Solution of rate equation

Vasp transition state theory tools

Moderator: moderators

Post Reply
yudeng
Posts: 6
Joined: Sat Jun 19, 2021 3:04 pm

Solution of rate equation

Post by yudeng »

Dear Prof. Henkelman,

After I get the reaction barrier and the corresponding rate constant through cineb, how can I solve the first order reaction rate equation ( as shown in the attachment)? Can it be solved by the Sympy.solve module implemented in Python?

Unfortunately, when I use Python to solve the problem, I always get no solution.
Can you give me some advice?

Thank you very much.

yours
Yu
Attachments
rate_equation.png
rate_equation.png (112 KiB) Viewed 3150 times
graeme
Site Admin
Posts: 1999
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: Solution of rate equation

Post by graeme »

Dear Yu,
Unfortunately, I think this is outside the scope of my support in this forum. I do deal with these issues with my own graduate students, but here, I just want to make sure that you can calculate barriers with our VTST methods. I hope that your advisor can provide some guidance in terms of solving the rate equations. If you are really stuck, we could collaborate to sort this out, but I can't just look at these equations and suggest a reason why there is a problem solving them.
Graeme
yudeng
Posts: 6
Joined: Sat Jun 19, 2021 3:04 pm

Re: Solution of rate equation

Post by yudeng »

Ok, thank you Professor! I'll discuss it with my advisor again.
Post Reply