Oh Seokmin

4 Questions 1 Answers 0 Followers

Questions related from Oh Seokmin

What is the difference between Acitvation energy calculated by Chemkin and DFT calculation(VASP)?

Hello, I'm interested in surface reaction mechanism. So I read some papers about this. There are two types of papers. 1.DFT calculation(VASP) using NEB method 2.Chemkin mechanism calculation I...

01 May 2023 4,049 0 View

Can I simulate molecular pump using ANSYS FLUENT?

I want to simulate CVD(Chemical vapor deposition) process. So I will use reactive flow module in ansys fluent. But I want to know if I can consider motion of molecular pump blades. I know about...

26 January 2023 3,538 1 View

How I can calculate gibbs free energy from MedeA VASP?

I will use DFT calculation tool, MedeA VASP, for calculating Gibbs free energy of gas phase and solid phase. I know that gas phase calculation using VASP may be uncorrect. But I can't use...

16 December 2022 6,478 1 View

What DFT tools is best for chemical reaction rate simulation with transition states? and how?

My purpose is to simulate Chemical reaction using Computational simulation tool (DFT tool) for aquiring transition state, activation energy, reaction rate depending on Temperature and Pressure. I...

13 December 2022 3,539 3 View