Molecular Dynamics Simulation of a Superhydrophobic Cellulose Derivative Targeted for Eco‐Friendly Packaging Material,Macromolecular Theory and Simulations

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Molecular Dynamics Simulation of a Superhydrophobic Cellulose Derivative Targeted for Eco‐Friendly Packaging Material
Macromolecular Theory and Simulations ( IF 1.8 ) Pub Date : 2020-10-07 , DOI: 10.1002/mats.202000056
Shannon Q. Fernandes ₁ , Chandra Mouli R. Madhuranthakam ₁

Affiliation

A major issue concerned with using synthetic polymers as packaging materials is the difficulty in the disposal or reuse which in turn is leading to environmental pollution. Design of eco‐friendly alternative materials or modified polymers is being done to overcome or address this issue. In this article, a design is proposed of a new cellulose derivative which consists of cellulose layered with nonacosan‐10‐ol and nonacosane‐5,10‐diol molecules targeted toward achieving superior nonwettability while assuring both physical strength and reusability. An atomistic model of this new material (called as Adulose from now) that had 24 cellulose chains and 48 molecules of each of the other wax materials is used in this study. Molecular dynamic simulations are performed on this material using LAMMPS software at 0 atm and 300 K for an isothermal‐isobaric ensemble. The stress–strain behavior is studied by conducting deformation simulations while the contact angle simulations of this material are evaluated to confirm the nonwettability (or hydrophobicity). Preliminary simulations show that Adulose has very good mechanical properties like its ultimate stress value is almost similar to that of polyethylene and an average contact angle of over 150° is achieved from the simulations.

中文翻译：

针对环保包装材料的超疏水性纤维素衍生物的分子动力学模拟

与使用合成聚合物作为包装材料有关的主要问题是难以处理或再利用，这又导致环境污染。为了克服或解决这个问题，正在设计环保替代材料或改性聚合物。在本文中，提出了一种新的纤维素衍生物的设计，该纤维素衍生物由层合了壬二聚糖10-ol和壬二烷-5,10-二醇的纤维素组成，旨在实现优异的不润湿性，同时确保物理强度和可重复使用性。在这项研究中，使用了这种新材料的原子模型（现在称为Adulose），该模型具有24条纤维素链和每种其他蜡材料的48个分子。使用LAMMPS软件在0 atm和300 K下对等温-等压系综进行了分子动力学模拟。通过进行变形模拟研究应力-应变行为，同时评估这种材料的接触角模拟以确认其不润湿性（或疏水性）。初步模拟显示，Adulose具有非常好的机械性能，例如其极限应力值几乎与聚乙烯的极限应力值相似，并且通过模拟可实现超过150°的平均接触角。

更新日期：2020-10-07

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