TY  - UNPB
ID  - pittir8037
UR  - http://d-scholarship-dev.library.pitt.edu/8037/
A1  - Jenness, Glen Richard
TI  - Understanding Intermolecular Forces: DFT-SAPT studies on graphite-like acenes interacting with water
Y1  - 2011/09/28/
N2  - The interaction of water with graphene has been a quintessential example of hydrophobic interactions for many years. However, no reliable experimental or theoretical value exists for the water-graphene interaction energy. In the current document, the water-graphene interaction energy is explored using high-level ab initio methods. In addition, the water-graphene interaction energy is decomposed into its physical components in order to give further physical insight into the water-graphene interaction.Water is found in a variety of environments, ranging from small clusters to the bulk. Because of this, the development of accurate models capable of describing water in a wide range of environments has been an active area of research. In the second part of this document, the nature of the water--water interaction is explored and a new polarizable water model is presented.
AV  - public
KW  - DFT; DFT-SAPT; graphene; Intermolecular interactions; water; wavefunction
ER  -