相关论文: A saddle in a corner - a model of collinear triato…
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…
The transformation of a system from one state to another is often mediated by a bottleneck in the system's phase space. In chemistry these bottlenecks are known as \emph{transition states} through which the system has to pass in order to…
Phase separation and transitions among different molecular states are ubiquitous in living cells. Such transitions can be governed by local equilibrium thermodynamics or by active processes controlled by biological fuel. It remains largely…
Materials undergoing both phase separation and chemical reactions (defined here as all processes that change particle type or number) form an important class of non-equilibrium systems. Examples range from suspensions of self-propelled…
The theory of biochemical processes needs simple but realistic models of phenomena underlying microscopic dynamics of proteins. Many experiments performed in the 1980s have demonstrated that within the protein native state, apart from usual…
The collinear hydrogen exchange reaction is a paradigm system for understanding chemical reactions. It is the simplest imaginable atomic system with $2$ degrees of freedom modeling a chemical reaction, yet it exhibits behaviour that is…
Transition State Theory is a central cornerstone in reaction dynamics. Its key step is the identification of a dividing surface that is crossed only once by all reactive trajectories. This assumption is often badly violated, especially when…
Recently the phase space structures governing reaction dynamics in Hamiltonian systems have been identified and algorithms for their explicit construction have been developed. These phase space structures are induced by saddle type…
The complex arrangements of atoms near grain boundaries are difficult to understand theoretically. We propose a phenomenological (Ginzburg-Landau-like) description of crystalline phases based on symmetries and fairly general stability…
We investigate elastic, inelastic, and coalescent collisions between two-dimensional flat-top solitons supported by the cubic-quintic nonlinear Schr\"odinger equation. Numerical simulations reveal distinct collision regimes ranging from…
Cyclic (rock-paper-scissors-type) population models serve to mimic complex species interactions. Focusing on a paradigmatic three-species model with mutations in one dimension, we observe an interplay between equilibrium and non-equilibrium…
An extension of the Consistent-Q formalism for the Interacting Boson Model that includes the cubic QxQxQ term is proposed. The potential energy surface for the cubic quadrupole interaction is explicitly calculated within the coherent state…
This communication is both a pedagogical note for understanding polyatomic modelling in kinetic theory and a ''cheat sheet'' for a series of corresponding concepts and formulas. We explain, detail and relate three possible approaches for…
A microscopically resolved picture of energy flow in atom-diatom collisions is essential for understanding the non-equilibrium chemistry in rarefied and hypersonic gas flow. Here, a comprehensive ensemble of quasi-classical trajectories on…
Based on the study of saddle points of the potential energy landscapes of generic classical many-particle systems, we present a necessary criterion for the occurrence of a thermodynamic phase transition. Remarkably, this criterion imposes…
In this communication we introduce a new model which represents the interaction between an atom and two fields injected simultaneously within a cavity including the nonlinear couplers. By using the canonical transformation the model can be…
Phase separation is the thermodynamic process that explains how droplets form in multicomponent fluids. These droplets can provide controlled compartments to localize chemical reactions, and reactions can also affect the droplets' dynamics.…
A model of phase transitions with coupling between the order parameter and its gradient is proposed. It is shown, that this nonlinear model is suitable for the description of phase transitions accompanied by the formation of spatially…
This paper presents a proposal of a rather new type of effective interatomic interaction for molecular dynamics and similar applications. The model consists of atoms with prescribed geometric arrangement of active orbitals, represented by…
Phase separation under non-equilibrium conditions is exploited by biological cells to organize their cytoplasm but remains poorly understood as a physical phenomenon. Here, we study a ternary fluid model in which phase-separating molecules…