# What are simple applications of Monte Carlo simulations in chemistry, that can be done in Matlab?

I am trying to learn simulation myself and I have installed Matlab on my machine for that purpose. In web I have gone through some of the basics of Monte Carlo simulation, but I am unable to find a simple Monte Carlo simulation experiment for chemistry. I am trying to simulate growth of a nano particle during a wet synthesis. I have tried searching research articles, but as I am new to simulations most of them I didn't understand. If possible can you explain a simple Monte Carlo experiment in chemistry, which can be done in Matlab. Is it possible to simulate the growth of nano particles using the Monte Carlo method?

## 1 Answer

I've done a little simulation as a senior year elective, though not in Matlab. Can you be a little more specific about how/what you're trying to model with nanoparticle growth? Perhaps direct us to an abstract or two.

The first Monte Carlo simulation you should attempt is the drunken sailor problem. The basic idea is that you have a drunken sailor who has equal probability of taking a step forwards or backwards, and you let him stagger around on a one dimensional line for some number of steps (1000) and repeat the experiment a large number of times. You then get some summary statistics and plots around your experiment.

After you're comfortable with that concept, you can look at increasing complexity into 2 or 3 dimensional random walks, changing the weighting function (not 50-50 for each direction), or some specific algorithm such as Metropolis-Hastings Monte Carlo.

I hope this helps. If you're looking for specific programming help, posting on stack exchange would be a good idea.

• I think this is a good idea. The 2D random walk can lead into diffusion-limited aggregation (DLA) with "sticky" particles, which is related to some models of nanoparticle growth. Commented May 14, 2015 at 13:01