Diffusion outer bounds - matlab

Question

I'm attempting to run this simple diffusion case (I understand that it isn't ideal generally), and I'm doing fine with getting the inside of the solid, but need some help with the outer edges.
global M
size=100
M=zeros(size,size);
M(25,25)=50;
for diffusive_steps=1:500
oldM=M;
newM=zeros(size,size);
for i=2:size-1;
for j=2:size-1;
%we're considering the ij-th pixel
pixel_conc=oldM(i,j);
newM(i,j+1)=newM(i,j+1)+pixel_conc/4;
newM(i,j-1)=newM(i,j-1)+pixel_conc/4;
newM(i+1,j)=newM(i+1,j)+pixel_conc/4;
newM(i-1,j)=newM(i-1,j)+pixel_conc/4;
end
end
M=newM;
end
It's a pretty simple piece of code, and I know that. I'm not very good at using Octave yet (chemist by trade), so I'd appreciate any help!

Answer 1

If you have concerns about the border of your simulation you could pad your matrix with NaN values, and then remove the border after the simulation has completed. NaN stands for not a number and is often used to denote blank data. There are many MATLAB functions work in a useful way with these values.
e.g. finding the mean of an array which has blanks:
nanmean([0 nan 5 nan 10])
ans =
5
In your case, I would start by adding a border of NaNs to your M matrix. I'm using 'n' instead of 'size', since size is an important function in MATLAB, and using it as a variable can lead to confusing errors.
n=100;
blankM=zeros(n+2,n+2);
blankM([1,end],:) = nan;
blankM(:, [1,end]) = nan;
Now we can define 'M'. N.B that the first column and row will be NaNs so we need to add an offset (25+1):
M = blankM;
M(26,26)=50;
Run the simulation through,
m = size(blankM, 1);
n = size(blankM, 2);
for diffusive_steps=1:500
oldM = M;
newM = blankM;
for i=2:m-1;
for j=2:n-1;
pixel_conc=oldM(i,j);
newM(i,j+1)=newM(i,j+1)+pixel_conc/4;
newM(i,j-1)=newM(i,j-1)+pixel_conc/4;
newM(i+1,j)=newM(i+1,j)+pixel_conc/4;
newM(i-1,j)=newM(i-1,j)+pixel_conc/4;
end
end
M=newM;
end
and then extract the area of interest
finalResult = M(2:end-1, 2:end-1);

Answer 2

One simple change you might make is to add a boundary of ghost cells, or halo, around the domain of interest. Rather than mis-use the name size I've used a variable called sz. Replace:
M=zeros(sz,sz)
with
M=zeros(sz+2,sz+2)
and then compute your diffusion over the interior of this augmented matrix, ie over cells (2:sz+1,2:sz+1). When it comes to considering the results, discard or just ignore the halo.
Even simpler would be to simply take what you already have and ignore the cells in your existing matrix which are on the N,S,E,W edges.
This technique is widely used in problems such as, and similar to, yours and avoids the need to write code which deals with the computations on cells which don't have a full complement of neighbours. Setting the appropriate value for the contents of the halo cells is a problem-dependent matter, 0 isn't always the right value.