Shape matters—the interaction of gold nanoparticles with model lung surfactant monolayers

The lung surfactant monolayer (LSM) forms the main biological barrier for any inhaled particles to enter our bloodstream, including gold nanoparticles (AuNPs) present as air pollutants and under investigation for use in biomedical applications. Understanding the interaction of AuNPs with lung surfactant can assist in understanding how AuNPs enter our lungs. In this study, we use coarse-grained molecular dynamics simulations to investigate the effect of four different shape D AuNPs (spherical, box, icosahedron and rod) on the structure and dynamics of a model LSM, with a particular focus on differences resulting from the shape of the AuNP. Monolayer-AuNP systems were simulated in two different states: the compressed state and the expanded state, representing inhalation and exhalation conditions, respectively. Our results indicate that the compressed state is more affected by the presence of the AuNPs than the expanded state. Our results show that in the compressed state, the AuNPs prevent the monolayer from reaching the close to zero surface tension required for normal exhalation. In the compressed state, all four nanoparticles (NPs) reduce the lipid order parameters and cause a thinning of the monolayer where the particles drag surfactant molecules into the water phase. Comparing the different properties shows no trend concerning which shape has the biggest effect on the monolayer, as shape-dependent effects vary among the different properties. Insights from this study might assist future work of how AuNP shapes affect the LSM during inhalation or exhalation conditions.

Scale-Dependent Friction-Coverage Relations and Non-Local Dissipation in Surfactant Monolayers

Surfactant molecules, known as organic friction modifiers (OFMs), are routinely added to lubricants to reduce friction and wear between sliding surfaces. In macroscale experiments, friction generally decreases as the coverage of OFM molecules on the sliding surfaces increases; however, recent nanoscale experiments with sharp atomic force microscopy (AFM) tips have shown increasing friction. To elucidate the origin of these opposite trends, we use nonequilibrium molecular dynamics (NEMD) simulations and study kinetic friction between OFM monolayers and an indenting nanoscale asperity. For this purpose, we investigate various coverages of stearamide OFMs on iron oxide surfaces and silica AFM tips with different radii of curvature. We show that the differences between the friction-coverage relations from macroscale and nanoscale experiments are due to molecular plowing in the latter. For our small tip radii, the friction coefficient and indentation depth both have a non-monotonic dependence on OFM surface coverage, with maxima occurring at intermediate coverage. We rationalise the non-monotonic relations through a competition of two effects (confinement and packing density) that varying the surface coverage has on the effective stiffness of the OFM monolayers. We also show that kinetic friction is not very sensitive to the sliding velocity in the range studied, indicating that it originates from instabilities. Indeed, we find that friction predominately originates from plowing of the monolayers by the leading edge of the tip, where gauche defects are created, while thermal dissipation is mostly localised in molecules towards the trailing edge of the tip, where the chains return to a more extended conformation.<br>

Kelvin probe force microscopy to study electrostatic interactions of DNA with lipid–gemini surfactant monolayers for gene delivery

Electrostatic interactions that drive assembly of lipid–gemini surfactant films with DNA in a gene delivery system are revealed by KPFM.

Scale-Dependent Friction-Coverage Relations and Non-Local Dissipation in Surfactant Monolayers

<div>Surfactant molecules, known as organic friction modi?ers (OFMs), are added to lubricants to reduce friction and wear between sliding surfaces. In macroscale experiments, friction generally decreases as the coverage of OFM molecules on the sliding surfaces increases. However, recent nanoscale experiments with sharp atomic force microscopy (AFM) tips have shown increasing friction. To elucidate the origin of these opposite trends, we use nonequilibrium molecular dynamics (NEMD) simulations and study kinetic friction between OFM monolayers and an indenting nanoscale asperity. For this purpose, we study various coverages of stearamide OFMs on iron oxide surfaces and silica AFM tips with different radii of curvature. For our small tip radii, the friction coefficient and indentation depth both have a non-monotonic dependence on OFM surface coverage, with maxima occurring at intermediate coverage. This suggests that friction is dominated by plowing. We rationalise the non-monotonic relations through</div><div>a competition of two effects (confinement and packing density) that varying the surface coverage has on the effective stiffness of the OFM monolayers. We also show</div><div>that kinetic friction is not very sensitive to the sliding velocity in the range studied, indicating that it originates from instabilities. Indeed, while friction predominately</div><div>originates from the plowing action of the monolayers by the leading edge of the tip, thermal dissipation is mostly localised in molecules towards the trailing edge of the tip.</div>

Scale-Dependent Friction-Coverage Relations and Non-Local Dissipation in Surfactant Monolayers

<div>Surfactant molecules, known as organic friction modi?ers (OFMs), are added to lubricants to reduce friction and wear between sliding surfaces. In macroscale experiments, friction generally decreases as the coverage of OFM molecules on the sliding surfaces increases. However, recent nanoscale experiments with sharp atomic force microscopy (AFM) tips have shown increasing friction. To elucidate the origin of these opposite trends, we use nonequilibrium molecular dynamics (NEMD) simulations and study kinetic friction between OFM monolayers and an indenting nanoscale asperity. For this purpose, we study various coverages of stearamide OFMs on iron oxide surfaces and silica AFM tips with different radii of curvature. For our small tip radii, the friction coefficient and indentation depth both have a non-monotonic dependence on OFM surface coverage, with maxima occurring at intermediate coverage. This suggests that friction is dominated by plowing. We rationalise the non-monotonic relations through</div><div>a competition of two effects (confinement and packing density) that varying the surface coverage has on the effective stiffness of the OFM monolayers. We also show</div><div>that kinetic friction is not very sensitive to the sliding velocity in the range studied, indicating that it originates from instabilities. Indeed, while friction predominately</div><div>originates from the plowing action of the monolayers by the leading edge of the tip, thermal dissipation is mostly localised in molecules towards the trailing edge of the tip.</div>