Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences最新文献

A quasi-steady-state model for accurately predicting the detailed diffusion-dominated dissolution process of polydisperse spheroidal (prolate, oblate and spherical) particle systems was presented in Part I of this study. In the present paper, the dissolution characteristics of typical polydisperse spheroidal particle systems have been extensively investigated. The effects of the distributions of particle size and shape have been studied by examining the detailed dissolution processes, such as the size reduction rates of individual particles, the increase in bulk concentration and the dissolution time of the polydisperse systems. Some important factors controlling the dissolution process, including initial particle concentration, smallest and largest particle sizes, and the smallest and largest Taylor shape parameters, have been identified.

Effective application of mathematical models to interpret biological data and make accurate predictions often requires that model parameters are identifiable. Approaches to assess the so-called structural identifiability of models are well established for ordinary differential equation models, yet there are no commonly adopted approaches that can be applied to assess the structural identifiability of the partial differential equation (PDE) models that are requisite to capture spatial features inherent to many phenomena. The differential algebra approach to structural identifiability has recently been demonstrated to be applicable to several specific PDE models. In this brief article, we present general methodology for performing structural identifiability analysis on partially observed reaction–advection–diffusion PDE models that are linear in the unobserved quantities. We show that the differential algebra approach can always, in theory, be applied to such models. Moreover, despite the perceived complexity introduced by the addition of advection and diffusion terms, consideration of spatial analogues of non-spatial models cannot exacerbate structural identifiability. We conclude by discussing future possibilities and the computational cost of performing structural identifiability analysis on more general PDE models.

In this study, a mathematical model based on graph theory is developed to analyse the deformed structures and mechanical properties of thermoplastic elastomers (TPEs) using ABA-type triblock copolymers. TPEs exhibit a network structure formed by bridge chains; deformation of this network structure causes stress. During the deformation of TPEs, domain breakage and coalescence occur, accompanied by topological changes in the chains, such as conformational transitions between the bridge and loop chains. By employing the mathematical concepts of harmonic realization of graphs in the physical space and the tension tensor to quantify the stress in the bridge-chain network structure, an effective method for analysing topologicalchanges in microstructures caused by elongation is proposed. As an application of this method, optimal geometric structures of block copolymers with desired functionalities can be determined.

The heat exchange between a rigid body and a fluid is usually modelled by the Robin boundary condition saying that the heat flux through the interface is proportional to the difference between their temperatures. Such interface law describes only the unilateral heat exchange. The goal of this paper is to compare the Robin boundary condition starting with the transmission condition (the temperature and the flux continuity) using rigorous mathematical analysis. Our main results are the following. We first show that a generalized version of the Robin boundary condition can be justified. Second, we prove that replacing the generalized by the standard Robin condition can be justified for high convection velocity if the conductivity of the surrounding liquid is much lower than that of the body. On the other hand, if the fluid conducts much better than the body, then the effective boundary condition is shown not to be the Robin one, but it involves second-order derivatives. We strongly believe that those findings bring new insights to the physics of the heat exchange processes and, thus, could prove useful in engineering practice.

We consider the Riemann–Hilbert (RH) approach to the construction of periodic finite-band solutions to the focusing nonlinear Schrödinger (NLS) equation. An RH problem for the solution of the finite-band problem has been recently derived via the Fokas method (Deconinck et al. 2021 Lett. Math. Phys. 111, 1–18. (doi:10.1007/s11005-021-01356-7); Fokas & Lenells. 2021 Proc. R. Soc. A 477, 20200605. (doi:10.1007/s11005-021-01356-7)) Building on this method, a finite-band solution to the NLS equation can be given in terms of the solution of an associated RH problem, the jump conditions for which are characterized by specifying the endpoints of the arcs defining the contour of the RH problem and the constants (so-called phases) involved in the jump matrices. In our work, we solve the problem of retrieving the phases given the solution of the NLS equation evaluated at a fixed time. Our findings are corroborated by numerical examples of phases computation, demonstrating the viability of the method proposed.

The variational implicit-solvent model (VISM) is an efficient approach to biomolecular interactions, where electrostatic interactions are crucial. The total VISM free energy of a dielectric boundary (i.e. solute–solvent interface) consists of the interfacial energy, solute–solvent interaction energy and dielectric electrostatic energy. The last part is the maximum value of the classical and concave Poisson–Boltzmann (PB) energy functional of electrostatic potentials, with the maximizer being the equilibrium electrostatic potential governed by the PB equation. For the consistency of energy minimization and computational stability, here we propose alternatively to minimize the convex Legendre-transformed Poisson–Boltzmann (LTPB) electrostatic energy functional of all dielectric displacements constrained by Gauss’ Law in the solute region. Both integrable and discrete solute charge densities are treated, and the duality of the LTPB and PB functionals is established. A penalty method is designed for the constrained minimization of the LTPB functional. In application to biomolecular interactions, we minimize the total VISM free energy iteratively, while in each step of such iteration, minimize the LTPB energy. Convergence of such a min–min algorithm is shown. Our numerical results on the solvation of a single ion indicate that the LTPB performs better than the PB formulation, providing possibilities for efficient biomolecular simulations.

Invariant measures encode the long-time behaviour of a dynamical system. In this work, we propose an optimization-based method to discover invariant measures directly from data gathered from a system. Our method does not require an explicit model for the dynamics and allows one to target specific invariant measures, such as physical and ergodic measures. Moreover, it applies to both deterministic and stochastic dynamics in either continuous or discrete time. We provide convergence results and illustrate the performance of our method on data from the logistic map and a stochastic double-well system, for which invariant measures can be found by other means. We then use our method to approximate the physical measure of the chaotic attractor of the Rössler system, and we extract unstable periodic orbits embedded in this attractor by identifying discrete-time periodic points of a suitably defined Poincaré map. This final example is truly data-driven and shows that our method can significantly outperform previous approaches based on model identification.

In current scientific and technological scenarios, studies of transmittance of surface waves across structured interfaces have gained some wind amidst applications to metasurfaces, electronic edge-waves, crystal grain boundaries, etc. The results presented in the present article shed a light on the influence of material inhomogeneities on propagation of surface waves. Within the framework of classical mechanics, an analogue of the Gurtin–Murdoch model is employed where elastic properties on surface are assumed to be distinct from bulk. Restricting to scalar waves on prototype square lattice half-plane, particles on considered structured surface have piecewise-constant mass and surface force-constants across an interfacial point. Particles in bulk lattice interact with nearest neighbours in a way that involves unequal force-constants parallel to surface versus normal to it. A surface wave band exists for such lattice structure wherein the waveform decays exponentially inside the half-plane. A formula for surface wave transmittance is given based on an exact solution on half-plane, and, thus, previous work (Sharma & Eremeyev 2019 Int. J. Eng. Sci. 143, 33–38 (doi:10.1016/j.ijengsci.2019.06.007)) is extended. An explicit expression for fraction of energy influx leaked via bulk waves is a highlight. Included are graphical results for several illustrative values of surface structure parameters.