SURFISS - A program for modeling the three-dimensional structures of interfacial surfactant layers

A molecular modeling program, SURFISS, is described which allows for the ge neration of representative configurations of surfactant molecules organized as planar monolayers at an air--liquid interface. The monolayer structures are generated by means of a conformational search optimization procedure u sing constraints derived from the data obtained in neutron reflectivity exp eriments. The utility of the program is demonstrated through successful sim ulations carried out for monolayers formed from the nonionic surfactant mon ododecyl hexaethylene glycol (C12E6) and the cationic surfactant hexadecyl trimethylammonium bromide (C(16)TAB).