Programming

Here's another post on some work we've done for a client that deals with modeling chemical rate equations. The introductory post talks about the overview; here I'll discuss how one can numerically integrate differential equations.

The basic problem that we want to address is how to calculate the amounts of chemical products that come out of a rate equation such as:

A + B ⇌ AB

with A having a concentration [A], B having a concentration [B], and AB having a concentration [AB]. The rate constants are kf and kr (forward and reverse).

We are in the process of finishing up a project for one of clients, and we thought it might be interesting to discuss one part of the project that we are working on, because it touches on some of more complex pieces of the work that we do.

We have been writing a chemical rate equation modeling package that can take a set of chemical species with their concentrations, and the rate equations plus rate constants, and derive the differential equations that calculate the time evolution of chemical equations.

The Stopwatch class  is a quick and easy way to get executing timings from your code.

The example code below shows how to get the execution time from a section of code: