Michail E. Kavousanakis

Mechanisms of wetting transitions on patterned surfaces: continuum and mesoscopic analysis

Micro-or nano-structurally roughened solid surfaces exhibit a rich variety of wetting behavior types, ranging from superhydro- or superoleophobicity to superhydro- or superoleophilicity. Depending on their material chemistry, the scale and morphology of their roughness or even the application of external electric fields, their apparent wettability can be significantly modified giving rise to challenging technological applications by exploiting the associated capillary phenomena at the micrometer scale. Certain applications, however, are limited by hysteretic wetting transitions, which inhibit spontaneous switching between wetting states, requiring external stimuli or actuation like thermal heating. The presence of surface roughness, necessary for the manifestation of the superhydrophobicity, induces multiplicity of wetting states and the inevitable hysteresis appears due to considerable energy barriers separating the equilibrium states. Here, by using continuum as well as mesoscopic computational analysis we perform a systems level study of the mechanisms of wetting transitions on model structured solid surfaces. By tracing entire equilibrium solution families and determining their relative stability we are able to illuminate mechanisms of wetting transitions and compute the corresponding energy barriers. The implementation of our analysis to ‘real world’ structured or unstructured surfaces is straightforward, rendering our computational tools valuable not only for the realization of surfaces with addressable wettability through roughness design, but also for the design of suitable actuation for optimal switching between wetting states.

Enabling efficient energy barrier computations of wetting transitions on geometrically patterned surfaces

Proper roughness design is important in realizing surfaces with fully tunable wetting properties. Engineering surface roughness boils down to an energy barrier optimization problem, in which the geometric features of roughness serve as the optimization parameters. Computations of energy barriers, separating admissible equilibrium wetting states on patterned surfaces, have been demonstrated utilizing fine-scale simulators (e.g., lattice-Boltzmann for mesoscale and molecular dynamics for microscale simulations), however with substantial computational requirements. Here, by solving an augmented Young–Laplace equation with a disjoining pressure term, we demonstrate accurate and efficient computations of equilibrium shapes of entire millimeter sized droplets on patterned surfaces. In particular, by adopting a natural parameterization of the Young–Laplace equation along the liquid/air and liquid/solid interfaces, the tedious implementation of the Youngs contact angle boundary condition at multiple three phase contact lines is bypassed. We, thus, enable the computation of wetting transition energy barriers, separating the well-known Cassie–Baxter and Wenzel states, as well as intermediate states, but with negligible computational cost. We demonstrate the methods efficiency by computing the equilibrium of droplets on stripe-patterned surfaces, and compare the results with mesoscopic lattice Boltzmann simulations. Our computationally efficient continuum-level analysis can be readily applied to patterned surfaces with increased and unstructured geometric complexity, and straightforwardly coupled with shape optimizers towards the design of surfaces with desirable wetting behavior.

Mesoscopic model for microscale hydrodynamics and interfacial phenomena: Slip, films, and contact-angle hysteresis

We present a model based on the lattice Boltzmann equation that is suitable for the simulation of dynamic wetting. The model is capable of exhibiting fundamental interfacial phenomena such as weak adsorption of fluid on the solid substrate and the presence of a thin surface film within which a disjoining pressure acts. Dynamics in this surface film, tightly coupled with hydrodynamics in the fluid bulk, determine macroscopic properties of primary interest: the hydrodynamic slip; the equilibrium contact angle; and the static and dynamic hysteresis of the contact angles. The pseudo-potentials employed for fluid-solid interactions are composed of a repulsive core and an attractive tail that can be independently adjusted. This enables effective modification of the functional form of the disjoining pressure so that one can vary the static and dynamic hysteresis on surfaces that exhibit the same equilibrium contact angle. The modeled fluid-solid interface is diffuse, represented by a wall probability function that ultimately controls the momentum exchange between solid and fluid phases. This approach allows us to effectively vary the slip length for a given wettability (i.e., a given static contact angle) of the solid substrate.

Droplet spreading on rough surfaces: Tackling the contact line boundary condition

The complicated dynamics of the contact line of a moving droplet on a solid substrate often hamper the efficient modeling of microfluidic systems. In particular, the selection of the effective boundary conditions, specifying the contact line motion, is a controversial issue since the microscopic physics that gives rise to this displacement is still unknown. Here, a sharp interface, continuum-level, novel modeling approach, accounting for liquid/solid micro-scale interactions assembled in a disjoining pressure term, is presented. By following a unified conception (the model applies both to the liquid/solid and the liquid/ambient interfaces), the friction forces at the contact line, as well as the dynamic contact angle are derived implicitly as a result of the disjoining pressure and viscous effects interplay in the vicinity of the substrate’s intrinsic roughness. Previous hydrodynamic model limitations, of imposing the contact line boundary condition to an unknown number and reconfigurable contact lines, when modeling the spreading dynamics on textured substrates, are now overcome. The validity of our approach is tested against experimental data of a droplet impacting on a horizontal solid surface. The study of the early spreading stage on hierarchically structured and chemically patterned solid substrates reveal an inertial regime where the contact radius grows according to a universal power law, perfectly agreeing with recently published experimental findings.

Neither Lippmann nor Young: Enabling Electrowetting Modeling on Structured Dielectric Surfaces

Aiming to illuminate mechanisms of wetting transitions on geometrically patterned surfaces induced by the electrowetting phenomenon, we present a novel modeling approach that goes beyond the limitations of the Lippmann equation and is even relieved from the implementation of the Young contact angle boundary condition. We employ the equations of the capillary electrohydrostatics augmented by a disjoining pressure term derived from an effective interface potential accounting for solid/liquid interactions. Proper parametrization of the liquid surface profile enables efficient simulation of multiple and reconfigurable three-phase contact lines (TPL) appearing when entire droplets undergo wetting transitions on patterned surfaces. The liquid/ambient and the liquid/solid interfaces are treated in a unified context tackling the assumption that the liquid profile is wedge-shaped at any three-phase contact line. In this way, electric field singularities are bypassed, allowing for accurate electric field and liquid surface profile computation, especially in the vicinity of TPLs. We found that the invariance of the microscopic contact angle in electrowetting systems is valid only for thick dielectrics, supporting published experiments. By applying our methodology to patterned dielectrics, we computed all admissible droplet equilibrium profiles, including Cassie-Baxter, Wenzel, and mixed wetting states. Mixed wetting states are computed for the first time in electrowetting systems, and their relative stability is presented in a clear and instructive way.

Homoclinic bifurcations in radiating diffusion flames

We analyse the dynamics of a model describing a planar diffusion flame with radiative heat losses incorporating a single step kinetic using timestepping techniques for Lewis number equal to one. We construct the full bifurcation diagram with respect to the Damköhler number including the branches of oscillating solutions. Based on this analysis we found, for the first time, homoclinic bifurcations that mark the abrupt disappearance of the nonlinear oscillations near extinction as reported in experiments.

Coarse-grained analysis of stochastically simulated cell populations with a positive feedback genetic network architecture

Among the different computational approaches modelling the dynamics of isogenic cell populations, discrete stochastic models can describe with sufficient accuracy the evolution of small size populations. However, for a systematic and efficient study of their long-time behaviour over a wide range of parameter values, the performance of solely direct temporal simulations requires significantly high computational time. In addition, when the dynamics of the cell populations exhibit non-trivial bistable behaviour, such an analysis becomes a prohibitive task, since a large ensemble of initial states need to be tested for the quest of possibly co-existing steady state solutions. In this work, we study cell populations which carry the lac operon network exhibiting solution multiplicity over a wide range of extracellular conditions (inducer concentration). By adopting ideas from the so-called “equation-free” methodology, we perform systems-level analysis, which includes numerical tasks such as the computation of coarse steady state solutions, coarse bifurcation analysis, as well as coarse stability analysis. Dynamically stable and unstable macroscopic (population level) steady state solutions are computed by means of bifurcation analysis utilising short bursts of fine-scale simulations, and the range of bistability is determined for different sizes of cell populations. The results are compared with the deterministic cell population balance model, which is valid for large populations, and we demonstrate the increased effect of stochasticity in small size populations with asymmetric partitioning mechanisms.

How to Achieve Reversible Electrowetting on Superhydrophobic Surfaces

Collapse (Cassie to Wenzel) wetting transitions impede the electrostatically induced reversible modification of wettability on superhydrophobic surfaces, unless a strong external actuation (e.g., substrate heating) is applied. Here we show that collapse transitions can be prevented (the droplet remains suspended on the solid roughness protrusions) when the electrostatic force, responsible for the wetting modification, is smoothly distributed along the droplet surface. The above argument is initially established theoretically and then verified experimentally.

Effect of Intrinsic Noise on the Phenotype of Cell Populations Featuring Solution Multiplicity: An Artificial lac Operon Network Paradigm

Heterogeneity in cell populations originates from two fundamentally different sources: the uneven distribution of intracellular content during cell division, and the stochastic fluctuations of regulatory molecules existing in small amounts. Discrete stochastic models can incorporate both sources of cell heterogeneity with sufficient accuracy in the description of an isogenic cell population; however, they lack efficiency when a systems level analysis is required, due to substantial computational requirements. In this work, we study the effect of cell heterogeneity in the behaviour of isogenic cell populations carrying the genetic network of lac operon, which exhibits solution multiplicity over a wide range of extracellular conditions. For such systems, the strategy of performing solely direct temporal solutions is a prohibitive task, since a large ensemble of initial states needs to be tested in order to drive the system—through long time simulations—to possible co-existing steady state solutions. We implement a multiscale computational framework, the so-called “equation-free” methodology, which enables the performance of numerical tasks, such as the computation of coarse steady state solutions and coarse bifurcation analysis. Dynamically stable and unstable solutions are computed and the effect of intrinsic noise on the range of bistability is efficiently investigated. The results are compared with the homogeneous model, which neglects all sources of heterogeneity, with the deterministic cell population balance model, as well as with a stochastic model neglecting the heterogeneity originating from intrinsic noise effects. We show that when the effect of intrinsic source of heterogeneity is intensified, the bistability range shifts towards higher extracellular inducer concentration values.

Effect of cell heterogeneity on isogenic populations with the synthetic genetic toggle switch network: Bifurcation analysis of two-dimensional cell population balance models

The dynamics of gene regulatory networks are often modeled with the assumption of cellular homogeneity. However, this assumption contradicts the plethora of experimental results in a variety of systems, which designates that cell populations are heterogeneous systems in the sense that properties such as size, shape, and DNA/RNA content are unevenly distributed amongst their individuals. In order to address the implications of heterogeneity, we utilize the so-called cell population balance (CPB) models. Here, we solve numerically multivariable CPB models to study the effect of heterogeneity on populations carrying the toggle switch network, which features nonlinear behavior at the single-cell level. In order to answer whether this nonlinear behavior is inherited to the heterogeneous population level, we perform bifurcation analysis on the steady-state solutions of the CPB model. We show that bistability is present at the population level with the pertinent bistability region shrinking when the impact of heterogeneity is enhanced.