Study Plan/Research Proposal

By
Muhammad Asif Shakoori

For School of Energy And

Power Engineering For Xi’an
Jiaotong University china
Novel Approaches for Investigation of Thermophysical Properties of
Dusty Plasmas through Molecular Dynamic Simulations

Abstract:- Understanding the exact thermophysical properties of complex fluids is one of the
global challenges in the fields of thermoengineering and science. A key scientific problem
involves how one can understand the anomalous transport processes observed in the complex
fluids (dusty plasma liquids) present in industrial and scientific environments in a cost-
effective fashion. With the increasing rate of depletion of the anomalous processes and its
harmful impact on the environment, the development of sustainable technologies has become
the need of the day to keep our planet green; unfortunately, it is associated with several
formidable challenges. In addition, simulation time and memory requirements of numerical
simulation of these processes increase with spatial dimensionality and shorter time scales. As
such, better approaches are needed to understand the underlying engineering physics that
describes these complex industrial fluids. Improved Molecular Dynamics (MD) simulation is
a cost-effective numerical experiment in dusty plasmas systems that provides a novel
approach to simulate the different transport processes in complex engineering fluids and can
provide insight into the underlying microscopic physical mechanisms. The main tasks of this
research proposal are stated as follows: we will develop a fast computer algorithm with high-
order accuracy and new numerical analysis methodology for studying semi-classical
transport models that will minimize the major bottlenecks that currently exist when applying
these models to real-world science and technology problems. Additionally, MD simulations
will be developed in parallel with a series of novel dusty plasma models that will serve to
benchmark and validate the developed approaches

1. Introduction: In recent years, the interest in transport knowledge of complex nonideal fluids
has grown notably because of its applications in science and engineering. The study of natural
phenomena and flow of non-Newtonian liquids is under rapid development in nonlinear science
and dynamical systems theory. This is mostly due to their numerous applications in paper
industry, manufacturing, and processing of semiconductor, petroleum industry, and many other
industrial applications, for example, chromatography, packed bed reactors, biomechanics,
filtration processes, insulation system, enhanced oil recovery, ceramic processing and many
others. The dynamical properties of complex nonideal systems of interacting particles are of
practical importance in various fields of science and technology. Moreover, the structural and
transport properties of materials is an outstanding question in engineering and material science
that has applications in both basic and applied research. For many physical, chemical and
biological systems [1-12] and many charged particle systems in the liquid state, the Yukawa (or
Coulombic or other ionic) interaction potentials play a dominant role.[1-5]

In my Ph.D. program, I want to pursue the work thermophysical properties of plasma through
Molecular Dynamic Simulation for a wide range of plasma parameters. I feel myself very much
fit with the field as am a passionate person and determined to achieve my goals and ready to face
the challenges and can accept the challenges of my Ph.D. and ensure.

Thermal conductivity is the property of a material which conducts heat and transfers from one
region to another region with a difference of temperature. The heat energy transported in dusty
plasma liquid and its behaviors when external field applied is determined by thermal
conductivity. It plays a very important role in heat designing process and heat flow technologies.
For Nanoscale materials such as nanotechnology required prediction of heat transport
characteristics (Majumda, 2000). Recently it is investigated in semiconductor devices and
phonon thermal conductivity[1]. The diffusion coefficient is the proportionality constant
between molar fluxes. Diffusion coefficients also are known as driving force for diffuses the
particle into gases and liquid. This coefficient has a different value of liquid, solid and gas at a
different temperature and pressure. This property plays an important role in the physical and
chemical system. Different researchers have investigated this property in the simple and complex
system through simulation, analytical and theoretical approach[2]. Shear viscosity is the
measure the force between different layers of fluid. It is the dynamical property of a material
such as liquid, solids, gas and dusty plasmas. These dynamical properties of the biological,
physical and chemical system in the laboratory are investigated through MD simulation[3].

Therefore, a great variety of collective wave’s phenomena’s arises due to the coherent motions of
an ensemble of plasma particles. It is well known that electron-ion plasma supports both
longitudinal and transverse waves. Examples of longitudinal waves in unmagnified plasma are
Langmuir and ion acoustic waves which are accompanied by density and potential fluctuations.
On the other hand, transverse waves in magnetized plasma are purely electromagnetic and they
do not accompany density fluctuations. The presence of an external magnetic field in plasma
provides the possibility of a great variety of longitudinal and transverse waves. Dust acoustic
shock waves in astrophysics trigger condensation of grains in the dust molecular clouds. Dust
acoustics waves have been suggested in rf (radio frequency) plasma processing reactor for
diagnostic dust growth. Mach cones (dust acoustic waves) could provide information of the
physical; properties of ring particles[4]. The dynamical Structure Factor gives the information
about static and dynamic properties of the fluid in simple and complex form. In hydrodynamic
condition, provides experimental calculable quantities such as thermal diffusivity, adiabatic
sound velocity and the ratio of specific heat. These properties of the fluid are measured through
light scattering, x-ray and inelastic neutron experiments on a substance such as dense plasmas,
liquids, and glasses[6].

2. Methodology

2.1 Model and Numerical techniques

Molecular Dynamics Simulation is a favorable technique over the other computational

techniques for the dynamical study of materials (gases, liquids, solids, and plasmas) and complex
systems. MD simulation plays a central part in all progressing fields e.g. material sciences,
engineering, environmental sciences, plasma physics, astrophysics, life sciences or biological
sciences and in chemical industries etc. (1) Equilibrium Molecular Dynamics simulation, the
transport coefficients are computed with the help of Green-Kubo (GK) relations. EMDS is also
used for the investigation of thermophysical, thermodynamic and structural properties of
materials plasmas, solids, gases and liquids in isobaric, microcanonical and canonical ensembles.
This technique is also used for the investigation of structural correlations. EMDS has some
drawbacks like it takes a long time in the exploration of the lengthy correlation function.
(2)Nonequilibrium Molecular Dynamics Simulation is a faster technique than EMDS. It is
used in the calculation of transport coefficients and other properties. NEMDS technique is
mostly used to study complex systems like complex dusty plasma. Ewald summation scheme is
used in NEMDS. The NEMD algorithms give good results [1-3].
The parameters which we characterized dusty plasma (i)Coulomb potential used to calculate

1 N m N m qi q j
long range forces between interacting particles given is: U qq = ���
2 n i =1 j =1 rij + Ln

(ii) Yukawa potential: Through this potential charged particle are interacting which is defined as

- r / lD
Q2 e
f( r ) =
4pe 0 r

0
Q is the charge on dust particle interacts with another charged particle, is ε is the permittivity of

free space, r is the distance between interacting particles. Coulomb coupling is the plasma
Coulomb coupling is the plasma parameter mostly used in computer simulation which is
Г= Q2/4πεo.1/awskT and screening strength is κ = aws/λD, where aws is the Wigner Seitz radius λD is
the Debye length.
2.1Green Kubo relation used for calculation of transport properties such as thermal

�
1
conductivity is λ =
2 K BVT 2 �J
0
Q (t ).J Q (0) dt ,

Where A represents the area, T denotes the absolute temperature, KB is Boltzmann’s constant. The

N �
1 �pi
J
relation of microscopic heat energy JQ is Q A = � E i - �(ri - rj ). Fij �
�
2 i= j
. ,
i =1 � �m

Where, rij = ri - rj is the position vector and Fij is the force of interaction on particle i due to j and
pi represents the momentum vector of the ith particle. The energy Ei of particle i is Ei = pi / 2m + ½
Σɸij, for i ≠ j. There are two different methods for estimating the diffusion coefficient and these
are used to characterize dust particle motion. These two methods are consistent with each other
when quantifying that the motion is diffusive or non-diffusive. The first uses the time segments

1
of the MSD method that is D = lim MSD(t ),
t �� 4
MSD is the mean-squared displacement and VACF, are used to characterize
dust particle motion. For investigation of shear viscosity is given a s

1
�
h= � Zh (t )dt , Zn (t ) = P xy (t )P xy (t0 )
VkBT 0

Where Zn(t) is the stress autocorrelation function. For a 2D Yukawa liquid of area A, temperature
T and the angular. To calculate shear viscosity, the time series data for the positions (xi , yi
),velocities (vi x , viy). Volime (V) denoted for three dimensional dusty plasma and Area (A)
denoted for two dimensional dusty plasma.
2.2 Wave’s spectra and Structure Factor: The model for the calculation of current

k2
correlation is: Cab (k , t ) = (p a (k , t )p b ( -k , 0)
Nm
k is the wave number, the time-dependent longitudinal current is (i)

k2
Svi e j (k , t )�v j e - ik .Z (k , t )
- ik . z ( t )
CL (k , t ) = and (ii) transverse current become as:
Nm

k2
CT ( k , t ) = p x ( k , t )p x ( -k , 0) + p y ( k , t )p y ( -k , t
2Nm
�
Model for dynamical structure Factor is: 1 where F(k,t) is known as
S( k,t ) = �
2π - �
F ( k,t )eiωt dt ,

static structure factor[1-5]

2.3 Thermodynamic Properties such as internal energy, pressure, enthalpy and excess free
energy investigate through non equilibrium molecular dynamic simulation. For
Computing excess free energy equation can be written as:

k
uk (k ' , G) '
fliquid (k , G) = � ' dk + f (k = 0, G) [8]
0 k

References
[1] Shahzad, A. and He, M.G., 2015. Homogeneous nonequilibrium molecular dynamics
evaluation of thermal conductivity in 2D Yukawa liquids. International Journal of
Thermophysics, 36(10-11), pp.2565-2576.
[2] Shahzad, A., He, M.G. and He, K., 2013. Diffusion motion of two-dimensional weakly
coupled complex (dusty) plasmas. Physica Scripta, 87(3), p.035501.

[3] Shahzad, A. and He, M.G., 2012. Shear viscosity and diffusion motion of two-
dimensional dusty plasma liquids. Physica Scripta, 86(1), p.015502.
[4] Shahzad, A., Shakoori, M.A., He, M. and Bashir, S., 2018. Sound Waves in Complex
(Dusty) Plasmas. In Computational and Experimental Studies of Acoustic Waves. InTech.
[5] Shahzad, A., He, M. G., & Shakoori, M. A. (2017, January). Thermal transport and non-
newtonian behaviors of 3D complex liquids using molecular simulations. In Applied
Sciences and Technology (IBCAST), 2017 14th International Bhurban Conference on (pp.
472-474). IEEE.
[6] Magyar, P., Hartmann, P., Kalman, G.J., Golden, K.I. and Donkó, Z., 2016. Factorization
of 3‐Point Static Structure Functions in 3D Yukawa Liquids. Contributions to Plasma
Physics, 56(9), pp.816-829.
[7] Korolev, I., Kalman, G.J., Silvestri, L. and Donkó, Z., 2015. The Dynamical Structure
Function of the One‐Component Plasma Revisited. Contributions to Plasma
Physics, 55(5), pp.421-427.
[8] Shahzad, A. and He, M.G., 2012. Shear viscosity and diffusion motion of two-
dimensional dusty plasma liquids. Physica Scripta, 86(1), p.015502.