Rolling and Sliding Modes of Nanodroplet Spreading: Molecular Simulations and a Continuum Approach.

Molecular simulations discover a new mode of dynamic wetting that manifests itself in the very earliest stages of spreading, after a droplet contacts a solid. The observed mode is a "rolling" type of motion, characterized by a contact angle lower than the classically assumed value of 180°, and precedes the conventional "sliding" mode of spreading. This motivates the development of a novel continuum framework that captures all modes of motion, allows the dominant physical mechanisms to be understood, and permits the study of larger droplets.

Modeling Leidenfrost Levitation of Soft Elastic Solids.

The elastic Leidenfrost effect occurs when a vaporizable soft solid is lowered onto a hot surface. Evaporative flow couples to elastic deformation, giving spontaneous bouncing or steady-state floating. The effect embodies an unexplored interplay between thermodynamics, elasticity, and lubrication: despite being observed, its basic theoretical description remains a challenge.

Diffusivity interfaces in lattice Monte Carlo simulations: Modeling inhomogeneous delivery and release systems.

Lattice Monte Carlo (LMC) simulations are widely used to investigate diffusion-controlled problems such as drug-release systems. The presence of an inhomogeneous diffusivity environment raises subtle questions about the interpretation of stochastic dynamics in the overdamped limit, an issue sometimes referred to as the "Ito-Stratonovich-isothermal dilemma." We propose a LMC formalism that includes the different stochastic interpretations in order to model the diffusion of particles in a space-dependent diffusivity landscape.

Application of microfluidic systems in modelling impacts of environmental structure on stress-sensing by individual microbial cells.

Environmental structure describes physical structure that can determine heterogenous spatial distribution of biotic and abiotic (nutrients, stressors etc.) components of a microorganism's microenvironment. This study investigated the impact of micrometre-scale structure on microbial stress sensing, using yeast cells exposed to copper in microfluidic devices comprising either complex soil-like architectures or simplified environmental structures.

Bouncing off the Walls: The Influence of Gas-Kinetic and van der Waals Effects in Drop Impact.

A model is developed for liquid drop impact on a solid surface that captures the thin film gas flow beneath the drop, even when the film's thickness is below the mean free path in the gas so that gas kinetic effects (GKE) are important. Simulation results agree with experiments, with the impact speed threshold between bouncing and wetting reproduced to within 5%, while a model without GKE overpredicts this value by at least 50%. To isolate GKE, the pressure dependence of the threshold is mapped and provides experimentally verifiable predictions.

Droplet Coalescence is Initiated by Thermal Motion.

The classical notion of the coalescence of two droplets of the same radius R is that surface tension drives an initially singular flow. In this Letter we show, using molecular dynamics simulations of coalescing water nanodroplets, that after single or multiple bridges form due to the presence of thermal capillary waves, the bridge growth commences in a thermal regime. Here, the bridges expand linearly in time much faster than the viscous-capillary speed due to collective molecular jumps near the bridge fronts.

Test of the diffusing-diffusivity mechanism using near-wall colloidal dynamics.

The mechanism of diffusing diffusivity predicts that, in environments where the diffusivity changes gradually, the displacement distribution becomes non-Gaussian, even though the mean-square displacement grows linearly with time. Here, we report single-particle tracking measurements of the diffusion of colloidal spheres near a planar substrate. Because the local effective diffusivity is known, we have been able to carry out a direct test of this mechanism for diffusion in inhomogeneous media.

Diffusing diffusivity: a model for anomalous, yet Brownian, diffusion.

Wang et al. [Proc. Natl.

Theory of end-labeled free-solution electrophoresis: is the end effect important?

In the theory of free-solution electrophoresis of a polyelectrolyte (such as the DNA) conjugated with a "drag-tag," the conjugate is divided into segments of equal hydrodynamic friction and its electrophoretic mobility is calculated as a weighted average of the mobilities of individual segments. If all the weights are assumed equal, then for an electrically neutral drag-tag, the elution time t is predicted to depend linearly on the inverse DNA length 1/M. While it is well-known that the equal-weights assumption is approximate and in reality the weights increase toward the ends, this "end effect" has been assumed to be small, since in experiments the t(1/M) dependence seems to be nearly perfectly linear.

Optimizing the accuracy of lattice Monte Carlo algorithms for simulating diffusion.

The behavior of a lattice Monte Carlo (LMC) algorithm (if it is designed correctly) must approach that of the continuum system that it is designed to simulate as the time step and the mesh step tend to zero. However, we show for an algorithm for unbiased particle diffusion that if one of these two parameters remains fixed, the accuracy of the algorithm is optimal for a certain finite value of the other parameter. In one dimension, the optimal algorithm with moves to the two nearest neighbor sites reproduces the correct second and fourth moments (and minimizes the error for the higher moments at large times) of the particle distribution and preserves the first two moments of the first-passage time distributions.

Modeling the separation of macromolecules: a review of current computer simulation methods.

Theory and numerical simulations play a major role in the development of improved and novel separation methods. In some cases, computer simulations predict counterintuitive effects that must be taken into account in order to properly optimize a device. In other cases, simulations allow the scientist to focus on a subset of important system parameters.

Algorithms for three-dimensional rigidity analysis and a first-order percolation transition.

A fast computer algorithm, the pebble game, has been used successfully to analyze the rigidity of two-dimensional (2D) elastic networks, as well as of a special class of 3D networks, the bond-bending networks, and enabled significant progress in studies of rigidity percolation on such networks. Application of the pebble game approach to general 3D networks has been hindered by the fact that the underlying mathematical theory is, strictly speaking, invalid in this case. We construct an approximate pebble game algorithm for general 3D networks, as well as a slower but exact algorithm, the relaxation algorithm, that we use for testing the new pebble game.

Self-organized criticality in the intermediate phase of rigidity percolation.

Experimental results for covalent glasses have highlighted the existence of a self-organized phase due to the tendency of glass networks to minimize internal stress. Recently, we have shown that an equilibrated self-organized two-dimensional lattice-based model also possesses an intermediate phase in which a percolating rigid cluster exists with a probability between zero and one, depending on the average coordination of the network. In this paper, we study the properties of this intermediate phase in more detail.

Self-organization with equilibration: a model for the intermediate phase in rigidity percolation.

Recent experimental results for covalent glasses suggest the existence of an intermediate phase attributed to the self-organization of the glass network resulting from the tendency to minimize its internal stress. However, the exact nature of this experimentally measured phase remains unclear. We modified a previously proposed model of self-organization by generating a uniform sampling of stress-free networks.

Activated sampling in complex materials at finite temperature: the properly obeying probability activation-relaxation technique.

While the dynamics of many complex systems is dominated by activated events, there are very few simulation methods that take advantage of this fact. Most of these procedures are restricted to relatively simple systems or, as with the activation-relaxation technique (ART), sample the conformation space efficiently at the cost of a correct thermodynamical description. We present here an extension of ART, the properly obeying probability ART (POP-ART), that obeys detailed balance and samples correctly the thermodynamic ensemble.

Mean-field conductivity in a certain class of networks.

We consider resistor networks, which are lattices with bonds represented by conductors and some of the bonds removed. It is known that effective medium theories predict that the effective conductivity of such networks is a linear function of the number of bonds present above the percolation threshold, but exact results for completely random networks deviate from linearity. We show that if instead we take a randomly chosen tree spanning the lattice and then start adding bonds to it at random, the conductivity changes linearly with the number of added bonds and coincides with the effective medium result for a given bond concentration.