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Computational modeling for bionanocomposites

F. Jabeen,M. Arshad,Khalid Mahmood Zia,M. U. Ul Hasan,M. Younas,M. Akhtar,A. Rehman

Published 2020 in Unknown venue

ABSTRACT

Abstract This chapter reviews the recent advances in computational modeling of the various interesting properties of nanobiocomposites. Computational simulations complement the experimental results to validate the findings in addition to predicting the properties for the design and composition of novel nanobiocomposites of desired capabilities. A strong knowledge of shape, structure, and optimized chemical functions including intermolecular interactions, catalysis, ion-pumping, and self-assembly of components utilized for the preparation of different types of functional nanobiocomposites are prerequisites for the fabrication of customized materials. This chapter highlights the recent advances in the general concept of computational modeling, and computational tools used for the simulation of certain properties of interest of nanobiocomposites. This document was designed to cover the computational studies performed on the various nanocomposites of natural products for fine-tuning the characteristics of existing nanobiocomposites, the design of novel composites with enhanced properties, and the prediction of properties of the nanobiocomposites for accelerated discoveries based on informed decisions. The computational modeling carried out from the atomistic to the advanced molecular level has been covered. This includes the simple calculations to advanced level and complex systematic studies using different computational tools. It involves the computations regarding the studies of structural design and the arrangement of fibers in a nanocomposite system. It also includes the various types of molecular simulations ranging from atomistic to molecular level. We tried to cover the computational strategies, approaches, and techniques utilized for complementing experimental results for the discovery of materials with enhanced properties, including structure–property relationship, molecular docking, prediction of interactions, and certain properties including Tg, hydrogen bonding, Young’s moduli, elastic moduli, arrangement of fibers, aggregation of minerals for the mineralization of biopolymers, electrostatic and van der Waals interactions, surface modification, tensile tests, stiffness and ductility, geometry optimizations, quantitative structure activity/property relationship (QSAR), volume of adsorbents and adsorbents, calculation of energy of highest occupied molecular orbital, energy of lowest unoccupied molecular orbital, and dipole moment etc. This chapter covers the computational studies conducted from the preliminary level to the cutting-edge advanced level, in silico molecular modeling and simulations, such as molecular dynamic simulations, all atomistic simulations, coarse-grain simulations, multiscale dynamic simulations, QSAR, molecular docking, energy optimizations, etc. We not only focused on the strategies and approaches used to fine-tune the properties of the desired material, but we also considered paying attention to covering the simple to advanced computational tools used for this purpose.

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