Molecular dynamics simulation of polyamide-based materials-A review
S Krishna and I Sreedhar and CM Patel, COMPUTATIONAL MATERIALS SCIENCE, 200, 110853 (2021).
A thorough report is provided in this review on Molecular Dynamics (MD) simulations of polyamide-based materials. MD simulations have been carried out using polyamides combining with different organic, inorganic, polymeric and bio-based materials in abundance and all these have accounted systematically and segregated in concerned sections in this report. The motive of this review is to aid researchers in familiarising with software packages, force field parameters and computational mode of evaluating the required parameters. Choice of force field potentials is a major part of the computational work which affect adversely in the calculations and determine the extend of mirroring the real-world materials and procedures. The review has been divided into sections focussing on specific properties and are sequenced in the following way -physical properties, membrane study, mechanical properties and thermal properties. Physical properties encompassing density, morphology, interfacial interaction, cross-linking and many more have been reported. Under membrane study, diffusion of all three types of matter - liquid, solid, gas, have been discussed for polyamide membranes reinforced with different fillers. Mechanical aspects involving modulus, tensile strength, fatigue and wear resistance have been explored. Thermal properties mainly dealt with the thermal conductance of the polymer under testing conditions. Polyamide simulations have been carried out for nearly three decades and all the information regarding the developments and challenges are mentioned in this report.
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