Combined CI-MD approach in formulation of engineering moduli of single layer graphene sheet

A Garg and V Vijayaraghavan and CH Wong and K Tai and K Sumithra and L Gao and PM Singru, SIMULATION MODELLING PRACTICE AND THEORY, 48, 93-111 (2014).

DOI: 10.1016/j.simpat.2014.07.008

An evolutionary approach of multi-gene genetic programming (GP) is used to study the effects of aspect ratio, temperature, number of atomic planes and vacancy defects on the engineering moduli viz, tensile and shear modulus of single layer graphene sheet. MD simulation based on REBO potential is used to obtain the engineering moduli. This data is then fed into the paradigm of a GP cluster comprising of genetic programming, which was specifically designed to formulate the explicit relationship of engineering moduli of graphene sheets loaded in armchair and zigzag directions with respect to aspect ratio, temperature, number of atomic planes and vacancy defects. We find that our MGGP model is able to model the engineering moduli of armchair and zigzag oriented graphene sheets well in agreement with that of experimental results. We also conducted sensitivity and parametric analysis to find out specific influence and variation of each of the input system parameters on the engineering moduli of armchair and zigzag graphene sheets. It was found that the number of defects has the most dominating influence on the engineering moduli of graphene sheets. (C) 2014 Elsevier B.V. All rights reserved.

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