Environmental Engineering Reference
In-Depth Information
Chapter 1
Molecular Dynamics Simulations for
Computing Thermal Conductivity of
Nanomaterials
Jie Chen,
a
Gang Zhang,
b
and Baowen Li
a,c
a
Departmentof Physics, CentreforComputationalScience andEngineering, and
Graphene Research Centre,NationalUniversity of Singapore,Singapore 117542,
Singapore
b
InstituteofHigh Performance Computing,Singapore 138632,Singapore
c
NUS-Tongji CenterforPhononics andThermal Energy Science and School of Physical
Science and Engineering,Tongji University, Shanghai 200092,People's Republic of
China
zhangg@ihpc.a-star.edu.sg
1.1 Introduction to Molecular Dynamics
The physical properties of matter are found in its structure and
motion of its constituent building blocks, and the dynamics are
containedinthesolutiontothemany-bodyproblem.Themany-body
problem originated from the dynamics of the solar system, and its
analytic solution turns out to be insoluble for three or more bodies.
Although it is quantum mechanics instead of classical mechanics
that describes the fundamental physics of condensed matter, the
