On the molecular mechanics of single layer graphene sheets. / Korobeynikov, S. N.; Alyokhin, V. V.; Babichev, A. V.
In: International Journal of Engineering Science, Vol. 133, 01.12.2018, p. 109-131.Research output: Contribution to journal › Article › peer-review
}
TY - JOUR
T1 - On the molecular mechanics of single layer graphene sheets
AU - Korobeynikov, S. N.
AU - Alyokhin, V. V.
AU - Babichev, A. V.
N1 - Publisher Copyright: © 2018 Elsevier Ltd
PY - 2018/12/1
Y1 - 2018/12/1
N2 - The molecular structural mechanics (MSM) method is developed by applying beam elements to model bonded interactions between carbon atoms in the atomic lattices of single-layer graphene sheets (SLGSs). The novelty of the approach developed in this paper lies in the accurate adjustment of the geometric and material parameters of Bernoulli–Euler beam elements to simulate reference mechanical moduli (2D Young's modulus, Poisson's ratio, and bending rigidity modulus) of graphene. The MSM method with an advanced geometric and material parameter set of Bernoulli–Euler beam elements is implemented by means of the commercial MSC.Marc finite element (FE) code. We also employ the standard molecular mechanics (MM) method using the DREIDING force field (see Mayo et al. The Journal of Physical Chemistry, 1990, 94: 8897–8909). We implemented this force field in the homemade PIONER FE code using a modified parameter set which reproduces the mechanical moduli of graphene reasonably well. Computer simulations show that the free vibration frequencies and modes of SLGSs obtained using the standard MM and MSM methods converge. However, the buckling forces of compressed SLGSs obtained by the two methods provide acceptable convergence only for the lowest values of the critical forces.
AB - The molecular structural mechanics (MSM) method is developed by applying beam elements to model bonded interactions between carbon atoms in the atomic lattices of single-layer graphene sheets (SLGSs). The novelty of the approach developed in this paper lies in the accurate adjustment of the geometric and material parameters of Bernoulli–Euler beam elements to simulate reference mechanical moduli (2D Young's modulus, Poisson's ratio, and bending rigidity modulus) of graphene. The MSM method with an advanced geometric and material parameter set of Bernoulli–Euler beam elements is implemented by means of the commercial MSC.Marc finite element (FE) code. We also employ the standard molecular mechanics (MM) method using the DREIDING force field (see Mayo et al. The Journal of Physical Chemistry, 1990, 94: 8897–8909). We implemented this force field in the homemade PIONER FE code using a modified parameter set which reproduces the mechanical moduli of graphene reasonably well. Computer simulations show that the free vibration frequencies and modes of SLGSs obtained using the standard MM and MSM methods converge. However, the buckling forces of compressed SLGSs obtained by the two methods provide acceptable convergence only for the lowest values of the critical forces.
KW - Graphene
KW - Mechanical moduli
KW - Molecular mechanics
KW - Molecular structural mechanics
KW - ELASTIC PROPERTIES
KW - VIBRATION ANALYSIS
KW - MODEL
KW - TENSILE BEHAVIOR
KW - WALLED CARBON NANOTUBES
KW - YOUNGS MODULUS
KW - BUCKLING ANALYSIS
KW - STABILITY ANALYSIS
KW - MASS SENSORS
KW - FINITE-ELEMENT-METHOD
UR - http://www.scopus.com/inward/record.url?scp=85053794019&partnerID=8YFLogxK
U2 - 10.1016/j.ijengsci.2018.09.001
DO - 10.1016/j.ijengsci.2018.09.001
M3 - Article
AN - SCOPUS:85053794019
VL - 133
SP - 109
EP - 131
JO - International Journal of Engineering Science
JF - International Journal of Engineering Science
SN - 0020-7225
ER -
ID: 16703644