TY - JOUR
T1 - Combined CI-MD approach in formulation of engineering moduli of single layer graphene sheet
AU - Garg, A.
AU - Vijayaraghavan, V.
AU - Wong, C. H.
AU - Tai, K.
AU - Sumithra, K.
AU - Gao, L.
AU - Singru, Pravin M.
PY - 2014/11
Y1 - 2014/11
N2 - 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.
AB - 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.
KW - Artificial intelligence
KW - Defects
KW - Mechanical properties
KW - Molecular dynamics
KW - Nanomaterial modeling
UR - http://www.scopus.com/inward/record.url?scp=84906695274&partnerID=8YFLogxK
U2 - 10.1016/j.simpat.2014.07.008
DO - 10.1016/j.simpat.2014.07.008
M3 - Article
AN - SCOPUS:84906695274
SN - 1569-190X
VL - 48
SP - 93
EP - 111
JO - Simulation Modelling Practice and Theory
JF - Simulation Modelling Practice and Theory
ER -