Modeling the coupling of reaction kinetics and hydrodynamics in a collapsing cavity

We introduce a model of cavitation based on the multiphase Lattice Boltzmann method (LBM) that allows for coupling between the hydrodynamics of a collapsing cavity and supported solute chemical species. We demonstrate that this model can also be coupled to deterministic or stochastic chemical reactions. In a two-species model of chemical reactions (with a major and a minor species), the major difference observed between the deterministic and stochastic reactions takes the form of random fluctuations in concentration of the minor species. We demonstrate that advection associated with the hydrodynamics of a collapsing cavity leads to highly inhomogeneous concentration of solutes. In turn these inhomogeneities in concentration may lead to significant increase in concentration-dependent reaction rates and can result in a local enhancement in the production of minor species.     

Manifestation of Arnol'd diffusion in quantum systems

We study an analog of the classical Arnol'd diffusion in a quantum system of two coupled nonlinear oscillators one of which is governed by an external periodic force with two frequencies. In a classical model this very weak diffusion happens in a narrow stochastic layer along the coupling resonance and leads to an increase of the total energy of the system. We show that quantum dynamics of wave packets mimics, up to some extent, global properties of the classical Arnol'd diffusion. This specific diffusion represents a new type of quantum dynamics and may be observed, for example, in 2D semiconductor structures (quantum billiards) perturbed by time-periodic external fields.     

A nonlinear Fokker–Planck equation approach for interacting systems: Anomalous diffusion and Tsallis statistics

We investigate the solutions for a set of coupled nonlinear Fokker–Planck equations coupled by the diffusion coefficient in presence of external forces. The coupling by the diffusion coefficient implies that the diffusion of each species is influenced by the other and vice versa due to this term, which represents an interaction among them. The solutions for the stationary case are given in terms of the Tsallis distributions, when arbitrary external forces are considered. We also use the Tsallis distributions to obtain a time dependent solution for a linear external force. The results obtained from this analysis show a rich class of behavior related to anomalous diffusion, which can be characterized by compact or long-tailed distributions.     

A Criterion for Stability of Synchronization and Application to Coupled Chua＇s Systems

We investigate synchronization in an array network of nearest-neighbor coupled chaotic oscillators. By using of the Lyapunov stability theory and matrix theory, a criterion for stability of complete synchronization is deduced. Meanwhile, an estimate of the critical coupling strength is obtained to ensure achieving chaos synchronization. As an example application, a model of coupled Chua＇s circuits with linearly bidirectional coupling is studied to verify the validity of the criterion.     

化学自催化混沌反应模型中的耦合作用与混沌同步

选用混沌自催化反应作为子系统 ,构造了耦合自催化反应系统 ,研究了耦合变量、耦合系数对混沌动力学行为的影响 ,给出了不同耦合系数下系统的动力学特征 ,探讨了耦合作用机制 .结果表明 ,耦合作用能明显地改变子系统的动力学行为 ,强化系统间的相关性 .耦合后的混沌运动受到调整与抑制 ,耦合强度加大时 ,呈现出混沌运动轨线的周期化 ,耦合系数大于临界值 ,两子系统实现了完全的同步 .不同变量的耦合时 ,影响最大的是第二种变量 .对于三种物质均有耦合时 ,更容易出现混沌的抑制、运动状态的锁相与周期化和混沌的完全同步 .     

Existence of Weak Solutions for a Diffuse Interface Model for Viscous,Incompressible Fluids with General Densities

We study a diffuse interface model for the flow of two viscous incompressible Newtonian fluids in a bounded domain. The fluids are assumed to be macroscopically immiscible, but a partial mixing in a small interfacial region is assumed in the model. Moreover, diffusion of both components is taken into account. In contrast to previous works, we study the general case that the fluids have different densities. This leads to an inhomogeneous Navier-Stokes system coupled to a Cahn-Hilliard system, where the density of the mixture depends on the concentration, the velocity field is no longer divergence free, and the pressure enters the equation for the chemical potential. We prove existence of weak solutions for the non-stationary system in two and three space dimensions.     

Optimal reaction time for surface-mediated diffusion

We present an exact calculation of the mean first-passage time to a small target on the surface of a 2D or 3D spherical domain, for a molecule performing surface-mediated diffusion. This minimal model of interfacial reactions, which explicitly takes into account the combination of surface and bulk diffusion, shows the importance of correlations induced by the coupling of the switching dynamics to the geometry of the confinement, ignored so far. Our results show that, in the context of interfacial systems in confinement, the reaction time can be minimized as a function of the desorption rate from the surface, which puts forward a general mechanism of enhancement and regulation of chemical and biological reactivity.     

A novel simulation theory and model system for multi-field coupling pipe-flow system

Due to the lack of a theoretical basis for multi-field coupling in many system-level models, a novel set of system-level basic equations for flow/heat transfer/combustion coupling is put forward. Then a finite volume model of quasi-1D transient flow field for multi-species compressible variable-cross-section pipe flow is established by discretising the basic equations on spatially staggered grids. Combining with the 2D axisymmetric model for pipe-wall temperature field and specific chemical reaction mechanisms, a finite volume model system is established; a set of specific calculation methods suitable for multi-field coupling system-level research is structured for various parameters in this model; specific modularisation simulation models can be further derived in accordance with specific structures of various typical components in a liquid propulsion system. This novel system can also be used to derive two sub-systems: a flow/heat transfer two-field coupling pipe-flow model system without chemical reaction and species diffusion; and a chemical equilibrium thermodynamic calculation-based multi-field coupling system. The applicability and accuracy of two sub-systems have been verified through a series of dynamic modelling and simulations in earlier studies. The validity of this system is verified in an air–hydrogen combustion sample system. The basic equations and the model system provide a unified universal theory and numerical system for modelling and simulation and even virtual testing of various pipeline systems.     

A thermodynamic framework for thermo-chemo-elastic interactions in chemically active materials

In this paper, a general thermodynamic framework is developed to describe the thermo-chemo-mechanical interactions in elastic solids undergoing mechanical deformation, imbibition of diffusive chemical species, chemical reactions and heat exchanges. Fully coupled constitutive relations and evolving laws for irreversible fluxes are provided based on entropy imbalance and stoichiometry that governs reactions. The framework manifests itself with a special feature that the change of Helmholtz free energy is attributed to separate contributions of the diffusion-swelling process and chemical reaction-dilation process. Both the extent of reaction and the concentrations of diffusive species are taken as independent state variables, which describe the reaction-activated responses with underlying variation of microstructures and properties of a material in an explicit way. A specialized isothermal formulation for isotropic materials is proposed that can properly account for volumetric constraints from material incompressibility under chemo-mechanical loadings, in which inhomogeneous deformation is associated with reaction and diffusion under various kinetic time scales. This framework can be easily applied to model the transient volumetric swelling of a solid caused by imbibition of external chemical species and simultaneous chemical dilation arising from reactions between the diffusing species and the solid.     

Modeling the sound transmission between rooms coupled through partition walls by using a diffusion model

In this paper, a modification of the diffusion model for room acoustics is proposed to account for sound transmission between two rooms, a source room and an adjacent room, which are coupled through a partition wall. A system of two diffusion equations, one for each room, together with a set of two boundary conditions, one for the partition wall and one for the other walls of a room, is obtained and numerically solved. The modified diffusion model is validated by numerical comparisons with the statistical theory for several coupled-room configurations by varying the coupling area surface, the absorption coefficient of each room, and the volume of the adjacent room. An experimental comparison is also carried out for two coupled classrooms. The modified diffusion model results agree very well with both the statistical theory and the experimental data. The diffusion model can then be used as an alternative to the statistical theory, especially when the statistical theory is not applicable, that is, when the reverberant sound field is not diffuse. Moreover, the diffusion model allows the prediction of the spatial distribution of sound energy within each coupled room, while the statistical theory gives only one sound level for each room.     

Diffusion-induced instability in chemically reacting systems: Steady-state multiplicity,oscillation, and chaos

The dynamical behavior of two coupled cells or reactors is described. The cells are coupled by diffusion, e.g., through a semipermeable membrane, and the chemical reactions and initial or feed concentrations of all species are the same in the two cells. Each cell has only a single stable steady state in the absence of coupling, and the coupled system may exhibit multiple steady states, periodic oscillation, or chaos. The attractors of the coupled system may be either homogeneous (the two cells have equal concentrations) or inhomogeneous. Three two-variable kinetic models are examined: the Brusselator, a model of the chlorine dioxide-iodine-malonic acid reaction, and the Degn-Harrison model. The dynamical behavior of the coupled system is determined by the nonlinearities in the uncoupled subsystems and by two ratios, that of the diffusion constants of the two species and that of the area of the membrane to the product of the membrane thickness and the volume of a cell.     

Thermodynamics of stressed solids: Slow deformation and roughening of material interfaces

At every turn in nature we are confronted with complex patterns. Patterns often formed in multiphase systems by an intricate dynamics of mass transport, e.g. diffusion and/or advection, and mass exchange between individual phases. Here we consider instabilities of phase boundaries in idealized stressed multiphase systems. Specifically, we study the growth of small perturbations of surfaces by considering mass transport from regions, where the stress and chemical potential is high, to surrounding regions where the stress and chemical potential is low. We present a linear stability analysis for various stress configurations and their corresponding stability diagrams.     

Directed Percolation with Colors and Flavors

A model of directed percolation processes with colors and flavors that is equivalent to a population model with many species near their extinction thresholds is presented. We use renormalized field theory and demonstrate that all renormalizations needed for the calculation of the universal scaling behavior near the multicritical point can be gained from the one-species Gribov process (Reggeon field theory). In addition this universal model shows an instability that generically leads to a total asymmetry between each pair of species of a cooperative society, and finally to unidirectionality of the interspecies couplings. It is shown that in general the universal multicritical properties of unidirectionally coupled directed percolation processes with linear coupling can also be described by the model. Consequently the crossover exponent describing the scaling of the linear coupling parameters is given by =1 to all orders of the perturbation expansion. As an example of unidirectionally coupled directed percolation, we discuss the population dynamics of the tournaments of three species with colors of equal flavor.     

The effects of unequal diffusion coefficients on periodic travelling waves in oscillatory reaction-diffusion systems

Many oscillatory biological systems show periodic travelling waves. These are often modelled using coupled reaction-diffusion equations. However, the effects of different movement rates (diffusion coefficients) of the interacting components on the predictions of these equations are largely unknown. Here we investigate the ways in which varying the diffusion coefficients in such equations alters the wave speed, time period, wavelength, amplitude and stability of periodic wave solutions. We focus on two sets of kinetics that are commonly used in ecological applications: lambda-omega equations, which are the normal form of an oscillatory coupled reaction-diffusion system close to a supercritical Hopf bifurcation, and a standard predator-prey model. Our results show that changing the ratio of the diffusion coefficients can significantly alter the shape of the one-parameter family of periodic travelling wave solutions. The position of the boundary between stable and unstable waves also depends on the ratio of the diffusion coefficients: in all cases, stability changes through an Eckhaus (‘sideband’) instability. These effects are always symmetrical in the two diffusion coefficients for the lambda-omega equations, but are asymmetric in the predator-prey equations, especially when the limit cycle of the kinetics is of large amplitude. In particular, there are two separate regions of stable waves in the travelling wave family for some parameter values in the predator-prey scenario. Our results also show the existence of a one-parameter family of travelling waves, but not necessarily a Hopf bifurcation, for all values of the diffusion coefficients. Simulations of the full partial differential equations reveals that varying the ratio of the diffusion coefficients can significantly change the properties of periodic travelling waves that arise from particular wave generation mechanisms, and our analysis of the travelling wave families assists in the understanding of these effects.     

Nonlocal control of pulse propagation in excitable media

We study the effects of nonlocal control of pulse propagation in excitable media. As ageneric example for an excitable medium the FitzHugh-Nagumo model with diffusion in theactivator variable is considered. Nonlocal coupling in form of an integral term with aspatial kernel is added. We find that the nonlocal coupling modifies the propagatingpulses of the reaction-diffusion system such that a variety of spatio-temporal patternsare generated including acceleration, deceleration, suppression, or generation of pulses,multiple pulses, and blinking pulse trains. It is shown that one can observe these effectsfor various choices of the integral kernel and the coupling scheme, provided that thecontrol strength and spatial extension of the integral kernel is appropriate. In addition,an analytical procedure is developed to describe the stability borders of the spatiallyhomogeneous steady state in control parameter space in dependence on the parameters of thenonlocal coupling.     

Effect of interfacial tension on propagating polymerization fronts

This paper is devoted to the investigation of polymerization fronts converting a liquid monomer into a liquid polymer. We assume that the monomer and the polymer are immiscible and study the influence of the interfacial tension on the front stability. The mathematical model consists of the reaction-diffusion equations coupled with the Navier-Stokes equations through the convection terms. The jump conditions at the interface take into account the interfacial tension. Simple physical arguments show that the same temperature distribution could not lead to Marangoni instability for a nonreacting system. We fulfill a linear stability analysis and show that interaction of the chemical reaction and of the interfacial tension can lead to an instability that has another mechanism: the heat produced by the reaction decreases the interfacial tension and initiates the liquid motion. It brings more monomer to the reaction zone and increases even more the heat production. This feedback mechanism can lead to the instability if the frontal Marangoni number exceeds a critical value. (c) 2000 American Institute of Physics.     

Operator Splitting Implicit Integration Factor Methods for Stiff Reaction-Diffusion-Advection Systems

For reaction-diffusion-advection equations, the stiffness from the reaction and diffusion terms often requires very restricted time step size, while the nonlinear advection term may lead to a sharp gradient in localized spatial regions. It is challenging to design numerical methods that can efficiently handle both difficulties. For reaction-diffusion systems with both stiff reaction and diffusion terms, implicit integration factor (IIF) method and its higher dimensional analog compact IIF (cIIF) serve as an efficient class of time-stepping methods, and their second order version is linearly unconditionally stable. For nonlinear hyperbolic equations, weighted essentially non-oscillatory (WENO) methods are a class of schemes with a uniformly high-order of accuracy in smooth regions of the solution, which can also resolve the sharp gradient in an accurate and essentially non-oscillatory fashion. In this paper, we couple IIF/cIIF with WENO methods using the operator splitting approach to solve reaction-diffusion-advection equations. In particular, we apply the IIF/cIIF method to the stiff reaction and diffusion terms and the WENO method to the advection term in two different splitting sequences. Calculation of local truncation error and direct numerical simulations for both splitting approaches show the second order accuracy of the splitting method, and linear stability analysis and direct comparison with other approaches reveals excellent efficiency and stability properties. Applications of the splitting approach to two biological systems demonstrate that the overall method is accurate and efficient, and the splitting sequence consisting of two reaction-diffusion steps is more desirable than the one consisting of two advection steps, because CWC exhibits better accuracy and stability.