| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 6592187 | Chemical Engineering Science | 2013 | 9 Pages |
Abstract
⸠Novel application of Kinetic Monte Carlo (kMC) to polyatomic molecules. ⸠Simplicity of the Kinetic Monte Carlo scheme because of its rejection-free moves. ⸠Chemical potential calculation is simple in kMC without recourse to Widom method. ⸠Kinetic Monte Carlo scheme achieves convergence faster. ⸠Kinetic Monte Carlo works well with dense phase where conventional schemes fail
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Chunyan Fan, D.D. Do, D. Nicholson, E. Ustinov,