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Kinetic Montecarlo

The document describes kinetic Monte Carlo (KMC) simulations of diffusion on a triangular lattice. KMC considers all possible hops simultaneously, calculating hop rates based on energy barriers and randomly selecting hops based on their probabilities. This allows the simulation to directly update the time for each hop. KMC thus models diffusion as a series of stochastic hop events rather than standard Monte Carlo's step-by-step approach. The self-diffusion coefficient D relates the thermodynamic factor Θ, accounting for occupancy, and kinetic diffusion coefficient DJ describing hop rates.

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Renato Quezada E
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97 views28 pages

Kinetic Montecarlo

The document describes kinetic Monte Carlo (KMC) simulations of diffusion on a triangular lattice. KMC considers all possible hops simultaneously, calculating hop rates based on energy barriers and randomly selecting hops based on their probabilities. This allows the simulation to directly update the time for each hop. KMC thus models diffusion as a series of stochastic hop events rather than standard Monte Carlo's step-by-step approach. The self-diffusion coefficient D relates the thermodynamic factor Θ, accounting for occupancy, and kinetic diffusion coefficient DJ describing hop rates.

Uploaded by

Renato Quezada E
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
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Kinetic Monte Carlo

Triangular lattice

Diffusion
D = DJ
Thermodynamic
factor

Self Diffusion

Coefficient

N
kB T
=
=
ln x
N2 N

1
DJ =
(2d)t

N r 2
1
R i (t)

N
i=1

Diffusion
r
R j (t)

r
R i (t)

1
DJ =
(2d)t

N r 2
1
R i (t)

N
i=1

1
1
D* =
(2d)t N

i=1

r 2
R i (t)

Standard Monte Carlo to study


diffusion

Pick an atom at random

Standard Monte Carlo to study


diffusion

Pick an atom at random


Pick a hop direction

Standard Monte Carlo to study


diffusion

Pick an atom at random


Pick a hop direction
Calculate exp(E b k B T )

Standard Monte Carlo to study


diffusion

Pick an atom at random


Pick a hop direction
Calculate exp(E b k B T )
If ( exp(E b k B T ) >
random number) do the hop

Kinetic Monte Carlo


Consider all hops simultaneously

A. B. Bortz, M. H. Kalos, J. L. Lebowitz, J. Comput Phys, 17, 10 (1975).


F. M. Bulnes, V. D. Pereyra, J. L. Riccardo, Phys. Rev. E, 58, 86 (1998).

For each potential hop i,


calculate the hop rate

E
i
Wi = * exp

kB T

For each potential hop i,


calculate the hop rate

E
i
Wi = * exp

kB T
Then randomly choose a hop k, with probability

Wk

For each potential hop i,


calculate the hop rate

E
i
Wi = * exp

kB T
Then randomly choose a hop k, with probability

1 = random number

Wk

For each potential hop i,


calculate the hop rate

E
i
Wi = * exp

kB T
Then randomly choose a hop k, with probability

1 = random number
k1

N hops

W < W W
i

i=1

i= 0

Wk

W =

i= 0

Then randomly choose a hop k, with probability

1
k1

= random number
N hops

W < W W
i

i=1

Wk

W =

i= 0

i= 0

Time
After hop k we need to update the time
2

= random number

1
t = log 2
W

Two independent stochastic


variables:
the hop k and the waiting time t

k1

W < W W
i

i=1

N hops

W=

i= 0

E
i
Wi = * exp

kB T

1
t = log 2
W

i= 0

Kinetic Monte Carlo

Hop every time


Consider all possible hops simultaneously
Pick hop according its relative probability
Update the time such that t on average
equals the time that we would have waited
in standard Monte Carlo
A. B. Bortz, M. H. Kalos, J. L. Lebowitz, J. Comput Phys, 17, 10 (1975).
F. M. Bulnes, V. D. Pereyra, J. L. Riccardo, Phys. Rev. E, 58, 86 (1998).

Triangular 2-d lattice, 2NN


pair interactions
r
E( ) =

N latticesites

l=1

1
1

V
+
V

+
V

+
V

po int l
NNpair l
i
NNNpair l
j
o
2
2

i=
NNpairs
j=
NNNpairs

Activation barrier

E kra

1
= E activated state (E1 + E 2 )
2

E barrier = E kra

1
+ E final E initial
2

Thermodynamics
D = DJ

N
kB T
=
=
ln x
N2 N

Kinetics
D = DJ
DJ =

1
(2d)t

N r 2
1
R i (t)

N
i=1

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