Can I model the kinetics for hydrogenation driven isomerization of cis- conversion to trans-fatty acids, catalyzed by clay surfaces?

[Woro]

I have measured cis-, trans- and saturated fatty acids in sediments influenced by fluids rich in hydrogen and suspect possible hydrogenation sequence from cis to trans to saturated fatty acids with increasing temperature. Is it possible to do kinetic modeling for the data of thermal maturity parameters versus cis, trans and saturated fatty acids with GWB? if yes, Please I will be grateful for assistance

[Brian Farrell]

You can use SpecE8 to figure the equilibrium distribution of species given a particular bulk composition and temperature. And you can account for redox disequilibrium as necessary. For more information, please see Chapter 7, Using SpecE8, in the GWB Essentials Guide.

In the GWB Standard package, React can account for various kinetic processes, including redox reactions that are catalyzed on mineral surfaces. For more information on modeling kinetic reactions, please see Chapter 4, Kinetic Reaction Paths, in the GWB Reaction Modeling Guide. You’ll likely be particularly interested in sections 4.1 and 4.2, which serve as an introduction to kinetics, as well as 4.6 and 4.6.1, which describe redox transformations and catalysis on mineral surfaces, respectively. You can also scan over a range of temperatures in React; see 3.4 Polythermal reaction paths in the GWB Reaction Modeling Guide.

Hope this helps,

Brian Farrell
Aqueous Solutions