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Fixed and moving boundary problems for the one-dimensional heat equation are considered. A unified approach to solving such problems is proposed by embedding a given initial-boundary value problem into an appropriate initial value problem on the real line with arbitrary but given functions, whose solution is known. These arbitrary functions are determined by imposing that the solution of the initial value problem satisfies the given boundary conditions. Exact analytical solutions of some moving boundary problems that have not been previously obtained are provided. Moreover, examples of fixed boundary problems over semi-infinite and bounded intervals are given, thus providing an alternative approach to the usual methods of solution. [ABSTRACT FROM AUTHOR]

The Lennard–Jones potential and a continuum approach can be used to successfully model interactions between various regular shaped molecules and nanostructures. For single atomic species molecules, the interaction can be approximated by assuming a uniform distribution of atoms over surfaces or volumes, which gives rise to a constant atomic density either over or throughout the molecule. However, for heterogeneous molecules, which comprise more than one type of atoms, the situation is more complicated. Thus far, two extended modeling approaches have been considered for heterogeneous molecules, namely a multi-surface semi-continuous model and a fully continuous model with average smearing of atomic contribution. In this paper, we propose yet another modeling approach using a single continuous surface, but replacing the atomic density and attractive and repulsive constants in the Lennard–Jones potential with functions, which depend on the heterogeneity across the molecules, and the new model is applied to study the adsorption of coronene onto a graphene sheet. Comparison of results is made between the new model and two other existing approaches as well as molecular dynamics simulations performed using the LAMMPS molecular dynamics simulator. We find that the new approach is superior to the other continuum models and provides excellent agreement with molecular dynamics simulations. [ABSTRACT FROM AUTHOR]

The motion of a flexible elastic plate under wave action is simulated, and the well–known phenomena of overwash is investigated. The fluid motion is modelled by smoothed particle hydrodynamics, a mesh-free solution method which, while computationally demanding, is flexible and able to simulate complex fluid flows. The freely floating plate is modelled using linear thin plate elasticity plus the nonlinear rigid body motions. This assumption limits the elastic plate motion to be small but is valid for many cases both in geophysics and in the laboratory. The principal conclusion is that the inclusion of flexural motion causes significantly less overwash than that which occurs for a rigid plate. [ABSTRACT FROM AUTHOR]

Solar energy is an alternative source of energy that can be used to replace fossil fuels. Various types of solar cells have been developed to harvest this seemingly endless supply of energy, leading to the construction of solar cell devices, such as dye-sensitized solar cells. An important factor that affects energy conversion efficiency of dye-sensitized solar cells is the distribution of dye molecules within the porous semiconductor (TiO 2 ). In this paper, we formulate a continuum model for the interaction between the dye molecule Tris(2,2 ′ -bipyridyl)ruthenium(II) (Ru(bpy) 3 2 + ) and titanium dioxide (TiO 2 ) semiconductor. We obtain the equilibrium position at the minimum energy position between the dye molecules and between the dye and TiO 2 nanoporous structure. Our main outcome is an analytical expression for the energy of the two molecules as a function of their sizes. We also show that the interaction energy obtained using the continuum model is in close agreement with molecular dynamics simulations. [ABSTRACT FROM AUTHOR]

Dye-sensitized solar cells offer an alternative source for renewable energy by means of converting sunlight into electricity. While there are many studies concerning the development of DSSCs, comprehensive mathematical modelling of the devices is still lacking. Recent mathematical models are based on diffusion equations of electron density in the conduction band of the nano-porous semiconductor in dye-sensitized solar cells. Under linear diffusion and recombination, this paper provides analytical solutions to the diffusion equation. Further, Lie symmetry analysis is adopted in order to explore analytical solutions to physically relevant special cases of the nonlinear diffusion equations. While analytical solutions may not be possible, we provide numerical solutions, which are in good agreement with the results given in the literature. [ABSTRACT FROM AUTHOR]

The production of single dimensional carbon structures has recently been made easier using carbon nanotubes. We consider here encapsulated coronene molecules, which are flat and circular-shaped polycyclic aromatic hydrocarbons, inside carbon nanotubes. Depending on the radius of the nanotube, certain specific configurations of the coronene molecules can be achieved that give rise to the formation of stacked columns or aid in forming nanoribbons. Due to their symmetrical structure, a coronene molecule may be modelled by three inner circular rings of carbon atoms and one outer circular ring of hydrogen atoms, while the carbon nanotube is modelled as a circular tube. Using the continuous model and the Lennard-Jones potential, we are able to analytically formulate an expression for the potential energy for a coronene dimer and coronene inside a carbon nanotube. Subsequently, stacking of coronene molecules inside a nanotube is investigated. We find that the minimum energy tilt angle of coronenes in a stack differs from that of a single coronene within the same nanotube. More specifically, for both (18, 0) and (19, 0) zigzag carbon nanotube, we find that the minimum energy tilt angles of the single coronene case (≈42 ° and ≈20 ° respectively) do not occur in the stack model. [ABSTRACT FROM AUTHOR]