Scribd
Upload
122 views

Matlab Code

This document contains the code for running a Monte Carlo simulation of a catalytic reaction on a lattice surface. It initializes parameters like the lattice size and number of steps. It then runs a loop that selects a random site, determines the reaction probability, and performs an adsorption, diffusion, or reaction move. Site occupations and reaction counts are tracked over time. The surface configuration and reaction rates are recorded periodically to analyze the dynamics.

Uploaded by

rupertdeng
Copyright
© Attribution Non-Commercial (BY-NC)
Available Formats
Download as TXT, PDF, TXT or read online on Scribd
122 views

Matlab Code

This document contains the code for running a Monte Carlo simulation of a catalytic reaction on a lattice surface. It initializes parameters like the lattice size and number of steps. It then runs a loop that selects a random site, determines the reaction probability, and performs an adsorption, diffusion, or reaction move. Site occupations and reaction counts are tracked over time. The surface configuration and reaction rates are recorded periodically to analyze the dynamics.

Uploaded by

rupertdeng
Copyright
© Attribution Non-Commercial (BY-NC)
Available Formats
Download as TXT, PDF, TXT or read online on Scribd
You are on page 1/ 3

clear all

% initialization
L=20; % lattice size
MCS=20000; % monte carlo step
avg=5; % average 10 MCS as one data point
lattice=zeros(L,L); % 0 for bare site, 1 for CO, 2 for O_a, 3 for O_s
n1=0; theta1=zeros(MCS/avg,1); % CO_ad
n2=0; theta2=zeros(MCS/avg,1); % O_ad
n3=0; theta3=zeros(MCS/avg,1); % O_sub
n_co2=0; rate=zeros(MCS/avg,1); % CO2 reaction rate per site per MCS
% pattern 10000mcs to 15000mcs
pattern=zeros(20,2000);
temp=zeros(L^2*avg,3); % temporary matrix for data average
near=zeros(1,2); % NN for Nearest-Neighbour index
next=zeros(1,2); % NNN for Next Nearest-Neighbour index
Ndiff=10; % diffusion control parameter
p_rea=1/(1+Ndiff);
T=522;
k_co=10.7;
k_o2=10.7;
k_LH=1.704*10^7*exp(-5054.15/T);
k_des=2*10^16*exp(-19205.78/T);
k_sub=8.971*10^3*exp(-4144.40/T);
k_rev=2.984*10^3*exp(-4144.40/T);
p_co=k_co/(k_LH+k_des);
p_o2=k_o2/(k_LH+k_des);
p_des=k_des/(k_LH+k_des);
p_ox=k_sub/(k_LH+k_des);
p_red=k_rev/k_LH;
x=0; y=0; % lattice site index
rou1=0; rou2=0; rou3=0; % random parameter
trial=0; % absorption-reaction trial number
index=0; % theta1 theta2 theta3 time index
% reaction marker
mark1=0; % CO diffusion
mark2=0; % CO adsorption
mark3=0; % O2 adsorption
mark4=0; % CO desorption
mark5=0; % LH
mark6=0; % Oxidation formation
mark7=0; % Oxidation reduction
reaction=zeros(100,7);
% monte carlo loop
while trial<MCS*L^2 % total number of monte carlo trials
rou1=rand(1); rou2=rand(1); rou3=rand(1);
x=randi(L); y=randi(L);
near=NN(x,y,L); next=NNN(x,y,L);
if rou1>p_rea
if lattice(x,y)==1 && lattice(near(1,1), near(1,2))==0
lattice(x,y)=0; lattice(near(1,1), near(1,2))=1;
mark1=mark1+1;
end
elseif rou1<=p_rea
if lattice(x,y)==0
if rou2<=p_co
lattice(x,y)=1; n1=n1+1; mark2=mark2+1;
elseif rou2>p_co && rou2<=(p_co+p_o2) && lattice(next(1,1), next(1,2
))==0
lattice(x,y)=2;
lattice(next(1,1), next(1,2))=2; n2=n2+2;
mark3=mark3+1;
end
elseif lattice(x,y)==2
if rou2<=p_ox
lattice(x,y)=3; n3=n3+1; n2=n2-1; mark6=mark6+1;
elseif rou2>p_ox && lattice(near(1,1), near(1,2))==1
lattice(x,y)=0;
lattice(near(1,1), near(1,2))=0; n1=n1-1; n2=n2-1; n_co2=n_co2+1
;
mark5=mark5+1;
end
elseif lattice(x,y)==1
if rou2<=p_des
lattice(x,y)=0; n1=n1-1; mark4=mark4+1;
elseif rou2>p_des && lattice(near(1,1), near(1,2))==2
lattice(x,y)=0;
lattice(near(1,1), near(1,2))=0; n1=n1-1; n2=n2-1; n_co2=n_co2+1
;
mark5=mark5+1;
elseif rou2>p_des && lattice(near(1,1), near(1,2))==3
if rou3<=p_red
lattice(x,y)=0;
lattice(near(1,1), near(1,2))=0; n1=n1-1; n3=n3-1; n_co2=n_c
o2+1;
mark7=mark7+1;
end
end
elseif lattice(x,y)==3
if rou3<=p_red && lattice(near(1,1),near(1,2))==1
lattice(x,y)=0;
lattice(near(1,1), near(1,2))=0; n3=n3-1; n1=n1-1; n_co2=n_co2+1
;
mark7=mark7+1;
end
end

temp(mod(trial, L^2*avg)+1,1)=n1;
temp(mod(trial, L^2*avg)+1,2)=n2;
temp(mod(trial, L^2*avg)+1,3)=n3;
if mod(trial+1, L^2*avg)==0
index=(trial+1)/(L^2*avg);
theta1(index)=sum(temp(:,1))/L^2/(L^2*avg);
theta2(index)=sum(temp(:,2))/L^2/(L^2*avg);
theta3(index)=sum(temp(:,3))/L^2/(L^2*avg);
rate(index)=n_co2/L^2/avg;
n_co2=0;
if index>2000 && index<=3000 && mod(index-2000,10)==0
pattern(:,((index-2010)*2+1):(index-2000)*2)=lattice;
reaction((index-2000)/10,1)=mark1/avg/10;
reaction((index-2000)/10,2)=mark2/avg/10;
reaction((index-2000)/10,3)=mark3/avg/10;
reaction((index-2000)/10,4)=mark4/avg/10;
reaction((index-2000)/10,5)=mark5/avg/10;
reaction((index-2000)/10,6)=mark6/avg/10;
reaction((index-2000)/10,7)=mark7/avg/10;
mark1=0;
mark2=0;
mark3=0;
mark4=0;
mark5=0;
mark6=0;
mark7=0;
end
end
trial=trial+1;
end
end
% real time scale
time=zeros(MCS/avg,1);
i=0;
for i=1:MCS/avg
time(i)=avg*i/k_tot;
end

You might also like