Biomedical subjects
Publications and source records attributed to Stephen Wiggins.
A quantum version of a recent formulation of transition state theory in phase space is presented. The theory developed provides an algorithm to compute quantum reaction rates and the associated Gamov-Siegert resonances with very high accuracy. The algorithm is especially efficient for multi-degree-of-freedom systems where other approaches are no longer feasible.
A procedure is presented for computing the phase space volume of initial conditions for trajectories that escape or "react" from a multidimensional potential well. The procedure combines a phase space transition state theory, which allows one to construct dividing surfaces that are free of local recrossing and that minimize the directional flux, and a classical spectral theorem. The procedure gives the volume of reactive initial conditions in terms of a sum over each entrance channel of the well of the product of the phase space flux across the dividing surface associated with the channel and the mean residence time in the well of trajectories which enter through the channel. This approach is illustrated for HCN isomerization in three dimensions, for which the method is several orders of magnitude more efficient than standard Monte Carlo sampling.
The three-dimensional hydrogen cyanide/isocyanide isomerization problem is taken as an example to present a general theory for computing the phase space structures which govern classical reaction dynamics in systems with an arbitrary (finite) number of degrees of freedom. The theory, which is algorithmic in nature, comprises the construction of a dividing surface of minimal flux which is locally a "surface of no return." The theory also allows for the computation of the global phase space transition pathways that trajectories must follow in order to react. The latter are enclosed by the stable and unstable manifolds of a so-called normally hyperbolic invariant manifold (NHIM). A detailed description of the geometrical structures and the resulting constraints on reaction dynamics is given, with particular emphasis on the three degrees of freedom case. A procedure is given which uses these structures to compute orbits homoclinic to, and heteroclinic between, NHIMs. The role of homoclinic and heteroclinic orbits in global recrossings of dividing surfaces and transport in complex systems is explained. The complete description provided here is inherently one within phase space; it cannot be inferred from a configuration space picture. A complexification of the classical phase space structures to incorporate quantum effects is also discussed. The results presented here call into question certain assumptions routinely made on the global dynamics; this paper provides methods that enable one to understand and quantify the phase space dynamics of reactions without making such assumptions.
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In this paper we briefly review the main issues associated with mixing at the microscale and introduce the papers comprising the Theme Issue.
The simplest mixing problem corresponds to the mixing of a fluid with itself; this case provides a foundation on which the subject rests. The objective here is to study mixing independently of the mechanisms used to create the motion and review elements of theory focusing mostly on mathematical foundations and minimal models. The flows under consideration will be of two types: two-dimensional (2D) 'blinking flows', or three-dimensional (3D) duct flows. Given that mixing in continuous 3D duct flows depends critically on cross-sectional mixing, and that many microfluidic applications involve continuous flows, we focus on the essential aspects of mixing in 2D flows, as they provide a foundation from which to base our understanding of more complex cases. The baker's transformation is taken as the centrepiece for describing the dynamical systems framework. In particular, a hierarchy of characterizations of mixing exist, Bernoulli --> mixing --> ergodic, ordered according to the quality of mixing (the strongest first). Most importantly for the design process, we show how the so-called linked twist maps function as a minimal picture of mixing, provide a mathematical structure for understanding the type of 2D flows that arise in many micromixers already built, and give conditions guaranteeing the best quality mixing. Extensions of these concepts lead to first-principle-based designs without resorting to lengthy computations.
It has been thought that the capture of irregular moons--with non-circular orbits--by giant planets occurs by a process in which they are first temporarily trapped by gravity inside the planet's Hill sphere (the region where planetary gravity dominates over solar tides). The capture of the moons is then made permanent by dissipative energy loss (for example, gas drag) or planetary growth. But the observed distributions of orbital inclinations, which now include numerous newly discovered moons, cannot be explained using current models. Here we show that irregular satellites are captured in a thin spatial region where orbits are chaotic, and that the resulting orbit is either prograde or retrograde depending on the initial energy. Dissipation then switches these long-lived chaotic orbits into nearby regular (non-chaotic) zones from which escape is impossible. The chaotic layer therefore dictates the final inclinations of the captured moons. We confirm this with three-dimensional Monte Carlo simulations that include nebular drag, and find good agreement with the observed inclination distributions of irregular moons at Jupiter and Saturn. In particular, Saturn has more prograde irregular moons than Jupiter, which we can explain as a result of the chaotic prograde progenitors being more efficiently swept away from Jupiter by its galilean moons.
In this paper we derive two rigorous properties of residence-time distributions for flows in pipes and mixers motivated by computational results of Khakhar et al. [Chem. Eng. Sci. 42, 2909 (1987)], using some concepts from ergodic theory. First, a curious similarity between the isoresidence-time plots and Poincare maps of the flow observed in Khakhar et al. is resolved. It is shown that in long pipes and mixers, Poincare maps can serve as a useful guide in the analysis of isoresidence-time plots, but the two are not equivalent. In particular, for long devices isoresidence-time sets are composed of orbits of the Poincare map, but each isoresidence-time set can be comprised of many orbits. Second, we explain the origin of multimodal residence-time distributions for nondiffusive motion of particles in pipes and mixers. It is shown that chaotic regions in the Poincare map contribute peaks to the appropriately defined and rescaled axial distribution functions. (c) 1999 American Institute of Physics.
The algorithm of Maas and Pope (1992) is presented as a method for identification of invariant reduced-order manifolds for stable systems which exhibit dynamics with a time-scale separation. While this method has been published previously in the literature, theoretical justification for the algorithm was not presented in the original work. Here, it will be shown rigorously that the algorithm correctly identifies the slow manifold. Before the theoretical results are presented, a brief background on the behavior of singularly perturbed systems is presented. The algorithm of Maas and Pope (1992) is then introduced. This method will be applied to two different examples, a distillation column and a two-phase chemical reactor. For each of these examples, the resulting reduced-order description will be compared to other standard methods of producing reduced-order models. In addition, some preliminary thoughts on how this method can be used to form reduced-order models are presented. (c) 1999 American Institute of Physics.
We provide an algorithm for visualization of invariant sets of dynamical systems with a smooth invariant measure. The algorithm is based on a constructive proof of the ergodic partition theorem for automorphisms of compact metric spaces. The ergodic partition of a compact metric space A, under the dynamics of a continuous automorphism T, is shown to be the product of measurable partitions of the space induced by the time averages of a set of functions on A. The numerical algorithm consists of computing the time averages of a chosen set of functions and partitioning the phase space into their level sets. The method is applied to the three-dimensional ABC map for which the dynamics was visualized by other methods in Feingold et al. [J. Stat. Phys. 50, 529 (1988)]. (c) 1999 American Institute of Physics.