相关论文: Index k saddles and dividing surfaces in phase spa…

In this paper we explore the phase space structures governing isomerization dynamics on a potential energy surface with four wells and an index-2 saddle. For this model, we analyze the influence that coupling both degrees of freedom of the…

We study the phase space geometry associated with index 2 saddles of a potential energy surface and its influence on reaction dynamics for $n$ degree-of-freedom (DoF) Hamiltonian systems. For index 1 saddles of potential energy surfaces…

We investigate the fragmentation dynamics of an atomic chain under tensile stress. We have classified the location, stability type (indices) and energy of all equilibria for the general $n$-particle chain, and have highlighted the…

We apply the method of Lagrangian Descriptors (LDs) to a symmetric Caldera-type potential energy surface which has three index-1 saddles surrounding a relatively flat region that contains no minimum. Using this method we show the phase…

We study phase space transport in a 2D caldera potential energy surface (PES) using techniques from nonlinear dynamics. The caldera PES is characterized by a flat region or shallow minimum at its center surrounded by potential walls and…

We analyze the dynamics of a model of a nanobeam under compression. The model is a two mode truncation of the Euler-Bernoulli beam equation subject to compressive stress. We consider parameter regimes where the first mode is unstable and…

Escape from a potential well through an index-1 saddle can be widely found in some important physical systems. Knowing the criteria and phase space geometry that govern escape events plays an important role in making use of such phenomenon,…

We analyze the dynamics and the geometric properties of the Potential Energy Surfaces (PES) of the k-Trigonometric Model (kTM), defined by a fully-connected k-body interaction. This model has no thermodynamic transition for k=1, a second…

A high-symmetry crystal surface may undergo a kinetic instability during the growth, such that its late stage evolution resembles a phase separation process. This parallel is rigorous in one dimension, if the conserved surface current is…

In this work, a novel ring polymer representation for multi-level quantum system is proposed for thermal average calculations. The proposed presentation keeps the discreteness of the electronic states: besides position and momentum, each…

This work presents a numerical analysis of computing transition states of semilinear elliptic partial differential equations (PDEs) via the index-1 saddle dynamics, or equivalently, the gentlest ascent dynamics. To establish clear…

We consider the existence of invariant manifolds in phase space governing reaction dynamics in situations where there are no saddle points on the potential energy surface in the relevant regions of configuration space. We point out that…

Escape from a potential well can occur in different physical systems, such as capsize of ships, resonance transitions in celestial mechanics, and dynamic snap-through of arches and shells, as well as molecular reconfigurations in chemical…

We present a numerical study of the dynamics of the one-dimensional Ising model by applying the large-deviation method to describe ensembles of dynamical trajectories. In this approach trajectories are classified according to a dynamical…

The intermediate dynamics of composed one-dimensional maps is used to multiply attractors in phase space and create multiple independent bifurcation diagrams which can split apart. Results are shown for the composition of k-paradigmatic…

We use the saddle-approach, recently introduced in the numerical investigation of simple model liquids, in the analysis of a mean-field solvable system. The investigated system is the k-trigonometric model, a k-body interaction mean field…

The thermodynamics of strongly anisotropic crystalline surfaces is analogous to that of a binary mixture exhibiting phase separation. On a metastable planar surface, formation of stable orientations requires a nucleation process, in which…

We introduce a driven diffusive model involving poly-dispersed hard k-mers on a one dimensional periodic ring and investigate the possibility of phase separation transition in such systems. The dynamics consists of a size dependent…

We formally extend the energy landscape approach for the thermodynamics of liquids to account for saddle points. By considering the extensive nature of macroscopic potential energies, we derive the scaling behavior of saddles with system…

In this paper we continue our studies of the two dimensional caldera potential energy surface in a parametrized family that allows for a study of the effect of symmetry on the phase space structures that govern how trajectories enter,…