Chemistry Research

Abstract

Philip Morris research center scientists use a computer program called CECTRP, for Chemical Equilibrium Composition and Transport Properties, to gain insight into the behavior of atoms as they progress along the reaction pathway. Use of the program lets the scientist accurately predict the behavior of a given molecule or group of molecules. Computer generated data must be checked by laboratory experiment, but the use of CECTRP saves the researchers hundreds of hours of laboratory time since experiments must run only to validate the computer's prediction. Philip Morris estimates that had CECTRP not been available, at least two man years would have been required to develop a program to perform similar free energy calculations.