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Computational identification of unknown adsorption and desorption rates is discussed in conjunction with reactive flow considered at pore scale. The reactive transport is governed by incompressible Stokes equations, coupled with…
We derive novel low-temperature asymptotics for the spectrum of the infinitesimal generator of the overdamped Langevin dynamics. The novelty is that this operator is endowed with homogeneous Dirichlet conditions at the boundary of a domain…
Spatio-temporal biochemical signaling in a large class of protein-protein interaction networks is well modeled by a reaction-diffusion system. The global existence of the solution to the reaction-diffusion system is determined by the…
Coarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical data to low-dimensional representations that expose the…
In this work we study the large-time behaviour of solutions of the Heat Equation in the hyperbolic space $\mathbb{H}^d$, providing precise speeds of convergence in $L^1$ and $L^\infty$ to their asymptotic profiles by means of an adaptation…
We demonstrate the application of the efficient semi-inverse asymptotic method to resonant interaction of the nonlinear normal modes belonging to different branches of the CNT vibration spectrum. Under condition of the 1:1 resonance of the…
Dynamic positron emission tomography (PET) images can reveal the distribution of tracers in the organism and the dynamic processes involved in biochemical reactions, and it is widely used in clinical practice. Despite the high effectiveness…
A simple exact analytical solution of the relativistic Duffin-Kemmer-Petiau equation within the framework of the asymptotic iteration method is presented. Exact bound state energy eigenvalues and corresponding eigenfunctions are determined…
When tunneling occurs out of generic initial states, a significant fraction of probability is lost at early times during which the dynamics is governed by excited resonance states. However, first-principles analyses based on path integrals…
We propose a method to study the thermodynamic behaviour of small systems beyond the weak coupling and Markovian approximation, which is different in spirit from conventional approaches. The idea is to redefine the system and environment…
The first of $N$ identical independently distributed (i.i.d.) Brownian trajectories that arrives to a small target, sets the time scale of activation, which in general is much faster than the arrival to the target of only a single…
The reaction-diffusion master equation (RDME) is a lattice-based stochastic model for spatially resolved cellular processes. It is often interpreted as an approximation to spatially continuous reaction-diffusion models, which, in the limit…
Design and operation of advanced reactors such as fuel reformers require reliable micro-kinetic models that capture the dynamics of the reaction. The negative temperature coefficient phenomenon causes a reduction in mixture temperature for…
The interactions between diffusing molecules and membrane-bound receptors drive numerous cellular processes. In this work, we develop a spatial model of molecular interactions with membrane receptors by homogenizing the cell membrane and…
This paper is concerned with the global existence and stability of solution to the quasi linear hyperbolic-parabolic chemotaxis system on the half-line,which was proposed in[1] to primarily describe the formation of coherent vascular…
In this paper we study the kinetics of diffusion-limited, pseudo-first-order A + B -> B reactions in situations in which the particles' intrinsic reactivities vary randomly in time. That is, we suppose that the particles are bearing "gates"…
We extend the non-parametric framework of reaction coordinate optimization to non-equilibrium ensembles of (short) trajectories. For example, we show how, starting from such an ensemble, one can obtain an equilibrium free energy profile…
Atomic-scale modeling has advanced rapidly through integration of machine learning, yet a key bottleneck remains. Even with an accurate potential energy surface and a clear target material, we still lack a practical atomistic dynamics…
In this paper we demonstrate the capability of the method of Lagrangian descriptors to unveil the phase space structures that characterize transport in high-dimensional symplectic maps. In order to illustrate its use, we apply it to a…
Transition interface sampling (TIS) and replica exchange TIS (RETIS) are powerful methods for computing rates of rare events inaccessible to straightforward molecular dynamics (MD) simulations. Path reweighting extends their output,…