Electrowetting Controls the Deposit Patterns of Evaporated Salt Water Nanodroplets.

So-called "coffee-ring" stains are the deposits remaining after complete evaporation of droplets containing nonvolatile solutes. In this paper we use molecular dynamics to simulate the evaporation of salt water nanodroplets in the presence of an applied electric field. We demonstrate, for the first time, that electrowetted nanodroplets can produce various deposit patterns, which vary substantially from the original ringlike deposit that occurs when there is no electric field. If a direct current (dc) electric field with strength greater than 0.03 V/Å is imposed parallel to the surface, after the water evaporates the salt crystals form a deposit on the substrate in a ribbon pattern along the field direction. However, when an alternating current (ac) electric field is applied the salt deposit patterns can be either ringlike or clump, depending on the strength and frequency of the applied ac field. We find that an ac field of high strength and low frequency facilitates the regulation of the deposit patterns: the threshold electric field strength for the transition from ringlike to clump is approximately 0.006 V/Å. These findings have potential application in fabricating nanostructures and surface coatings with desired patterns.

Electric fields can control the transport of water in carbon nanotubes.

The properties of water confined inside nanotubes are of considerable scientific and technological interest. We use molecular dynamics to investigate the structure and average orientation of water flowing within a carbon nanotube. We find that water exhibits biaxial paranematic liquid crystal ordering both within the nanotube and close to its ends. This preferred molecular ordering is enhanced when an axial electric field is applied, affecting the water flow rate through the nanotube. A spatially patterned electric field can minimize nanotube entrance effects and significantly increase the flow rate.

Flow enhancement in nanotubes of different materials and lengths.

The high water flow rates observed in carbon nanotubes (CNTs) have previously been attributed to the unfavorable energetic interaction between the liquid and the graphitic walls of the CNTs. This paper reports molecular dynamics simulations of water flow in carbon, boron nitride, and silicon carbide nanotubes that show the effect of the solid-liquid interactions on the fluid flow. Alongside an analytical model, these results show that the flow enhancement depends on the tube's geometric characteristics and the solid-liquid interactions.

Barriers to superfast water transport in carbon nanotube membranes.

Carbon nanotube (CNT) membranes hold the promise of extraordinary fast water transport for applications such as energy efficient filtration and molecular level drug delivery. However, experiments and computations have reported flow rate enhancements over continuum hydrodynamics that contradict each other by orders of magnitude. We perform large scale molecular dynamics simulations emulating for the first time the micrometer thick CNTs membranes used in experiments. We find transport enhancement rates that are length dependent due to entrance and exit losses but asymptote to 2 orders of magnitude over the continuum predictions. These rates are far below those reported experimentally. The results suggest that the reported superfast water transport rates cannot be attributed to interactions of water with pristine CNTs alone.

Dynamics of nanoscale droplets on moving surfaces.

We use molecular dynamics (MD) simulations to investigate the dynamic wetting of nanoscale water droplets on moving surfaces. The density and hydrogen bonding profiles along the direction normal to the surface are reported, and the width of the water depletion layer is evaluated first for droplets on three different static surfaces: silicon, graphite, and a fictitious superhydrophobic surface. The advancing and receding contact angles, and contact angle hysteresis, are then measured as a function of capillary number on smooth moving silicon and graphite surfaces. Our results for the silicon surface show that molecular displacements at the contact line are influenced greatly by interactions with the solid surface and partly by viscous dissipation effects induced through the movement of the surface. For the graphite surface, however, both the advancing and receding contact angles values are close to the static contact angle value and are independent of the capillary number; i.e., viscous dissipation effects are negligible. This finding is in contrast with the wetting dynamics of macroscale water droplets, which show significant dependence on the capillary number.

Reconstruction and Validation of Arterial Geometries for Computational Fluid Dynamics Using Multiple Temporal Frames of 4D Flow-MRI Magnitude Images.

PURPOSE: Segmentation and reconstruction of arterial blood vessels is a fundamental step in the translation of computational fluid dynamics (CFD) to the clinical practice. Four-dimensional flow magnetic resonance imaging (4D Flow-MRI) can provide detailed information of blood flow but processing this information to elucidate the underlying anatomical structures is challenging. In this study, we present a novel approach to create high-contrast anatomical images from retrospective 4D Flow-MRI data. METHODS: For healthy and clinical cases, the 3D instantaneous velocities at multiple cardiac time steps were superimposed directly onto the 4D Flow-MRI magnitude images and combined into a single composite frame. This new Composite Phase-Contrast Magnetic Resonance Angiogram (CPC-MRA) resulted in enhanced and uniform contrast within the lumen. These images were subsequently segmented and reconstructed to generate 3D arterial models for CFD. Using the time-dependent, 3D incompressible Reynolds-averaged Navier-Stokes equations, the transient aortic haemodynamics was computed within a rigid wall model of patient geometries. RESULTS: Validation of these models against the gold standard CT-based approach showed no statistically significant inter-modality difference regarding vessel radius or curvature (p > 0.05), and a similar Dice Similarity Coefficient and Hausdorff Distance. CFD-derived near-wall hemodynamics indicated a significant inter-modality difference (p > 0.05), though these absolute errors were small. When compared to the in vivo data, CFD-derived velocities were qualitatively similar. CONCLUSION: This proof-of-concept study demonstrated that functional 4D Flow-MRI information can be utilized to retrospectively generate anatomical information for CFD models in the absence of standard imaging datasets and intravenous contrast.

Calibration of patient-specific boundary conditions for coupled CFD models of the aorta derived from 4D Flow-MRI.

Introduction: Patient-specific computational fluid dynamics (CFD) models permit analysis of complex intra-aortic hemodynamics in patients with aortic dissection (AD), where vessel morphology and disease severity are highly individualized. The simulated blood flow regime within these models is sensitive to the prescribed boundary conditions (BCs), so accurate BC selection is fundamental to achieve clinically relevant results. Methods: This study presents a novel reduced-order computational framework for the iterative flow-based calibration of 3-Element Windkessel Model (3EWM) parameters to generate patient-specific BCs. These parameters were calibrated using time-resolved flow information derived from retrospective four-dimensional flow magnetic resonance imaging (4D Flow-MRI). For a healthy and dissected case, blood flow was then investigated numerically in a fully coupled zero dimensional-three dimensional (0D-3D) numerical framework, where the vessel geometries were reconstructed from medical images. Calibration of the 3EWM parameters was automated and required ~3.5 min per branch. Results: With prescription of the calibrated BCs, the computed near-wall hemodynamics (time-averaged wall shear stress, oscillatory shear index) and perfusion distribution were consistent with clinical measurements and previous literature, yielding physiologically relevant results. BC calibration was particularly important in the AD case, where the complex flow regime was captured only after BC calibration. Discussion: This calibration methodology can therefore be applied in clinical cases where branch flow rates are known, for example, via 4D Flow-MRI or ultrasound, to generate patient-specific BCs for CFD models. It is then possible to elucidate, on a case-by-case basis, the highly individualized hemodynamics which occur due to geometric variations in aortic pathology high spatiotemporal resolution through CFD.