Related papers: Reaction rate calculation with time-dependent inva…
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
We study two different physical scenarios of thermonuclear reactions in stellar plasmas proceeding through a narrow resonance at low energy or through the low energy wing of a wide resonance at high energy. Correspondingly, we derive two…
Reactive flows are important part of numerous technical and environmental processes. Often monitoring the flow and species concentrations within the domain is not possible or is expensive, in contrast, outlet concentration is…
Reaction-diffusion models have been used over decades to study biological systems. In this context, evolution equations for probability distribution functions and the associated stochastic differential equations have nowadays become…
To stabilize the periodic operation of a chemical reactor the oscillation period should be determined precisely in real time. The method discussed in the paper is based on adaptive sampling of the state variable with the use of chaotic…
We present a kinetic Monte Carlo method for simulating chemical transformations specified by reaction rules, which can be viewed as generators of chemical reactions, or equivalently, definitions of reaction classes. A rule identifies the…
We provide a dynamical interpretation of the recently identified `roaming' mechanism for molecular dissociation reactions in terms of geometrical structures in phase space. These are NHIMs (Normally Hyperbolic Invariant Manifolds) and their…
In this work, we investigate the existence of transition state resonances on atom-diatom reactive collisions from a time-dependent perspective, stressing the role of quantum trajectories as a tool to analyze this phenomenon. As it is shown,…
A new alternate method for evaluating linear response theory is formally developed, and results are presented. This method involves the time-evolution of the system using TDHF and is constructed directly on top of a static Hartree-Fock…
We introduce a rigorous method to microscopically compute the observables which characterize the thermodynamics and kinetics of rare macromolecular transitions for which it is possible to identify a priori a slow reaction coordinate. In…
We introduce a nonlinear stochastic model reduction technique for high-dimensional stochastic dynamical systems that have a low-dimensional invariant effective manifold with slow dynamics, and high-dimensional, large fast modes. Given only…
If a given behavior of a multi-agent system restricts the phase variable to a invariant manifold, then we define a phase transition as change of physical characteristics such as speed, coordination, and structure. We define such a phase…
The low-temperature driven or thermally activated motion of several condensed matter systems is often modeled by the dynamics of interfaces (co-dimension-1 elastic manifolds) subject to a random potential. Two characteristic quantitative…
The modelling of linear and nonlinear reaction-subdiffusion processes is more subtle than normal diffusion and causes different phenomena. The resulting equations feature a spatial Laplacian with a temporal memory term through a time…
A thorough analysis is performed to find traveling waves in a qualitative reaction-diffusion system inspired by a predator-prey model. We provide rigorous results coming from a standard local stability analysis, numerical bifurcation…
A new upscaling procedure that provides 1D representations of 2D mixing-limited reactive transport systems is developed and applied. A key complication with upscaled models in this setting is that the procedure must differentiate between…
We present a general model allowing one to calculate the distribution function of energetic particles in the interstellar medium, and hence any relevant nuclear reaction rate, for any given time-dependent injection function, as well as in…
Calculating fusion reactivity involves a complex six-dimensional integral of the fusion cross section and ion velocity distributions of two reactants. We demonstrate a simple Monte Carlo approach that efficiently computes this integral for…
During reactive transport modeling, the computational cost associated with chemical reaction calculations is often 10-100 times higher than that of transport calculations. Most of these costs results from chemical equilibrium calculations…