Name
Title | ||
|---|---|---|
A generating equation for mixing rules and two new mixing rules for interatomic potential energy parameters |
Abstract | ||
|---|---|---|
A generating equation for the mixing rules of interatomic potential energy parameters is proposed. It is demonstrated that this equation can, indeed, reproduce many popular mixing rules. A weighting matrix is used with the generating equation. This weighting matrix approach is superior to the present status of mixing rule development. A systematic framework is given for devising new mixing rules and/or comparing them. Two new mixing rules, which are more accurate than the available rules in the literature, are proposed. These rules are capable of reproducing the collision diameter and well-depth parameters for the binary values of noble gases to within their experimental uncertainties. (C) 2004 Wiley Periodicals, Inc. |
Year | DOI | Venue |
|---|---|---|
2004 | 10.1002/jcc.10418 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
mixing rules,combining rules,Lennard-Jones,MADAR-1,Lorentz-Berthelot,Waldman-Hagler | Weighting,Noble gas,Matrix (mathematics),Computational chemistry,Collision,Combining rules,A-weighting,Interatomic potential,Mathematics,Binary number | Journal |
Volume | Issue | ISSN |
25 | 5 | 0192-8651 |
Citations | PageRank | References |
2 | 0.40 | 1 |
Authors | ||
2 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Ali Khalaf Al-matar | 1 | 2 | 0.40 |
| David A. Rockstraw | 2 | 2 | 0.74 |