Abstract
Research on two dimensional (2D) materials, such as Graphene and Molybdenum disulfide (MoS2), now involves thousands of researchers worldwide, implementing cutting edge technology to study them. Due to the extraordinary properties of 2D materials, research extends from fundamental science to novel applications of 2D materials. This work introduces atomistic simulation methodologies, based on interatomic potential, as a tool to unveil the mechanical and thermal properties at nanoscale of MoS2, a material that has attracted most research interests among all 2D materials. Young’s modulus, Poison’s ratio, heat conductivity and heat capacity at atomic scale are studied. These findings lend compelling insights into the atomistic mechanism of MoS2. Then, based on these useful information, we perform concurrent multiscale modeling of MoS2 from molecular dynamics simulation in atomic region to finite element analysis in continuum region.
This is a preview of subscription content, log in via an institution.
Buying options
Tax calculation will be finalised at checkout
Purchases are for personal use only
Learn about institutional subscriptionsReferences
Alder, B.J., Wainwright, T.E.: Phase transition for a hard sphere system. J. Chem. Phys. 27(5), 1208 (1957)
Alder, B.J., Wainwright, T.E.: Studies in molecular dnamics. I. General method. J. Chem. Phys. 31(2), 459–466 (1959)
Boresi, A.P., Chong, K.P., Lee, J.D.: Elasticity in Engineering Mechanics. Wiley (2011)
Chen, Y., Lee, J.D., Eskandarin, A.: Meshless Methods in Solid Mechanics. Springer (2006)
de Groot, S.R., Suttorp, L.G.: Foundations of Electrodynamics. North-Holland Pub, Co (1972)
Eringen, A.C.: Microcontinuum Field Theories I: Foundation and Solids. Springer (1999)
Geim, A.K., Novoselov, K.S.: The rise of graphene. Nat. Mater. 6, 183–191 (2007)
Hoover, W.G.: Canonical dynamics: equilibrium phase-space distributions. Phys. Rev. A 31(3), 1695 (1985)
Jiang, J.P.: Molecular dynamics simulations of single-layer molybdenum disulfide (MoS2): Stillinger-Weber parametrization, mechanical properties, and thermal conductivity. J. Appl. Phys. 114(6), 064307 (2013)
Laudau, L.D.: Theory of phase changes. I. Physikalische Z. Sowjetunion 11, 26–47 (1937)
Lee, J.D., Li, J., Zhang, Z., Wang, L.: Sequential and concurrent multiscale modeling of multiphysics: from atoms to continuum. In: Meguid, S.A., Weng, G. J. (eds.) Micromechanics and Nanomechanics of Composite Solids. Springer (2017)
Li, J., Lee, J.D.: Reformulation of the Nose-Hoover thermostat for heat conduction simulation at nanoscale. Acta Mech. 225, 1223–1233 (2014)
Li, X., Zhu, H.: Two-dimensional MoS2: properties, preparation, and applications. J. Mater. 1, 33–44 (2015)
Nosé, S.: A unified formulation of the constant temperature molecular dynamics methods. J. Chem. Phys. 81, 511–519 (1984)
Nosé, S.: A molecular dynamics method for simulations in the canonical ensemble. Mol. Phys. 53, 255–268 (1984)
Rahman, A.: Correlations in the motion of atoms in liquid argon. Phys. Rev. 136(2A), A405–A411 (1964)
Stewart, J., Spearot, D.: Atomistic simulations of nanoindentation on the basal plane of crystalline molybdenum disulfide (MoS2). Model. Simul. Mater. Sci. Eng. 21(4), 045003(2013)
Stillinger, F.H., Rahman, A.: Improved simulation of liquid water by molecular dynamics. J. Chem. Phys. 60(4), 1545–1557 (1974)
Subramaniyan, A.K., Sun, C.T.: Continuum interpretation of virial stress in molecular simulations. Int. J. Solids Struct. 45(14–15), 4340–4346 (2008)
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2018 Springer International Publishing AG, part of Springer Nature
About this chapter
Cite this chapter
Robert, K.P., Li, J., Lee, J.D. (2018). Multiscale Modeling of 2D Material MoS2 from Molecular Dynamics to Continuum Mechanics. In: Altenbach, H., Pouget, J., Rousseau, M., Collet, B., Michelitsch, T. (eds) Generalized Models and Non-classical Approaches in Complex Materials 2. Advanced Structured Materials, vol 90. Springer, Cham. https://doi.org/10.1007/978-3-319-77504-3_10
Download citation
DOI: https://doi.org/10.1007/978-3-319-77504-3_10
Publisher Name: Springer, Cham
Print ISBN: 978-3-319-77503-6
Online ISBN: 978-3-319-77504-3
eBook Packages: EngineeringEngineering (R0)