title: Correlated dynamics of water and amphiphilic molecules in thin Newton black films.
abstract: The dynamical properties of amphiphilics in Newton black films, as well as those of the water confined between the two charged hydrophilic surfaces, have been calculated via a series of molecular dynamic calculations in several films with different water contents. A charged semiflexible amphiphilic model and the TIP5P model of water are used in our simulations [Z. Gamba, J. Chem. Phys. 129, 164901 (2008)]. We calculate the diffusion coefficients, reorientational dynamics, and the atomic density profile of water molecules as a function of the number of water molecules per amphiphilic (n(w)). We also analyze the reorientational motion of the amphiphilics and determine a strong correlation between the dynamics of water molecules and the translational and reorientational dynamics of the amphiphilics, as well as a correlation between the reorientational dynamics of the amphiphilics belonging to the upper and lower halves of the studied thin films.
authors.affiliation: Depto. de Física-GIT-CAC, Comisión Nacional de Energía Atómica, Av. Gral Paz 1499, (1650) San Martín, Buenos Aires, Argentina. dinapoli@tandar.cnea.gov.ar
authors.forename: S
authors.initials: S
authors.lastname: Di Napoli
authors.forename: Z
authors.initials: Z
authors.lastname: Gamba
mesh_terms: D000465:Algorithms; D000838:Anions / Q000737:chemistry; D004058:Diffusion; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D009038:Motion; D012964:Sodium / Q000737:chemistry; D012967:Sodium Dodecyl Sulfate / Q000737:chemistry; D055672:Static Electricity; D013499:Surface Properties; D013501:Surface-Active Agents / Q000737:chemistry; D013696:Temperature; D013997:Time Factors; D014867:Water / Q000737:chemistry*
chemical_list: D000838:Anions; D013501:Surface-Active Agents; D014867:Water; D012967:Sodium Dodecyl Sulfate; D012964:Sodium