Related papers: Persistence of transition state structure in chemi…
We find that ion creation/destruction dominates the behavior of electrochemical reaction barriers, through grand-canonical electronic structure calculations of proton-deposition on transition metal surfaces. We show that barriers respond to…
Transition State Theory forms the basis of computing reaction rates in chemical and other systems. Recently it has been shown how transition state theory can rigorously be realized in phase space using an explicit algorithm. The…
We study the glass transition by exploring a broad class of kinetic rules that can significantly modify the normal dynamics of super-cooled liquids, while maintaining thermal equilibrium. Beyond the usual dynamics of liquids, this class…
An effective Hamiltonian describing interaction between generic "fast" and a "slow" systems is obtained in the strong interaction limit. The result is applied for studying the effect of quantum phase transition as a bifurcation of the…
The state of matter above the critical point is terra incognita, and is loosely discussed as a physically homogeneous flowing state where no differences can be made between a liquid and a gas and where properties undergo no marked or…
We present a chemical reaction network that is unstable under deterministic mass action kinetics, exhibiting finite-time blow-up of trajectories in the interior of the state space, but whose stochastic counterpart is positive recurrent.…
The most important recent results in the theory of phase transitions and quantum effects in quantum anharmonic crystals are presented and discussed. In particular, necessary and sufficient conditions for a phase transition to occur at some…
The essence of a chemical reaction lies in the redistribution and reorganization of electrons, which is often manifested through electron transfer or the migration of electron pairs. These changes are inherently discrete and abrupt in the…
Heterogeneous nucleation on catalytic surfaces plunged into a fluid is described through a stochastic model. To generate this non-equilibrium process we assume that the turn on of a electrostatic potential triggers a complex dynamics that…
We study long-range interacting systems driven by external stochastic forces that act collectively on all the particles constituting the system. Such a scenario is frequently encountered in the context of plasmas, self-gravitating systems,…
The numerical solutions of nonlocal and local Boltzmann kinetic equations for the simulation of central heavy ion reactions are parameterized in terms of time dependent thermodynamical variables in the Fermi liquid sense. This allows one to…
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…
The premelting of ice is well known, but little is known about how the premelted and solid surfaces convert to each other. In this work, the transition dynamics between two phases are revealed with large-scale molecular dynamics…
External flows of energy, entropy, and matter can cause sudden transitions in the stability of biological and industrial systems, fundamentally altering their dynamical function. How might we control and design these transitions in chemical…
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…
A finite-time fluctuation theorem is proved for the diffusion-influenced surface reaction A<->B in a domain with any geometry where the species A and B undergo diffusive transport between the reservoir and the catalytic surface. A…
We study chemical oscillators in the presence of phase separation. By imposing timescale separation between slow reactions and fast diffusion, we define a dynamics at phase equilibrium for the relevant degrees of freedom. We demonstrate…
In many interesting physical settings, such as the vulcanization of rubber, the introduction of permanent random constraints between the constituents of a homogeneous fluid can cause a phase transition to a random solid state. In this…
The evolution of a system of chemical reactions can be studied, in the eikonal approximation, by means of a Hamiltonian dynamical system. The fixed points of this dynamical system represent the different states in which the chemical system…
Biomolecular folding, at least in simple systems, can be described as a two state transition in a free energy landscape with two deep wells separated by a high barrier. Transition paths are the short part of the trajectories that cross the…