title: Structures and properties of Newton black films characterized using molecular dynamics simulations.
abstract: We used molecular dynamics (MD) simulations to investigate the structures and properties of Newton black films (NBF) for several surfactants: sodium dodecyl sulfate (SDS), cetyltrimethylammonium bromide (C16TAB), and surfactin using film thicknesses up to 10 nm. By calculating the interface formation energy for various packing conditions on the surface pressure-area isotherm, we found that the most probable surface concentration is approximately 42 A(2)/molecule for SDS and C16TAB and approximately 170 A(2)/molecule for surfactin. We then used this most probable concentration of each surfactant to simulate NBF with various film thicknesses. From analyzing the disjoining pressure-film thickness isotherms with the density profiles and the solvation coordination number, we found that the increase of the disjoining pressure during the film thinning was coupled with the change in inner structure of the NBF (i.e., density profile and the solvation of ionic entities). In the range of film thicknesses less than approximately 30 A, the disjoining pressures for the SDS and C16TAB were found to be larger than that of the surfactin. We predicted the Gibbs elasticity (175 dyn/cm for surfactin; 109 dyn/cm for C16TAB; 38 dyn/cm for SDS) required to assess the stability of NBF against surface concentration fluctuations, and the shear modulus (6.5 GPa for the surfactin; 6.1 GPa for the C16TAB; 3.5 GPa for the SDS) and the yield stress (approximately 0.8 GPa for surfactin; approximately 0.8 GPa for C16TAB; approximately 0.4 GPa for the SDS) to assess the mechanical stability against the externally imposed mechanical perturbation.
authors.affiliation: Materials and Process Simulation Center (MC 139-74) California Institute of Technology, Pasadena, CA 91125, USA.
authors.forename: Seung Soon
authors.initials: SS
authors.lastname: Jang
authors.forename: William A
authors.initials: WA
authors.lastname: Goddard
mesh_terms: D000465:Algorithms; D000077286:Cetrimonium; D002593:Cetrimonium Compounds / Q000737:chemistry; D003198:Computer Simulation; D004548:Elasticity; D008567:Membranes, Artificial; D008956:Models, Chemical; D012212:Rheology; D012967:Sodium Dodecyl Sulfate / Q000737:chemistry; D013500:Surface Tension; D013501:Surface-Active Agents / Q000737:chemistry*; D013696:Temperature; D013816:Thermodynamics
chemical_list: D002593:Cetrimonium Compounds; D008567:Membranes, Artificial; D013501:Surface-Active Agents; D012967:Sodium Dodecyl Sulfate; D000077286:Cetrimonium