Free energy in nanostructures in liquid environment

• Grant number: 11/03219-8
• Support Opportunities: Regular Research Grants
• Start date: August 01, 2011
• End date: July 31, 2013
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Eudes Eterno Fileti
• Grantee: Eudes Eterno Fileti
• Host Institution: Instituto de Ciência e Tecnologia (ICT). Universidade Federal de São Paulo (UNIFESP). Campus São José dos Campos. São José dos Campos , SP, Brazil
• Associated researchers: Roberto Rivelino de Melo Moreno ; Thaciana Valentina Malaspina Fileti

Abstract

In this project computer simulations will be used to study nanostructures in liquid environment. Main focus will be the determination of the free energy associated with important physical and chemical processes in liquid medium, such as hydration, hydrophobic dimerization and aggregation. Additionally, structural and dynamical properties of these systems will also be examined. Atomistic molecular dynamics simulation will be used to study free energy difference for processes involving nanostructures in solution. There are many open problems for which a physical-chemical-based evaluation of the free energy does not exist yet. Here, three of these problems are proposed, namely, A) the study of the stability of linear peptide nanotubes in aqueous phase, B) the parameterization of a force field for polyhydroxylated fullerene (fullerenol) and the study of their hydration process and C) the study of ionic liquids and their solvation properties and finally. (AU)