Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase.

@article{Zhang2018ImprovementOT,
  title={Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase.},
  author={Weiwei Zhang and Adri C T van Duin},
  journal={The journal of physical chemistry. B},
  year={2018},
  volume={122 14},
  pages={4083-4092}
}
The ReaxFF protein reactive force field (protein-2013) has been successfully employed to simulate the biomolecules and membrane fuel cells, but it inaccurately describes the weak interaction of functionalized hydrocarbon/water molecules in condensed phase, especially for the density. In this article, the development of a ReaxFF force field (CHON-2017_weak… CONTINUE READING