Intramolecular energy transfer and the driving mechanisms for large-amplitude collective motions of clusters.

This paper uncovers novel and specific dynamical mechanisms that initiate large-amplitude collective motions in polyatomic molecules. These mechanisms are understood in terms of intramolecular energy transfer between modes and driving forces. Structural transition dynamics of a six-atom cluster between a symmetric and an elongated isomer is highlighted as an illustrative example of what is a general message. First, we introduce a general method of hyperspherical mode analysis to analyze the energy transfer among internal modes of polyatomic molecules. In this method, the (3n-6) internal modes of an n-atom molecule are classified generally into three coarse level gyration-radius modes, three fine level twisting modes, and (3n-12) fine level shearing modes. We show that a large amount of kinetic energy flows into the gyration-radius modes when the cluster undergoes structural transitions by changing its mass distribution. Based on this fact, we construct a reactive mode as a linear combination of the three gyration-radius modes. It is shown that before the reactive mode acquires a large amount of kinetic energy, activation or inactivation of the twisting modes, depending on the geometry of the isomer, plays crucial roles for the onset of a structural transition. Specifically, in a symmetric isomer with a spherical mass distribution, activation of specific twisting modes drives the structural transition into an elongated isomer by inducing a strong internal centrifugal force, which has the effect of elongating the mass distribution of the system. On the other hand, in an elongated isomer, inactivation of specific twisting modes initiates the structural transition into a symmetric isomer with lower potential energy by suppressing the elongation effect of the internal centrifugal force and making the effects of the potential force dominant. This driving mechanism for reactions as well as the present method of hyperspherical mode analysis should be widely applicable to molecular reactions in which a system changes its overall mass distribution in a significant way.

Optimal pollution mitigation in Monterey Bay based on coastal radar data and nonlinear dynamics.

High-frequency (HF) radar technology produces detailed velocity maps near the surface of estuaries and bays. The use of velocity data in environmental prediction, nonetheless, remains unexplored. In this paper, we uncover a striking flow structure in coastal radar observations of Monterey Bay, along the California coastline. This complex structure governs the spread of organic contaminants, such as agricultural runoff which is a typical source of pollution in the bay. We show that a HF radar-based pollution release scheme using this flow structure reduces the impact of pollution on the coastal environment in the bay. We predict the motion of the Lagrangian flow structures from finite-time Lyapunov exponents of the coastal HF velocity data. From this prediction, we obtain optimal release times, at which pollution leaves the bay most efficiently.

Gyration-radius dynamics in structural transitions of atomic clusters.

This paper is concerned with the structural transition dynamics of the six-atom Morse cluster with zero total angular momentum, which serves as an illustrative example of the general reaction dynamics of isolated polyatomic molecules. It develops a methodology that highlights the interplay between the effects of the potential energy topography and those of the intrinsic geometry of the molecular internal space. The method focuses on the dynamics of three coarse variables, the molecular gyration radii. By using the framework of geometric mechanics and hyperspherical coordinates, the internal motions of a molecule are described in terms of these three gyration radii and hyperangular modes. The gyration radii serve as slow collective variables, while the remaining hyperangular modes serve as rapidly oscillating "bath" modes. Internal equations of motion reveal that the gyration radii are subject to two different kinds of forces: One is the ordinary force that originates from the potential energy function of the system, while the other is an internal centrifugal force. The latter originates from the dynamical coupling of the gyration radii with the hyperangular modes. The effects of these two forces often counteract each other: The potential force generally works to keep the internal mass distribution of the system compact and symmetric, while the internal centrifugal force works to inflate and elongate it. Averaged fields of these two forces are calculated numerically along a reaction path for the structural transition of the molecule in the three-dimensional space of gyration radii. By integrating the sum of these two force fields along the reaction path, an effective energy curve is deduced, which quantifies the gross work necessary for the system to change its mass distribution along the reaction path. This effective energy curve elucidates the energy-dependent switching of the structural preference between symmetric and asymmetric conformations. The present methodology should be of wide use for the systematic reduction of dimensionality as well as for the identification of kinematic barriers associated with the rearrangement of mass distribution in a variety of molecular reaction dynamics in vacuum.

Transport of Mars-crossing asteroids from the quasi-Hilda region.

We employ set oriented methods in combination with graph partitioning algorithms to identify key dynamical regions in the Sun-Jupiter-particle three-body system. Transport rates from a region near the 3:2 Hilda resonance into the realm of orbits crossing Mars' orbit are computed. In contrast to common numerical approaches, our technique does not depend on single long term simulations of the underlying model. Thus, our statistical results are particularly reliable since they are not affected by a dynamical behavior which is almost nonergodic (i.e., dominated by strongly almost invariant sets).

Geometric mechanics and the dynamics of asteroid pairs.

The purpose of this paper is to describe the general setting for the application of techniques from geometric mechanics and dynamical systems to the problem of asteroid pairs. The paper also gives some preliminary results on transport calculations and the associated problem of calculating binary asteroid escape rates. The dynamics of an asteroid pair, consisting of two irregularly shaped asteroids interacting through their gravitational potential is an example of a full-body problem or FBP in which two or more extended bodies interact. One of the interesting features of the binary asteroid problem is that there is coupling between their translational and rotational degrees of freedom. General FBPs have a wide range of other interesting aspects as well, including the 6-DOF guidance, control, and dynamics of vehicles, the dynamics of interacting or ionizing molecules, the evolution of small body, planetary, or stellar systems, and almost any other problem in which distributed bodies interact with each other or with an external field. This paper focuses on the specific case of asteroid pairs using techniques that are generally applicable to many other FBPs. This particular full two-body problem (F2BP) concerns the dynamical evolution of two rigid bodies mutually interacting via a gravitational field. Motivation comes from planetary science, where these interactions play a key role in the evolution of asteroid rotation states and binary asteroid systems. The techniques that are applied to this problem fall into two main categories. The first is the use of geometric mechanics to obtain a description of the reduced phase space, which opens the door to a number of powerful techniques, such as the energy-momentum method for determining the stability of equilibria and the use of variational integrators for greater accuracy in simulation. Second, techniques from computational dynamic systems are used to determine phase space structures that are important for transport phenomena and dynamic evolution.

Heteroclinic connections between periodic orbits and resonance transitions in celestial mechanics.

In this paper we apply dynamical systems techniques to the problem of heteroclinic connections and resonance transitions in the planar circular restricted three-body problem. These related phenomena have been of concern for some time in topics such as the capture of comets and asteroids and with the design of trajectories for space missions such as the Genesis Discovery Mission. The main new technical result in this paper is the numerical demonstration of the existence of a heteroclinic connection between pairs of periodic orbits: one around the libration point L(1) and the other around L(2), with the two periodic orbits having the same energy. This result is applied to the resonance transition problem and to the explicit numerical construction of interesting orbits with prescribed itineraries. The point of view developed in this paper is that the invariant manifold structures associated to L(1) and L(2) as well as the aforementioned heteroclinic connection are fundamental tools that can aid in understanding dynamical channels throughout the solar system as well as transport between the "interior" and "exterior" Hill's regions and other resonant phenomena. (c) 2000 American Institute of Physics.