Switching On and Off the Coffee-Ring Effect in Drying Sessile Nanofluid Droplets

The diffusion-limited cluster aggregation (DLCA) model has been implemented in a three-dimensional (3D) domain with a shape of an approximately spherical cap for simulating the drying process of a sessile nanofluid droplet. The droplet evaporation is investigated with the pinned three-phase line, resulting in shrinking contact angle and outward capillary flow. The cluster-cluster aggregation between the particles is taken into account in the model, and the transition from the uniform deposition to the coffee-ring pattern is established by altering the sticking probability parameter. The results of the simulation turn to be consistent with the experimental observation. The influence of the parameters, such as particle volumetric concentration and relative domain size, are studied.

Aggregation Characteristics of Cu and Ag Nanoparticles in Presence of Starch as the Polymer Stabilizer

This presentation deals with the aggregation characteristics of Cu and Ag nanoparticles in presence of starch as the polymer stabilizer. Uncontrolled aggregation of the destabilized nanoparticles offers problem for applications based on surface plasmon activity. Polymer or small molecule surfactants are used to control nature of aggregation of nanoparticles produced by chemical reduction synthesis routes. Different growth models such as diffusion limited cluster aggregation (DLCA), reaction limited cluster aggregation (RLCA) proposed to explain the formation of fractal colloidal aggregates do not account for aggregate formation in presence of polymer or small molecule surfactants. We shall be discussing the role of starch on the aggregation characteristics of copper and silver nanoparticles formed by chemical reduction in aqueous conditions. The effect of NaOH concentration and consequently the pH on such aggregation kinetics during such synthesis is delineated. We use small angle x-ray scattering (SAXS) to quantitatively understand different aspects of aggregation behavior.

Multiscale Computer Simulation of Tensile and Compressive Strain in Polymer-Coated Silica Aerogels

While the low thermal conductivities of silica aerogels have made them of interest to the aerospace community as lightweight thermal insulation, the application of conformal polymer coatings to these gels increases their strength significantly, making them potentially useful as structural materials as well. In this work we perform multiscale computer simulations to investigate the tensile and compressive strain behavior of silica and polymer-coated silica aerogels. Aerogels are made up of clusters of interconnected particles of amorphous silica of less than bulk density. We simulate gel nanostructure using a Diffusion Limited Cluster Aggregation (DLCA) procedure, which produces aggregates that exhibit fractal dimensions similar to those observed in real aerogels. We have previously found that model gels obtained via DLCA exhibited stress-strain curves characteristic of the experimentally observed brittle failure. However, the strain energetics near the expected point of failure were not consistent with such failure. This shortcoming may be due to the fact that the DLCA process produces model gels that are lacking in closed-loop substructures, compared with real gels. Our model gels therefore contain an excess of dangling strands, which tend to unravel under tensile strain, producing non-brittle failure. To address this problem, we have incorporated a modification to the DLCA algorithm that specifically produces closed loops in the model gels. We obtain the strain energetics of interparticle connections via atomistic molecular statics, and abstract the collective energy of the atomic bonds into a Morse potential scaled to describe gel particle interactions. Polymer coatings are similarly described. We apply repeated small uniaxial strains to DLCA clusters, and allow relaxation of the center eighty percent of the cluster between strains. The simulations produce energetics and stress-strain curves for looped and nonlooped clusters, for a variety of densities and interaction parameters.

Structure and Thermal Conductivity of Silica Aerogels from Computer Simulations

ABSTRACTAerogels are of current interest in the aerospace community due to their light weight and low thermal conductivity, making them suitable for a variety of applications, notably cryotank insulation.These gels typically exhibit a complex structure; the smallest feature is a “primary” particle of amorphous silica, typically 2-5nm in diameter. The primary particles aggregate to form “secondary” particles, typically an order of magnitude larger, and these, in turn, form pearl-necklace structures whose details depend on the density. The gels appear to exhibit fractal dimensionality, at least over a small range of length scales.In this work, we investigate the relationship between the structure of the gels, their dimensionality and density, and their thermal conductivity. We model the secondary-particle aggregate structure using a modified Diffusion Limited Cluster Aggregation (DLCA) model. The model produces qualitatively different structures at low and high densities that are consistent with experimental observation. At lower densities, we find evidence for a transition from fractal behavior at small length scales to approximately compact behavior at larger lengths.We model the thermal conductivity using a variant of the random resistor network approach that has been used to describe, e.g. hopping electrical conduction in doped semiconductors. In our model, each secondary particle is assigned an effective thermal conductance that depends on the particle's size, and on the details of its contacts with neighboring particles; the conductivity of the gel network is obtained using standard numerical techniques. The scaling of the thermal conductivity with density and fractal dimension is discussed.