Free energy profiles of guanidinium acetate and methylammonium acetate ion pairs in water were calculated using Monte Carlo simulations. Both systems display a single shallow free energy minimum at a distance corresponding to a contact ion pair. Hydrogen bonding between the ions is an important feat
Monte-Carlo Simulation of the Effects of Charges on Water and Ions in a Tapered Pore
โ Scribed by Michael E. Green; Jianjun Lu
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 575 KB
- Volume
- 171
- Category
- Article
- ISSN
- 0021-9797
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The positions and orientations of water molecules in violuric acid crystals have been determined with the Metropolis Monte Carlo method. The interaction potentials between water and violuric acid needed in the simulation have been developed using ab initio calculations corrected for the basis set su
## Abstract Homogeneous nucleation in polymers and subsequent crystallization in spaces confined relative to spherulitic dimensions in one direction has been simulated for a wide range of nucleation and growth rates. An empirical equation based on simulation results relating an Avrami exponent of c
The effects of the reactivity of a crosslinking agent on the microphaseseparated structure of sequential interpenetrating polymer networks are analyzed with a Monte Carlo simulation technique. The simulation results showed that the maximum structure factor decreases with an increasing crosslinking r