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In this chapter we discuss two examples of singularities whose motion is controlled by a balance of external driving on a large scale and energy dissipation on a microscopic scale: the first is contact line motion and the second is crack propagation; see Fig. 15.1. As these problems are very different in their physical manifestations they are rarely discussed together, yet their mathematical structures are very similar. In the contact line problem the singularity occurs at the edge of a drop, the so-called contact line. In the crack problem the singularity is at the tip of the crack.
The core of the problem is an intermediate region, which represents the universal singularity and which connects the small and large scales. Toward large scales the intermediate solution matches to an outer solution, which represents the specific geometry of the problem, for example the shape of the elastic body and its loading (in the crack problem) or the shape of the drop (in the contact line problem). Toward small scales the singularity is cut off by phenomena that take place on a microscopic scale and are therefore dependent on the specific system under study.
In both cases it is instructive to consider the problem from the point of view of the energy flux through the system. The energy input is supplied from the large scale and is consumed on the microscopic scale. The balance between the two determines the propagation of the singularity.
A spreading drop
Three-phase contact lines occur very commonly, for example when a drop of water is attached to a windowpane. In this case the drop is bounded by a line where water, glass, and air meet. Very often these contact lines are observed to move; the drop runs down the windowpane or a drop placed on a flat surface spreads. It would seem a straightforward exercise to describe this motion using the equations of fluid motion: inside the fluid drop we solve the Navier–Stokes or Stokes equations, subject to a boundary condition of vanishing shear stress on the free surface and a no-slip condition on the solid. However, solutions to the continuum equations in which the contact line is moving do not exist.
This difficulty arises because at the contact line the velocity field becomes multivalued.
Numerical methods play an important role in our understanding of singularities. Simulations often provide crucial pointers to the local structure of a singularity, and they reveal which physical effects dominate near a singularity. In addition, the analytical descriptions that we are able to obtain encompass only the local structure of the solution. One often has to rely on numerics in order to capture how local singular solutions are connected on the global scale.
Regrettably, the development of numerical codes is often considered a pursuit best left to the specialist. Our aim is to highlight some of the fundamental ideas that go into the numerical description of singular behavior. As an example, we take the description of a capillary bridge of liquid collapsing under gravity (see Fig. 8.1), which we will describe in some technical detail. Two aspects are of particular importance:
Stability Solutions which are close to singular involve a wide range of time scales. As a result, great demands are placed on the stability of the numerical scheme being used. This issue is addressed by using so-called implicit numerical schemes.
Adaptability As the singularity is approached, the solution evolves on smaller and smaller length and time scales. It is crucial that the numerical scheme adapts to these changes, by adjusting the time step and by refining the computational grid in a small region around the singularity.
Finite-difference scheme
A liquid drop is held between two endplates of radius r0 which are a distance L apart; cf. Example 6.4 in Section 6.2. We solve equations (6.59), (6.57) on a grid zi, i= 1, . . ., k, which divides up the computational domain; see Fig. 8.2. Since the total length of the bridge is L, we have z1 = 0 and zk = L. The grid spacing between two points is denoted as below we discuss in more detail how is chosen to represent a given problem accurately. The radius h(z) is represented by its values on this grid.
The word “singularity” is used popularly to describe exceptional events at which something changes radically or where a new structure emerges. In the mathematical language of this book, we speak of a singularity when some quantity goes to infinity. This is usually related to the solution of a differential equation which loses smoothness in that either the unknown itself or its derivatives become unbounded at some point or region of their domain.
Very often a singularity understood in the strict mathematical sense justifies the popular use of the word, since it represents a situation or structure of special interest. For example, a singularity of the curvature lies at the center of a black hole, which is formed after the collapse of a supermassive star, and the universe itself is generally believed to have begun at a singularity. Unfortunately, the real difficulty here lies with the correct physical interpretation of the mathematical solution, which is the reason we have not been able to include examples from general relativity.
Examples of singularities discussed in this book are vortices, such as the flow around the center of a tornado, shock waves generated by the motion of a supersonic plane, caustic lines of intense brightness produced by the focusing of light, and the formation of a drop that results from the discontinuous separation of a liquid mass into two or several pieces.
Starting in the nineteenth century with the study of shock waves, singularities have been investigated on an individual basis. They have remained one of the most exciting research topics in both pure and applied mathematics. For example, two of the seven Millennium Prize problems, proposed by the Clay Foundation, were directly or indirectly related to singularities. The sixth problem was to investigate whether the Navier–Stokes equation, which describes the motion of fluids, does or does not produce any singularities. A related and hotly debated problem poses the same question for the Euler equation, which is the Navier–Stokes equation in the absence of viscosity. Both problems are still to be solved.
The third Millennium Problem, known as the Poincaré conjecture, was solved by G. Y. Perelman while studying the singularities of the partial differential equation describing Ricci flow (similar equations will be studied in Chapter 9 of this book).
Many key phenomena in physics and engineering are described as singularities in the solutions to the differential equations describing them. Examples covered thoroughly in this book include the formation of drops and bubbles, the propagation of a crack and the formation of a shock in a gas. Aimed at a broad audience, this book provides the mathematical tools for understanding singularities and explains the many common features in their mathematical structure. Part I introduces the main concepts and techniques, using the most elementary mathematics possible so that it can be followed by readers with only a general background in differential equations. Parts II and III require more specialised methods of partial differential equations, complex analysis and asymptotic techniques. The book may be used for advanced fluid mechanics courses and as a complement to a general course on applied partial differential equations.
Nanospace governs the dynamics of physical, chemical, material and biological systems, and the facility to model it with analytical formulae provides an essential tool to address some of the worlds’ key problems such as gas purification, separation and storage. This paper aims to provide some analytical models to exploit building blocks representing various geometric shapes that describe nanostructures. In order to formulate the various building blocks, we use the continuous approximation which assumes a uniform distribution of atoms on their surfaces. We then calculate the potential energy of the van der Waals interaction between an atom and the structure to evaluate the location of the atom where the potential energy is at its minimum. We provide applications of the analytical models for some real structures where more than one type of building block is required.
Recently, organic nanostructures have attracted much attention, and amongst them peptide nanotubes are of interest in many fields of application including medicine and nanobiotechnology. Peptide nanotubes are formed by self-assembly of cyclic peptides with alternating L- and D-amino acids. Due to their biodegradability, flexible design and easy synthesis, many applications have been proposed such as artificial transmembrane ion channels, templates for nanoparticles, mimicking pore structures, nanoscale testing tubes, biosensors and carriers for targeted drug delivery. The mechanisms of an ion, a water molecule and an ion–water cluster entering into a peptide nanotube of structure cyclo[(-D-Ala-L-Ala-)$_{4}$] are explored here. In particular, the Lennard-Jones potential and a continuum approach are employed to determine three entering mechanisms: (i) through the tube open end, (ii) through a region between each cyclic peptide ring and (iii) around the edge of the tube open end. The results show that while entering the nanotube by method (i) is possible, an ion or a molecule requires initial energy to overcome an energetic barrier to be able to enter the nanotube through positions (ii) and (iii). Due to its simple structure, the D-, L-Ala cyclopeptide nanotube is chosen in this model; however, it can be easily extended to include more complicated nanotubes.
We investigate the mechanics of a nano logic gate, comprising a metallofullerene which is located inside a square-shaped single-walled carbon nanotorus involving non-metallic, single-walled carbon nanotubes with perfect nanotoroidal corners. These are highly novel and speculative nanodevices whose construction, no doubt, involves many technical challenges. The energy for the system is obtained from the 6–12 Lennard-Jones potential with the continuous approximation. Our approach shows that there is not much difference between the energy when the metallofullerene is located in the tubes compared to when it is at the corners, and therefore the metallofullerene may be controlled by a small voltage. By applying two voltage inputs to produce external electric fields, one for the left–right motion and the other for the top–bottom motion, the metallofullerene can be moved to one of the four corners. Assuming that at the four corners there are charge detectors, the proposed device can be designed as a logic gate with different signals corresponding to particular gates.
More and more experimental evidence demonstrates that the slip boundary condition plays an important role in the study of nano- or micro-scale fluid. We propose a homogenization approach to study the effective slippage problem. We show that the effective slip length obtained by homogenization agrees with the results obtained by the traditional method in the literature for the simplest Stokes flow; then we use our approach to deal with two examples which seem quite hard by other analytical methods. We also include some numerical results to validate our analytical results.
Safety issues for the use of products containing nanoparticles need to be considered, since these nanoparticles may break through human skin to damage cells. In this paper, applied mathematical techniques are used to model the penetration of a spherical gold nanoparticle into an assumed circular hole in a lipid bilayer. The 6–12 Lennard-Jones potential is employed, and the total molecular interaction energy is obtained using the continuous approximation. Nanoparticles of three different radii, namely, 10, 15 and 20 Å, are studied, which are initiated at rest, confined to the axis of the hole. A similar behaviour for these three cases is observed. The critical hole radii at which these nanoparticles enter the bilayer are 12.65, 17.62 and 22.60 Å, respectively. Further, once the hole radii become larger than 20.79, 23.14 and 27.02 Å, respectively, the gold nanoparticles tend to remain at the mid-plane of the bilayer, and do not pass through the bilayer.
The most fundamental characteristic of a physical system can often be deduced from its behaviour under discrete symmetry transformations, such as time reversal, parity and chirality. Here, we review some of the basic symmetry properties of the relativistic quantum theories for free electrons in ($2+1$)- and ($1+1$)-dimensional spacetime. Additional flavour degrees of freedom are necessary to properly define symmetry operations in ($2+1$) dimensions, and are generally present in physical realizations of such systems, for example in single sheets of graphite. We find that there exist two possibilities for defining any flavour-coupling discrete symmetry operation of the two-flavour ($2+1$)-dimensional Dirac theory. Some physical implications of this previously unnoticed duplicity are discussed.