polymer Science. Part B, Polymer Physics

SN - 0887-6266

IS - 8

ER -