arXiv subjects

Benjamin D. Goddard

Publications and source records attributed to Benjamin D. Goddard.

At least 19 recordsLinked to original sources

arXiv2026

Critical coupling thresholds for tilted Kuramoto-Vicsek models with a confining potential

We study a Kuramoto-Vicsek model of self-propelled particles with periodic boundary conditions subject to a constant angular tilt and a confining potential, and its mean-field (Fokker-Planck) behaviour. In the absence of confinement, the uniform density is stationary and we compute the critical coupling for four normalisation variants of the interaction kernel, showing that the leading instability is always spatially homogeneous. When the confining field is present, the uniform state is no longer stationary. We construct the new steady state perturbatively and apply eigenvalue perturbation theory to derive an explicit formula for the critical coupling as a function of the field strength. The threshold increases quadratically with confinement strength, and the tilt enters through the steady-state correction despite having no effect on the threshold in the absence of confinement. We verify the prediction numerically and derive self-consistency equations for stationary states with general multichromatic potentials.

math-ph↗

arXiv2024

Coexisting multiphase and interfacial behaviour of ouzo

Multi-component liquid mixtures can be both complex and fascinating, with some systems being amenable to simple experimentation at home, giving valuable insight into fundamental aspects of bulk and interfacial phase behaviour. One particularly interesting mixture is the popular drink ouzo, which has charmed both the general public and scientists by virtue of its ability to display spontaneous emulsification when water is added. When these two clear (and potable) liquids are poured into each other, a single milky-coloured liquid is formed. In previous work [Archer et al., Soft Matter 20, 5889 (2024)], the equilibrium phase-diagram for the stable liquid phases of ouzo was captured via experiment and modelling. Here we consider the case when the two liquid phases also coexist with the vapour phase (i.e. along a line of triple points) and within our model uncover the complex bulk phase behaviour for this simple beverage. As a consequence, this leads to some interesting observations, that also apply more widely, about visualising phase diagrams in ternary systems of this type. We also examine the interfacial behaviour, connecting microscopic density functional theory results with macroscopic (Neumann) predictions for the shape of droplets at interfaces.

cond-mat.soft↗

arXiv2024

Hydrodynamic density-functional theory for the moving contact-line problem reveals fluid structure and emergence of a spatially distinct pattern

Understanding the nanoscale effects controlling the dynamics of a contact line -- defined as the line formed at the junction of two fluid phases and a solid -- has been a longstanding problem in fluid mechanics pushing experimental and numerical methods to their limits. A major challenge is the multiscale nature of the problem, whereby nanoscale phenomena manifest themselves at the macroscale. To probe the nanoscale, not easily accessible to other methods, we propose a reductionist model that employs elements from statistical mechanics, namely dynamic-density-functional theory (DDFT), in a Navier-Stokes-like equation -- an approach we name hydrodynamic DDFT. The model is applied to an isothermal Lennard-Jones-fluid with no slip on a flat solid substrate. Our computations reveal fluid stratification with an oscillatory density structure close to the wall and the emergence of two distinct regions as the temperature increases: a region of compression on the vapor side of the liquid-vapour interface and an effective slip region of large shear on the liquid side. The compressive region spreads along the fluid interface at a lengthscale that increases faster than the width of the fluid interface with temperature, while the width of the slip region is bound by the oscillatory fluid density structure and is constrained to a few particle diameters from the wall. Both compressive and shear effects may offset contact line friction, while compression in particular has a disproportionately high effect on the speed of advancing contact lines at low temperatures.

physics.flu-dyn↗

arXiv2024

Efficient nonlocal linear image denoising: Bilevel optimization with Nonequispaced Fast Fourier Transform and matrix-free preconditioning

We present a new approach for nonlocal image denoising, based around the application of an unnormalized extended Gaussian ANOVA kernel within a bilevel optimization algorithm. A critical bottleneck when solving such problems for finely-resolved images is the solution of huge-scale, dense linear systems arising from the minimization of an energy term. We tackle this using a Krylov subspace approach, with a Nonequispaced Fast Fourier Transform utilized to approximate matrix-vector products in a matrix-free manner. We accelerate the algorithm using a novel change of basis approach to account for the (known) smallest eigenvalue-eigenvector pair of the matrices involved, coupled with a simple but frequently very effective diagonal preconditioning approach. We present a number of theoretical results concerning the eigenvalues and predicted convergence behavior, and a range of numerical experiments which validate our solvers and use them to tackle parameter learning problems. These demonstrate that very large problems may be effectively and rapidly denoised with very low storage requirements on a computer.

math.NA↗

arXiv2024

Stability of stationary states for mean field models with multichromatic interaction potentials

We consider weakly interacting diffusions on the torus, for multichromatic interaction potentials. We consider interaction potentials that are not H-stable, leading to phase transitions in the mean field limit. We show that the mean field dynamics can exhibit multipeak stationary states, where the number of peaks is related to the number of nonzero Fourier modes of the interaction. We also consider the effect of a confining potential on the structure of non-uniform steady states. We approach the problem by means of analysis, perturbation theory and numerical simulations for the interacting particle systems and the PDEs.

math-ph↗

arXiv2024

Experimental and Theoretical Bulk Phase Diagram and Interfacial Tension of Ouzo

Ouzo is a well-known drink in Mediterranean countries, with ingredients water, alcohol and trans-anethole oil. The oil is insoluble in water, but completely soluble in alcohol, so when water is added to the spirit, the available alcohol is depleted and the mixture exhibits spontaneous emulsification. This process is commonly known as the louche or Ouzo effect. Although the phase boundaries of this archetypal ternary mixture are well known, the properties of coexisting phases have not previously been studied. Here, we present a detailed experimental investigation into the phase behaviour, including tie-lines connecting coexisting phases, determination of the critical point (also called the plait point in ternary systems) and measurements of the surface tension and density for varying alcohol concentrations. Additionally, we present a theory for the thermodynamics and phase diagram of the system. With suitable selection of the interaction parameters, the theory captures nearly all features of the experimental work. This simple model can be used to determine both bulk and non-uniform (e.g. interfacial) properties, paving the way for a wide range of future applications of the model to ternary mixtures in general. We show how our accurate equilibrium phase diagram can be used to provide improved understanding of non-equilibrium phenomena.

cond-mat.soft↗

arXiv2024

Dynamic Density Functional Theory with Inertia and Background Flow

We present dynamic density functional theory (DDFT) incorporating general inhomogeneous, incompressible, time dependent background flows and inertia, describing externally driven passive colloidal systems out of equilibrium. We start by considering the underlying nonequilibrium Langevin dynamics, including the effect of the local velocity of the surrounding liquid bath, to obtain the nonlinear, nonlocal partial differential equations governing the evolution of the (coarse--grained) density and velocity fields describing the dynamics of colloids. Additionally, we show both with heuristic arguments, and by numerical solution, that our equations and solutions agree with existing DDFTs in the overdamped (high friction) limit. We provide numerical solutions that model the flow of hard spheres, in both unbounded and confined domains, and compare to previously--derived DDFTs with and without the background flow.

cond-mat.soft↗

arXiv2024

Binding potential and wetting behaviour of binary liquid mixtures on surfaces

We present a theory for the interfacial wetting phase behaviour of binary liquid mixtures on rigid solid substrates, applicable to both miscible and immiscible mixtures. In particular, we calculate the binding potential as a function of the adsorptions, i.e. the excess amounts of each of the two liquids at the substrate. The binding potential fully describes the corresponding interfacial thermodynamics. Our approach is based on classical density functional theory. Binary liquid mixtures can exhibit complex bulk phase behaviour, including both liquid-liquid and vapour-liquid phase separation, depending on the nature of the interactions between all the particles of the two different liquids, the temperature and the chemical potentials. Here we show that the interplay between the bulk phase behaviour of the mixture and the properties of the interactions with the substrate gives rise to a wide variety of interfacial phase behaviours, including mixing and demixing situations. We find situations where the final state is a coexistence of up to three different phases. We determine how the liquid density profiles close to the substrate change as the interaction parameters are varied and how these determine the form of the binding potential, which in certain cases can be a multi-valued function of the adsorptions. We also present profiles for sessile droplets of both miscible and immiscible binary liquids.

cond-mat.soft↗

arXiv2023

A Constrained Optimisation Framework for Parameter Identification of the SIRD Model

We consider a numerical framework tailored to identifying optimal parameters in the context of modelling disease propagation. Our focus is on understanding the behaviour of optimisation algorithms for such problems, where the dynamics are described by a system of ordinary differential equations associated with the epidemiological SIRD model. Applying an optimise-then-discretise approach, we examine properties of the solution operator and determine existence of optimal parameters for the problem considered. Further, first-order optimality conditions are derived, the solution of which provides a certificate of goodness of fit, which is not always guaranteed with parameter tuning techniques. We then propose strategies for the numerical solution of such problems, based on projected gradient descent, Fast Iterative Shrinkage-Thresholding Algorithm (FISTA), nonmonotone Accelerated Proximal Gradient (nmAPG), and limited memory BFGS trust region approaches. We carry out a thorough computational study for a range of problems of interest, determining the relative performance of these numerical methods. Our results provide insights into the effectiveness of these strategies, contributing to ongoing research into optimising parameters for accurate and reliable disease spread modelling. Moreover, our approach paves the way for calibration of more intricate compartmental models.

math.OC↗

arXiv2022

Improving tobacco social contagion models using agent-based simulations on networks

Over the years, population-level tobacco control policies have considerably reduced smoking prevalence worldwide. However, the rate of decline of smoking prevalence is slowing down. Therefore, there is a need for models that capture the full complexity of the smoking epidemic. These models can then be used as test-beds to develop new policies to limit the spread of smoking. Current models of smoking dynamics mainly use ordinary differential equation (ODE) models, where studying the effect of an individual's contact network is challenging. They also do not consider all the interactions between individuals that can lead to changes in smoking behaviour, implying that they do not consider valuable information on the spread of smoking behaviour. In this context, we develop an agent-based model (ABM), calibrate and then validate it on historical trends observed in the US and UK. Our ABM considers spontaneous terms, interactions between agents, and the agent's contact network. To explore the effect of the underlying network on smoking dynamics, we test the ABM on six different networks, both synthetic and real-world. In addition, we also compare the ABM with an ODE model. Our results suggest that the dynamics from the ODE model are similar to the ABM only when the network structure is fully connected (FC). The FC network performs poorly in replicating the empirical trends in the data, while the real-world network best replicates it amongst the six networks. Further, when information on the real-world network is unavailable, our ABM on Lancichinetti-Fortunato-Radicchi benchmark networks (or networks with a similar average degree as the real-world network) can be used to model smoking behaviour. These results suggest that networks are essential for modelling smoking behaviour and that our ABM can be used to develop network-based intervention strategies and policies for tobacco control.

physics.soc-ph↗

arXiv2022

MultiShape: A Spectral Element Method, with Applications to Dynamic Density Functional Theory and PDE-Constrained Optimization

A numerical framework is developed to solve various types of PDEs on complicated domains, including steady and time-dependent, non-linear and non-local PDEs, with different boundary conditions that can also include non-linear and non-local terms. This numerical framework, called MultiShape, is a class in Matlab, and the software is open source. We demonstrate that MultiShape is compatible with other numerical methods, such as differential--algebraic equation solvers and optimization algorithms. The numerical implementation is designed to be user-friendly, with most of the set-up and computations done automatically by MultiShape and with intuitive operator definition, notation, and user-interface. Validation tests are presented, before we introduce three examples motivated by applications in Dynamic Density Functional Theory and PDE-constrained optimization, illustrating the versatility of the method.

math.NA↗

arXiv2021

Changing the flow profile and resulting drying pattern of dispersion droplets via contact angle modification

Spilling tea or coffee leads to a tell-tale circular stain after the droplet dries, known as the "coffee ring effect". The evaporation of suspension droplets is a complex physical process, and predicting and controlling the particle deposit patterns from sessile droplet evaporation are essential for many industrial processes, such as ink-jet printing and crop-care applications. In this article, we systematically investigate the effect of surface wettability on the evaporation dynamics of a particle-laden droplet, focussing on the contact line stick-slip behaviour, the hydrodynamic flow of the suspended particles, and the resulting particle deposit after evaporation. We use substrates with different wettabilities, ranging from hydrophilic to hydrophobic, and quantify the internal flow during the evaporation by tracking (fluorescent) tracer particles. We find that the internal flow shifts from a predominantly outward flow towards the contact line for low contact angles to an inward flow for large contact angles. Correspondingly, the particle deposit transitions from the typical coffee-ring pattern to a central stain as the substrates's hydrophobicity increases. Finally, we corroborate these experimental findings with dynamic density functional theory, modelling the droplet evaporation process and stick-slip behaviour of the contact line. Our investigation suggests that the wettability of the substrate can significantly alter hydrodynamic flow within drying droplets, thereby affecting the resulting particle deposit.

physics.flu-dyn↗

arXiv2021

Noisy bounded confidence models for opinion dynamics: the effect of boundary conditions on phase transitions

We study SDE and PDE models for opinion dynamics under bounded confidence, for a range of different boundary conditions, with and without the inclusion of a radical population. We perform exhaustive numerical studies with pseudospectral methods to determine the effects of the boundary conditions, suggesting that the no-flux case most faithfully reproduce the underlying mechanisms in the associated deterministic models of Hegselmann and Krause. We also compare the SDE and PDE models, and use tools from analysis to study phase transitions, including a systematic description of an order parameter.

cond-mat.stat-mech↗

arXiv2021

PDE-Constrained Optimization Models and Pseudospectral Methods for Multiscale Particle Dynamics

We derive novel algorithms for optimization problems constrained by partial differential equations describing multiscale particle dynamics, including non-local integral terms representing interactions between particles. In particular, we investigate problems where the control acts as an advection 'flow' vector or a source term of the partial differential equation, and the constraint is equipped with boundary conditions of Dirichlet or no-flux type. After deriving continuous first-order optimality conditions for such problems, we solve the resulting systems by developing a link with computational methods for statistical mechanics, deriving pseudospectral methods in both space and time variables, and utilizing variants of existing fixed point methods. Numerical experiments indicate the effectiveness of our approach for a range of problem set-ups, boundary conditions, as well as regularization and model parameters.

math.NA↗

arXiv2018

Multiple Superadiabatic Transitions and Landau-Zener Formulas

We consider nonadiabatic systems in which the classical Born-Oppenheimer approximation breaks down. We present a general theory that accurately captures the full transmitted wavepacket after multiple transitions through either a single or distinct avoided crossings, including phase information and associated interference effects. Under suitable approximations, we recover both the celebrated Landau-Zener formula and standard surface-hopping algorithms. Our algorithm shows excellent agreement with the full quantum dynamics for a range of avoided crossing systems, and can also be applied to single full crossings with similar accuracy.

physics.chem-ph↗

arXiv2017

Nanoscale fluid structure of liquid-solid-vapour contact lines for a wide range of contact angles

We study the nanoscale behaviour of the density of a simple fluid in the vicinity of an equilibrium contact line for a wide range of Young contact angles between 40 and 135 degrees. Cuts of the density profile at various positions along the contact line are presented, unravelling the apparent step-wise increase of the film height profile observed in contour plots of the density. The density profile is employed to compute the normal pressure acting on the substrate along the contact line. We observe that for the full range of contact angles, the maximal normal pressure cannot solely be predicted by the curvature of the adsorption film height, but is instead softened -- likely by the width of the liquid-vapour interface. Somewhat surprisingly however, the adsorption film height profile can be predicted to a very good accuracy by the Derjaguin-Frumkin disjoining pressure obtained from planar computations, as was first shown in [Nold et al., Phys. Fluids, 26, 072001, 2014] for contact angles less than 90 degrees, a result which here we show to be valid for the full range of contact angles. This suggests that while two-dimensional effects cannot be neglected for the computation of the normal pressure distribution along the substrate, one-dimensional planar computations of the Derjaguin-Frumkin disjoining pressure are sufficient to accurately predict the adsorption height profile.

physics.flu-dyn↗

arXiv2017

Pseudospectral methods for density functional theory in bounded and unbounded domains

Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of interfacial phenomena, as well as problems in adsorption, colloidal science and phase transitions in fluids. Typical DFT equations are highly non-linear, stiff and contain several convolution terms. We propose a novel, efficient pseudo-spectral collocation scheme for computing the non-local terms in real space with the help of a specialized Gauss quadrature. Due to the exponential accuracy of the quadrature and a convenient choice of collocation points near interfaces, we can use grids with a significantly lower number of nodes than most other reported methods. We demonstrate the capabilities of our numerical methodology by studying equilibrium and dynamic two-dimensional test cases with single- and multispecies hard-sphere and hard-disc particles modelled with fundamental measure theory, with and without van der Waals attractive forces, in bounded and unbounded physical domains. We show that our results satisfy statistical mechanical sum rules.

cs.CE↗

arXiv2016

Dynamical density functional theory for orientable colloids including inertia and hydrodynamic interactions

Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been generalised to take into account both inertia and hydrodynamic interactions, two effects which strongly influence non-equilibrium properties. The present work further generalises this framework to systems of anisotropic particles. Starting from the Liouville equation and utilising Zwanzig's projection-operator techniques, we derive the kinetic equation for the Brownian particle distribution function, and by averaging over all but one particle, a DDFT equation is obtained. Whilst this equation has some similarities with DDFTs for spherically-symmetric colloids, it involves a translational-rotational coupling which affects the diffusivity of the (asymmetric) particles. We further show that, in the overdamped (high friction) limit, the DDFT is considerably simplified and is in agreement with a previous DDFT for colloids with arbitrary shape particles.

cond-mat.stat-mech↗