DIFFUSION IN A BULK SYSTEM

Asif Iqbal Bhatti

To PROFESSOR CRISTIANO DE MICHELE University Of Rome, Italy Asif Iqbal Bhatti

Abstract In this project , a molecular dynamics study is carried out on a Lennard - Jones uid. Main algorithms implemented and their basic features include Brownian dynamics simulation is carried out to measure the diffusion coefcient also independent to this velocity autocorrelation function is used to compare the self diffusion to mean square displacement.

1 INTRODUCTION

INTRODUCTION
The Lennard Jones 12 6 (LJ) potential U (r) = 4 [( /r)12 ( /r)6 ] (1)

is an important model for exploring the behavior of a simple uid, and for many years it has been used to study the solid-liquid, liquid-liquid and vapor-liquid equilibrium, melting, transformation and behavior of liquids with in conned geometries. The Lennard Jones model, try to explain the essential physics for simple uids. The transport property of uids conned in pores is important and stimulates much research and applications in elds like biology and materials science. An example is the Carbon nanotube (CNTs), which could be used as an industry membrane, a proton storage device, and drug delivery devices. The aim of the project is to study the self-diffusion effect of bulk LJ model in NVE molecular dynamics and radial distribution.

SIMULATION METHODS

During the initialization stage the atoms were arrange in a simple cubic structure, as their initial positions, and second random velocities to each atom was assigned, and rescaling was used to obtain desired initial temperature and rest center of mass. The simulation are performed in NVE molecular dynamics for the bulk system. The simulation was run for density = 0.6 (number of particles 108) at temperature 2.0 and 1.5 with a time step of 0.001. In simulation, we have allowed the system to equillibrate by running for 400, 000 time steps. The codes were written in FORTRAN. For NVE simulation, we have rescaled the temperature of the system until it equillibrate to a desired temperature. This task is achieved by rescaling the velocities of the particles by a factor of TT (t ) . where T is the desired temperature and T (t ) is the instantaneous temperature of the system. We solved Newtons Equations of motions by using the velocity verlet algorithm. Whole analysis is done in reduced units. For generating velocities intrinsic random number generators was used to set the velocities.

RESULT AND DISCUSSION

After initialization the particles are arranged in a cubic box as shown in gure 1,

4
3

D
2
1
0
0

Fig. 1: Position of the atom after initialiazation.

3 RESULT AND DISCUSSION

In order to ensure molecular dynamics simulation is carried out at NVE, the total energy graph is plot as can be seen in gure 2, the blue lines shows overall the system behaves at constant energy. The gure shows huge uctuation of kinetic and potential energy around the mean since the simulation time is set to a limited time if it is run for a long time, uctuation effects can be reduced to a minimum.

kinetic

10

potential totalenergy

50

100
T

150

200

Fig. 2: Total, potential, and kinetic energy per particle as a function of the number of time steps. In this report the diffusion coefcient and radial distribution of particles conned in bulk system is studied. In this case, Lennard Jones uid is analyzed for diffusion coefcient at = 0.6 for T = 2.0 and 1.5. gure 3 compares the mean square displacement of the bulk LJ uid at temperatures T = 2.0 and 1.5. For T = 2.0 the slope of the mean square is greater than that of at T = 1.5. The diffusion coefcients are 0.98 and 0.91, respectively. Which shows the effect with increasing temperature causes the spread of molecules and hence diffusion increases.
BulkT1.5 BulkT2.0

12

10

<[ r(t)- r(0)] >

D
6

D
4 2 0 0.0 0.5 1.0 1.5 2.0

Time (t)

Fig. 3: Mean square displacement for the bulk Leonard Jones uid. The red line shows the diffusion constant for T = 2.0 and for blue line T = 1.5.

4 CONCLUSION

corresponding to this the velocity correlation function shows the effect of correlation at long times as shown in gure 4, at enough long times the correlation effect diminishes.
30

T2 T1.5
25

20

<V(0)V(t)>

15

10

0.0

0.5

1.0

1.5

2.0

Fig. 4: Velocity auto correlation function for density 0.6 at repective temperatures 2.0 and 1.5. In order to nd out the the behavior of a liquid, microscopic observable pair distribution function was calculated to determine the state of the statement gure 5, the plot readily shows the behavior of dense liquid.
1.6

T1.5 T2

1.4

1.2

1.0

g(r)

0.8

0.6

0.4

0.2

0.0 0.0 0.5 1.0 1.5 2.0 2.5

Fig. 5: Radial distribution function of a Lennard-Jones uid at temperature 1.5 and 2.0.

CONCLUSION

To summarize, the diffusion coefcient is studied in NVE simulation, the mean square displacement calculated shows at enough large time behaves linearly. Also radial distribution function shows the characteristics of dense uid.