相关论文: Obtaining time-dependent multi-dimensional dividin…
Equilibrium phase transitions are associated with rearrangements of minima of a (Lagrangian) potential. Treatment of non-equilibrium systems requires doubling of degrees of freedom, which may be often interpreted as a transition from the…
Modeling statistical properties of motion of a Lagrangian particle advected by a high-Reynolds-number flow is of much practical interest and complement traditional studies of turbulence made in Eulerian framework. The strong and nonlocal…
In many biological situations, a species arriving from a remote source diffuses in a domain confined between two parallel surfaces until it finds a binding partner. Since such a geometric shape falls in between two- and three-dimensional…
We study the steady state of a stochastic particle system on a two-dimensional lattice, with particle influx, diffusion and desorption, and the formation of a dimer when particles meet. Surface processes are thermally activated, with…
In Part I [J. Chem. Phys. 138, 084108 (2013)] we derived a quantum transition-state theory by taking the t->0+ (short-time) limit of a new form of quantum flux-side time-correlation function containing a ring-polymer dividing surface. This…
The fact that a temperature and an entropy may be associated with horizons in semi-classical general relativity has led many to suspect that spacetime has microstructure. If this is indeed the case then its description via Riemannian…
A model Hamiltonian for the reaction CH$_4^+ \rightarrow$ CH$_3^+$ + H, parametrized to exhibit either early or late inner transition states, is employed to investigate the dynamical characteristics of the roaming mechanism. Tight/loose…
In this paper, we study the dynamic formation of transients when plane waves impinge on a dispersive slab that abruptly changes its electrical properties in time. The time-varying slab alternates between air and metal-like states, whose…
A simple variational Lagrangian is proposed for the time development of an arbitrary density matrix, employing the "factorization" of the density. Only the "kinetic energy" appears in the Lagrangian. The formalism applies to pure and mixed…
A new solution to the mono-dimensional diffusion equation for time-variable first kind boundary condition is presented where the time-variable function at the surface is derived proposing a surface saturation model. This solution may be…
We study uncertainty in the dynamics of time-dependent flows by identifying barriers and enhancers to stochastic transport. This topological segmentation is closely related to the theory of Lagrangian coherent structures and is based on a…
Phase transitions impose topological constraints on thermodynamic state variables, masking energetic fluctuations at the phase boundary. This constraint is most apparent in melting systems, where temperature remains pinned despite continued…
Metadynamics is a commonly used and successful enhanced sampling method. By the introduction of a history dependent bias which depends on a restricted number of collective variables(CVs) it can explore complex free energy surfaces…
Various degenerate diffusion equations exhibit a waiting time phenomenon: Dependening on the "flatness" of the compactly supported initial datum at the boundary of the support, the support of the solution may not expand for a certain amount…
A data-driven procedure for identifying the dominant transport barriers in a time-varying flow from limited quantities of Lagrangian data is presented. Our approach partitions state space into pairs of coherent sets, which are sets of…
For a moving hypersurface in the flow of a nonautonomous ordinary differential equation in $n$-dimensional Euclidean spaces, the fluxing index of a passively-advected Lagrangian particle is the total number of times it crosses the moving…
We perform a series of experiments to measure Lagrangian trajectories of settling and rising particles as they traverse a density interface of thickness $h$ using an index-matched water-salt-ethanol solution. The experiments confirm the…
A known limitation of time-dependent mean-field approaches is a lack of quantum tunneling for collective motions such as in sub-barrier fusion reactions. As a first step toward a solution, a time-dependent model is considered using a…
Surprisingly, there exists a quantum flux-side time-correlation function which has a non-zero short-time (t->0+) limit, and thus yields a rigorous quantum generalization of classical transition-state theory (TST). In this Part I of two…
While catalytic mechanisms on electrode surfaces have been proposed for decades, the pathways by which the product's chemical bonds evolve from the initial charge-trapping intermediates have not been resolved in time. Here, we discover a…