Molecular simulations of sliding on SDS surfactant films

We use molecular dynamics simulations to study the frictional response of the anionic surfactant sodium dodecyl sulfate (SDS) monolayers and hemicylindrical aggregates physisorbed on gold. Our simulations of a sliding spherical asperity reveals two friction regimes: At low loads, the films show Amontons' friction with a friction force that rises linearly with normal load. At high loads, the friction force is independent of load as long as no direct solid-solid contact occurs. The transition between these two regimes happens when only a single molecular layer is confined in the gap between the sliding bodies. The friction force at high loads on a monolayer rises monotonically with film density and drops slightly with the transition to hemicylindrical aggregates. This monotonous increase of friction force is compatible with a traditional plowing model of sliding friction. At low loads, the friction coefficient reaches a minimum at intermediate surface concentrations. We attribute this behavior to a competition between adhesive forces, repulsion of the compressed film, and the onset of plowing.Comment: 14 pages, 10 figure

Capacitance, induced charges, and bound states of biased carbon nanotube systems

Although it has long been known that the classical notions of capacitance need modification at the nanoscale, in order to account for important quantum effects, very few first-principles investigations of these properties exist for any real material systems. Here we present the results of a large-scale ab initio investigation of the capacitance properties of carbon nanotube systems. The simulations are based on a recently developed real-space nonequilibrium Green's-function approach, with special attention being paid to the treatment of the bound states present in the system. In addition, use has been made of a symmetry decomposition scheme for the charge density. This is needed both to speed up the calculations and in order to study the origins of the induced charges. Specific systems investigated include two and three nested nanotube shells, the insertion of a capped nanotube into another, a connected (12,0)/(6,6) nanotube junction, and the properties of a nanotube acting as a probe over a flat aluminum surface. First-principles estimates of the capacitance matrix coefficients for all these systems are provided, along with a discussion of the quantum corrections. For the case of the nanotube junction, the numerical value of the capacitance is sufficiently high, as to be useful for future device applications.published_or_final_versio

Scratching Cu|Au nanolaminates

We used molecular dynamics simulations to study the scratching of CujAu nanolaminates of 5 nm layer thickness with a nanoscale indenter of 15 nm radius at normal forces between 0.5 µN and 2 µN. Our simulations show that Au layers wear quickly while Cu layers are more resistant to wear. Plowing was accompanied by the roughening of the Cu|Au heterointerface that lead to the folding of the nanolaminate structure at the edge of the wear track. Our explorative simulations hint at the complex deformation processes occurring in nanolaminates under tribological load

Parallelization of chip-based fluorescence immuno-assays with quantum-dot labelled beads

This paper presents an optical concept for the read-out of a parallel, bead-based fluorescence immunoassay conducted on a lab-on-a-disk platform. The reusable part of the modular setup comprises a detection unit featuring a single LED as light source, two emission-filters, and a color CCD-camera as standard components together with a spinning drive as actuation unit. The miniaturized lab-on-a-disk is devised as a disposable. In the read-out process of the parallel assay, beads are first identified by the color of incorporated quantum dots (QDs). Next, the reaction-specific fluorescence signal is quantified with FluoSpheres-labeled detection anti-bodies. To enable a fast and automated read-out, suitable algorithms have been implemented in this work. Based on this concept, we successfully demonstrated a Hepatitis-A assay on our disk-based lab-on-a-chip

Optimization of surface textures in hydrodynamic lubrication through the adjoint method

In this work we assess the applicability of the adjoint optimization technique for determining optimal surface topographies of two surfaces in relative motion in presence of a thin lubricant films that can cavitate. Among the existing numerical tools for topology optimization in engineering problems, the adjoint method represents a promising and versatile technique, which can also be applied to the field of full film tribology. In particular, the design of surfaces with complex textures can thoroughly benefit from this method, as it allows dealing with a large number of degrees of freedom at low computational cost. We show that this optimization method can be successfully applied to cavitating lubricant flows such as in pin-on-disc tribometers, giving the possibility to extend the results also to other typical applications such as journal and slider bearings. It is shown that the adjoint method can optimize the whole gap height distribution point by point in a more efficient way than traditional optimization approaches and parametric studies. In particular, thanks to the sensitivity analysis the adjoint method is able to find the placement and depth profile of each texture element

dtool and dserver: A flexible ecosystem for findable data

Making data FAIR—findable, accessible, interoperable, reproducible—has become the recurring theme behind many research data management efforts. dtool is a lightweight data management tool that packages metadata with immutable data to promote accessibility, interoperability, and reproducibility. Each dataset is self-contained and does not require metadata to be stored in a centralised system. This decentralised approach means that finding datasets can be difficult. dtool’s lookup server, short dserver, as defined by a REST API, makes dtool datasets findable, hence rendering the dtool ecosystem fit for a FAIR data management world. Its simplicity, modularity, accessibility and standardisation via API distinguish dtool and dserver from other solutions and enable it to serve as a common denominator for cross-disciplinary research data management. The dtool ecosystem bridges the gap between standardisation-free data management by individuals and FAIR platform solutions with rigid metadata requirements

Ion implantation in nanodiamonds: Size effect and energy dependence

Nanoparticles are ubiquitous in nature and are increasingly important for technology. They are subject to bombardment by ionizing radiation in a diverse range of environments. In particular, nanodiamonds represent a variety of nanoparticles of significant fundamental and applied interest. Here we present a combined experimental and computational study of the behaviour of nanodiamonds under irradiation by xenon ions. Unexpectedly, we observed a pronounced size effect on the radiation resistance of the nanodiamonds: particles larger than 8 nm behave similarly to macroscopic diamond (i.e. characterized by high radiation resistance) whereas smaller particles can be completely destroyed by a single impact from an ion in a defined energy range. This latter observation is explained by extreme heating of the nanodiamonds by the penetrating ion. The obtained results are not limited to nanodiamonds, making them of interest for several fields, putting constraints on processes for the controlled modification of nanodiamonds, on the survival of dust in astrophysical environments, and on the behaviour of actinides released from nuclear waste into the environment