Thermal capillary waves on bounded nanoscale thin films.

The effect of confining walls on the fluctuation of a nanoscale thin film's free surface is studied using stochastic thin-film equations (STFEs). Two canonical boundary conditions are employed to reveal the influence of the confinement: (1) an imposed contact angle and (2) a pinned contact line. A linear stability analysis provides the wave eigenmodes, after which thermal-capillary-wave theory predicts the wave fluctuation amplitudes. Molecular dynamics (MD) simulations are performed to test the predictions, and a Langevin diffusion model is proposed to capture oscillations of the contact lines observed in MD simulations. Good agreement between the theoretical predictions and the MD simulation results is recovered, and it is discovered that confinement can influence the entire film. Notably, a constraint on the length scale of wave modes is found to affect fluctuation amplitudes from our theoretical model, especially for 3D films. This opens up challenges and future lines of inquiry.

Relaxation of Thermal Capillary Waves for Nanoscale Liquid Films on Anisotropic-Slip Substrates.

The relaxation dynamics of thermal capillary waves for nanoscale liquid films on anisotropic-slip substrates are investigated using both molecular dynamics (MD) simulations and a Langevin model. The anisotropy of slip on substrates is achieved using a specific lattice plane of a face-centered cubic lattice. This surface's anisotropy breaks the simple scalar proportionality between slip velocity and wall shear stress and requires the introduction of a slip-coefficient tensor. The Langevin equation can describe both the growth of capillary wave spectra and the relaxation of capillary wave correlations, with the former providing a time scale for the surface to reach thermal equilibrium. Temporal correlations of interfacial Fourier modes, measured at thermal equilibrium in MD, demonstrate that (i) larger slip lengths lead to a faster decay in wave correlations and (ii) unlike isotropic-slip substrates, the time correlations of waves on anisotropic-slip substrates are wave-direction-dependent. These findings emerge naturally from the proposed Langevin equation, which becomes wave-direction-dependent, agrees well with MD results, and allows us to produce experimentally verifiable predictions.

Nanoscale thin-film flows with thermal fluctuations and slip.

The combined effects of thermal fluctuations and liquid-solid slip on nanoscale thin-film flows are investigated using stochastic lubrication equations (SLEs). The previous no-slip SLE for films on plates is extended to consider slip effects and a new SLE for films on fibers is derived, using a long-wave approximation to fluctuating hydrodynamics. Analytically derived capillary spectra, which evolve in time, are found from the new SLEs and compared to molecular dynamics simulations. It is shown that thermal fluctuations lead to the generation and growth of surface waves, and slip accelerates this growth. SLEs developed here provide useful tools to study nanoscale film dewetting, nanofiber coating, and liquid transport using nanofibers.

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. There are two principal modes of contact leading to wetting and both are associated with a van der Waals driven instability of the film.

Molecular simulation of thin liquid films: Thermal fluctuations and instability.

The instability of a thin liquid film on a solid surface is studied both by molecular dynamics simulations (MD) and a stochastic thin-film equation (STF), which models thermal fluctuations with white noise. A linear stability analysis of the STF allows us to derive a power spectrum for the surface fluctuations, which is quantitatively validated against the spectrum observed in MD. Thermal fluctuations are shown to be critical to the dynamics of nanoscale films. Compared to the classical instability mechanism, which is driven by disjoining pressure, fluctuations (a) can massively amplify the instability, (b) cause the fluctuation wavelength that is dominant to evolve in time (a single fastest-growing mode does not exist), and (c) decrease the critical wavelength so that classically stable films can be ruptured.

Accelerating multiscale modelling of fluids with on-the-fly Gaussian process regression.

We present a scheme for accelerating hybrid continuum-atomistic models in multiscale fluidic systems by using Gaussian process regression as a surrogate model for computationally expensive molecular dynamics simulations. Using Gaussian process regression, we are able to accurately predict atomic-scale information purely by consideration of the macroscopic continuum-model inputs and outputs and judge on the fly whether the uncertainty of our prediction is at an acceptable level, else a new molecular simulation is performed to continually augment the database, which is never required to be complete. This provides a substantial improvement over the current generation of hybrid methods, which often require many similar atomistic simulations to be performed, discarding information after it is used once. We apply our hybrid scheme to nano-confined unsteady flow through a high-aspect-ratio converging-diverging channel, and make comparisons between the new scheme and full molecular dynamics simulations for a range of uncertainty thresholds and initial databases. For low thresholds, our hybrid solution is highly accurate-around that of thermal noise. As the uncertainty threshold is raised, the accuracy of our scheme decreases and the computational speed-up increases (relative to a full molecular simulation), enabling the compromise between accuracy and efficiency to be tuned. The speed-up of our hybrid solution ranges from an order of magnitude, with no initial database, to cases where an extensive initial database ensures no new MD simulations are required.

A generalized optimization principle for asymmetric branching in fluidic networks.

When applied to a branching network, Murray's law states that the optimal branching of vascular networks is achieved when the cube of the parent channel radius is equal to the sum of the cubes of the daughter channel radii. It is considered integral to understanding biological networks and for the biomimetic design of artificial fluidic systems. However, despite its ubiquity, we demonstrate that Murray's law is only optimal (i.e. maximizes flow conductance per unit volume) for symmetric branching, where the local optimization of each individual channel corresponds to the global optimum of the network as a whole. In this paper, we present a generalized law that is valid for asymmetric branching, for any cross-sectional shape, and for a range of fluidic models. We verify our analytical solutions with the numerical optimization of a bifurcating fluidic network for the examples of laminar, turbulent and non-Newtonian fluid flows.

The FADE mass-stat: a technique for inserting or deleting particles in molecular dynamics simulations.

The emergence of new applications of molecular dynamics (MD) simulation calls for the development of mass-statting procedures that insert or delete particles on-the-fly. In this paper we present a new mass-stat which we term FADE, because it gradually "fades-in" (inserts) or "fades-out" (deletes) molecules over a short relaxation period within a MD simulation. FADE applies a time-weighted relaxation to the intermolecular pair forces between the inserting/deleting molecule and any neighbouring molecules. The weighting function we propose in this paper is a piece-wise polynomial that can be described entirely by two parameters: the relaxation time scale and the order of the polynomial. FADE inherently conserves overall system momentum independent of the form of the weighting function. We demonstrate various simulations of insertions of atomic argon, polyatomic TIP4P water, polymer strands, and C60 Buckminsterfullerene molecules. We propose FADE parameters and a maximum density variation per insertion-instance that restricts spurious potential energy changes entering the system within desired tolerances. We also demonstrate in this paper that FADE compares very well to an existing insertion algorithm called USHER, in terms of accuracy, insertion rate (in dense fluids), and computational efficiency. The USHER algorithm is applicable to monatomic and water molecules only, but we demonstrate that FADE can be generally applied to various forms and sizes of molecules, such as polymeric molecules of long aspect ratio, and spherical carbon fullerenes with hollow interiors.

Velocity boundary condition at solid walls in rarefied gas calculations.

Maxwell's famous slip boundary condition is often misapplied in current rarefied gas flow calculations (e.g., in hypersonics, microfluidics). For simulations of gas flows over curved or moving surfaces, this means crucial physics can be lost. We give examples of such cases. We also propose a higher-order boundary condition based on Maxwell's general equation and the constitutive relations derived by Burnett. Unlike many other higher-order slip conditions these are applicable to any form of surface geometry. It is shown that these "Maxwell-Burnett" boundary conditions are in reasonable agreement with the limited experimental data available for Poiseuille flow and can also predict Sone's thermal-stress slip flow-a phenomenon which cannot be captured by conventional slip boundary conditions.

New directions in fluid dynamics: non-equilibrium aerodynamic and microsystem flows.

Fluid flows that do not have local equilibrium are characteristic of some of the new frontiers in engineering and technology, for example, high-speed high-altitude aerodynamics and the development of micrometre-sized fluid pumps, turbines and other devices. However, this area of fluid dynamics is poorly understood from both the experimental and simulation perspectives, which hampers the progress of these technologies. This paper reviews some of the recent developments in experimental techniques and modelling methods for non-equilibrium gas flows, examining their advantages and drawbacks. We also present new results from our computational investigations into both hypersonic and microsystem flows using two distinct numerical methodologies: the direct simulation Monte Carlo method and extended hydrodynamics. While the direct simulation approach produces excellent results and is used widely, extended hydrodynamics is not as well developed but is a promising candidate for future more complex simulations. Finally, we discuss some of the other situations where these simulation methods could be usefully applied, and look to the future of numerical tools for non-equilibrium flows.