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.

Biosorption of chromium (Cr(VI)) is studied by using raw (chemically not modified) Moringa (Moringa Oleifera) leaf powder without any pretreatment. Cr(VI) is one of the potentially harmful heavy metals found in industrial wastewater. In the Moringa leaf powder, the presence of a significant amount of organic acids form the source for the biosorption of Cr(VI). The concentration of Cr(VI) in the feed solution is varied and different dosages of the proposed biosorbent are used to study its efficiency in the removal of Cr(VI). The concentration of Cr(VI) is varied from 1 ppm to 20 ppm while the amount of biosorbent is varied from 0.5 g to 2.5 g. The equilibrium time for adsorption of Cr(VI) is observed to vary between half an hour and 90 min. The metal removal efficiency varied from 30% to 90% which is a significant achievement compared to other conventional methods which are either energy-intensive or not cost effective. The experimental results are modeled using Langmuir, Freundlich and Redlich–Peterson isotherms. The metal removal efficiency is attributed to the chelating effect of carboxylate and hydroxyl groups present in the moringa leaves and is confirmed from the FTIR analysis. Further molecular docking simulations are performed to confirm the binding of the metal to the speculated sites within the different acids present in the moringa leaves. Untreated green moringa leaf powder used as a biosorbent in this study leads to a sustainable and cheaper option for treating wastewater containing Cr(VI).

This article focuses on the study related to the estimation of packaging material properties of cellulose–wax nanocomposite using molecular dynamics simulation (MDS). Cellulose based packaging material is gaining lot of importance due to its good material properties and low cost. Cellulose with small amount of plant-derived wax (nonacosane-10-ol and nonacosane-5,10-diol) offers higher mechanical strength and modulus of elasticity compared to the conventional synthetic polymer materials. In this article, in addition to the estimation of mechanical properties, the thermal stability of the proposed ecofriendly cellulose–wax composite is evaluated by estimating the glass transition temperature which essentially provides critical information on the glassy state and rubbery state of this biopolymer. The glass transition temperature of this composite changes significantly compared to that of pure cellulose (which also suffers from poor mechanical strength). Transport properties such as diffusion volume and diffusion coefficient of oxygen, nitrogen, and water are estimated using the results obtained from MDS. The diffusion coefficients of these species within the cellulose–wax composite are analyzed using the diffusion volume and interaction energies of these constituents with the wax and cellulose.

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