相关论文: Obtaining time-dependent multi-dimensional dividin…
The fundamental assumption of conventional transition state theory is the existence of a dividing surface having the property that trajectories originating in reactants must cross the surface only once and then proceed to products. Recently…
We examine the phase space structures that govern reaction dynamics in the absence of critical points on the potential energy surface. We show that in the vicinity of hyperbolic invariant tori it is possible to define phase space dividing…
A model is proposed for studying the reaction dynamics in complex quantum systems in which the complete mixing of states is hindered by an internal barrier. Such systems are often treated by the transition-state theory, also known in…
Diffusion-mediated surface phenomena are crucial for human life and industry, with examples ranging from oxygen capture by lung alveolar surface to heterogeneous catalysis, gene regulation, membrane permeation and filtration processes.…
A dynamical system framework is used to describe transport processes in plasmas embedded in a magnetic field. For periodic systems with one degree of freedom the Poincar\'e map provides a splitting of the phase space into regions where…
The time-dependent Bragg diffraction by multilayer gratings working by reflection or by transmission is investigated. The study is performed by generalizing the time-dependent coupled-wave theory previously developed for one-dimensional…
We consider issues associated with the Lagrangian characterisation of flow structures arising in aperiodically time-dependent vector fields that are only known on a finite time interval. A major motivation for the consideration of this…
A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H2 on a metal surface within transition state…
Dynamical transitions, such as a change from bound to unbound motion, often occur as post-adiabatic crossings of a time-dependent separatrix. Whether or not any given orbit will include such a crossing transition typically depends…
We introduce the concept of a "transitory" dynamical system---one whose time-dependence is confined to a compact interval---and show how to quantify transport between two-dimensional Lagrangian coherent structures for the Hamiltonian case.…
Lagrangian descriptors reveal the dynamical skeleton governing transport mechanisms of a generic flow. In doing so, they unveil geometrical structures in the phase space that separate regions with different qualitative behavior. This work…
Reformulating hyperdynamics without using a transition state theory (TST) dividing surface makes it possible to accelerate conventional molecular dynamics (MD) simulation using a broader range of bias potentials. A new scheme to calculate…
The interface of two solids in contact introduces a thermal boundary resistance (TBR), which is challenging to measure from experiments. Besides, if the interface is reactive, it can form an intermediate recrystallized or amorphous region,…
Active flows are central to mixing and transport across living systems. While Newtonian fluids remain laminar, diffusive and predictable at the microscale, living fluids like dense bacterial suspensions can exhibit highly chaotic flows like…
Transport and mixing in dynamical systems are important properties for many physical, chemical, biological, and engineering processes. The detection of transport barriers for dynamics with general time dependence is a difficult, but…
The existence and search for thermodynamic phase transitions is of unfading interest. In this paper, we present numerical evidence of dynamical phase transitions occurring in boundary driven systems with a constrained integrated current. It…
We derive a theory for material surfaces that maximally inhibit the diffusive transport of a dynamically active vector field, such as the linear momentum, the angular momentum or the vorticity, in general fluid flows. These special material…
A significant drawback of Lagrangian (particle-tracking) reactive transport models has been their inability to properly simulate interactions between solid and liquid chemical phases, such as dissolution and precipitation reactions. This…
We study the well-posedness and dynamic transitions of the surface tension driven convection in a three-dimensional (3D) rectangular box with non-deformable upper surface and with free-slip boundary conditions. It is shown that as the…
A quantitative model of the mobility of functionalized particles at the interface is pivotal to understanding important systems in biology and nanotechnology. In this work, we investigate the emerging dynamics of particles anchored through…