Critical constants by simulation.
April 12, 2011 6:02 PM Subscribe
I am wondering if there are generally accepted ways of getting the critical constants (acentric factor, critical pressure and temperature) of a substance from a simulation of some sort (i.e. quantum chemistry)
posted by selenized to science & nature (3 answers total) 2 users marked this as a favorite
I just finished taking a chemical engineering course that focused on various models and equations of state for gases and liquids and how to use them to solve chemical engineering problems. The equations of state all depend on the acentric factor, critical pressure, and critical temperature.
Previously I've taken an introduction to computational chemistry course that focused on using ab initio methods to determine properties of a substance.
I'm wondering if there is some straightforward way of running a few simulations and exploiting some property of the critical point to get the critical constants.