Kihara and Lennard-Jones parameters for the isomeric hexanes
β Scribed by Richard G. Griskey; Siu Yuen Fok; Charles W. Stuewe
- Publisher
- American Institute of Chemical Engineers
- Year
- 1964
- Tongue
- English
- Weight
- 295 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0001-1541
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Obtaining accurate LennardαJones L-J parameters is a vital part of the optimization of empirical force fields due to their significant contribution to condensed-phase properties. We present a novel approach to optimize L-J parameters via the use of ab initio data on interactions between rare gas ato
Lennard-Jones parameters for La 3 , Nd 3 , Gd 3 , and Yb 3 have been derived by Monte Carlo freeenergy perturbation simulations that correctly reproduce the experimental free energy of hydration in water, modeled as TIP3P, to within 1 % both absolutely and relatively. The radial distribution functio