Structure and dynamics of heterogeneous molecular systems

• Main Author: Roney, Alfred B
• Format: Others
• Published: Scholar Commons 2006
• Subjects: Propanol; Water; Liquid; Polarizability; Dipoles; Spectra; Signal processing; Thole; Model; American Studies; Arts and Humanities
• Online Access: http://scholarcommons.usf.edu/etd/2680; http://scholarcommons.usf.edu/cgi/viewcontent.cgi?article=3679&context=etd

Although current classical force fields describe homogeneous single-componentsystems fairly well, they do not represent the response of an individual molecule's electronic structure to its local environment with enough detail to reliably predict atomic motions in interfacial regions such as a solvation structure or liquid surface.Since most chemical processes of non-trivial interest involve two or more dissimilar molecules interacting at a short distance, molecular models must accurately simulate the interactions between different molecular species as well as bulk behavior in order to provide useful information. Results from two simulation studies are presented to illustrate both the utility of current point-charge electrostatics models in liquid structure determination and the critical importance of modeling induction effects in liquid water.