Molecular Dynamics of Langmuir-Blodgett Films: II. Bilayers

Kim, K. S.; Tildesley, Dominic J.; Quirke, N.

doi:10.1080/08927029408021977

Cited by 6 publications

(2 citation statements)

References 10 publications

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“…30,31 In addition, surfactant and Langmuir-Blodgett monolayers have been simulated on solid surfaces. [32][33][34][35][36][37][38][39][40][41][42][43][44] An interpretation tool used in some of these works is the density profile: the height-dependent local concentration of atoms between surfaces. In numerous simulations of systems such as united-atom spheres [45][46][47][48][49][50] or chains, [51][52][53][54][55][56][57][58][59] discrete layering has been calculated near flat or featured surfaces, with a tendency to reach the bulk concentration (and thus random intermolecular packing) after three layers.…”

Section: Introductionmentioning

confidence: 99%

“…Some focused on self-assembled monolayers, − in which a chain end is chemically bound to the surface. Simulations have also focused on proposed applications of self-assembled monolayers, including corrosion resistance and engine wear additives. , In addition, surfactant and Langmuir−Blodgett monolayers have been simulated on solid surfaces. − …”

Section: Introductionmentioning

confidence: 99%

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Packing of Simulated Friction Modifier Additives under Confinement

Greenfield

Ohtani

2005

Langmuir

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Molecular dynamics simulations have been conducted to obtain detailed information regarding molecular structure and packing of surfactant-like "friction modifier" (FM) chains adsorbed to two confining surfaces under sliding conditions. The simulations are interpreted via the density profile, position-dependent fluctuations in the density profile, and parallel, interlayer position correlation functions. Heterogeneous FM structures were obtained. The adsorbed FM chains were found to form semi-ordered monolayers perpendicular to the atomically well-defined surface, with distinct segment positions in the density profile. More fluid layers with broader density profiles and larger fluctuations were formed by some unoriented FM chains oriented preferentially parallel to the surface, between the opposing monolayers. Segment position correlations parallel to the surface in the adsorbed layers were found at separations up to 30 A. These packings persisted for longer than 4 ns under sliding conditions that ranged from 0 to 7.5 m s(-1) (0 to 0.075 A ps(-1)). Monolayer structures were observed to remain unchanged under a wide range of normal pressures, with the corresponding changes in volume occurring in the gap between monolayers or between a monolayer and trapped fluid.

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