相关论文: Estimating Kinetic Rate Constants and Plug Concent…
While kinetic Monte Carlo simulations can provide long-time simulations of the dynamics of physical and chemical systems, it is not yet possible in general to identify the inverse Monte Carlo attempt frequency with a physical timescale.…
In plasma edge simulations, kinetic Monte Carlo (MC) is often used to simulate neutral particles and estimate source terms. For large-sized reactors, like ITER and DEMO, high particle collision rates lead to a substantial computational cost…
Most methods for estimating configurational entropy from molecular simulation data yield upper limits except for harmonic systems where they are exact. Problems arise at diffusive systems and the presence of conformational transitions.…
This review article is intended as a practical guide for newcomers to the field of kinetic Monte Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for surface and interface applications. We will…
Kinetically constrained models (KCMs) are interacting particle systems introduced in the '80s by physicists to have accessible stochastic models with glassy-type dynamics. The key mechanism behind the complex evolution of these otherwise…
The description of chemical processes at the molecular level is often facilitated by use of reaction coordinates, or collective variables (CVs). The CV measures the progress of the reaction and allows the construction of profiles that track…
This article focuses on the measurement and evolution modeling of Standardized Kalman filtering for brain activity estimation using non-invasive electroencephalography data. Here, we propose new parameter tuning and a model that uses the…
We review the long term project of the ALPHA collaboration to compute in QCD the running coupling constant and quark masses at high energy scales in terms of low energy hadronic quantities. The adapted techniques required to numerically…
Cryo-EM data processing typically focuses on the structure of the main conformational state under investigation and discards images that belong to other states. This approach can reach atomic resolution, but ignores vast amounts of valuable…
We discuss utilization of kinetic schemes for description of open interacting systems, focusing on vibrational energy relaxation for an oscillator coupled to a nonequilibirum electronic bath. Standard kinetic equations with constant rate…
A large number of model particles is shown necessary for quantitatively correct simulations of the kinetic beam-plasma instability with the clouds-in-cells method. The required number of particles scales inversely with the expected growth…
Scaling analysis exploiting timescale separation has been one of the most important techniques in the quantitative analysis of nonlinear dynamical systems in mathematical and theoretical biology. In the case of enzyme catalyzed reactions,…
The UME Kibble balance project was initiated at the second half of 2014. During this period we have studied the theoretical aspects of Kibble balances in which an oscillating magnet generates AC Faraday voltage in a stationary coil and…
We present experimental and theoretical studies of the dynamics of molecular motors in microtubule arrays and asters. By solving a convection-diffusion equation we find that the density profile of motors in a two-dimensional aster is…
We present a novel method to determine on the lattice both the real and imaginary parts of complex electroweak amplitudes involving two external currents and a single hadron or the QCD vacuum in the external states. The method is based on…
Based on a simple but effective regularization-renormalization method (RRM), the running coupling constants (RCC) of fermions with masses in quantum electrodynamics (QED) and quantum chromodynamics (QCD) are calculated by renormalization…
We provide a detailed multiscale analysis of a system of particles interacting through a dynamical network of links. Starting from a microscopic model, via the mean field limit, we formally derive coupled kinetic equations for the particle…
The prospects of extracting new physics signals in coherent elastic neutrino--nucleus scattering (CE$\nu$NS) processes are limited by the precision with which the underlying nuclear structure physics, embedded in the weak nuclear form…
A brief introduction is given to Kinetic Monte Carlo (KMC) simulations of epitaxial crystal growth. Molecular Beam Epitaxy (MBE) serves as the prototype example for growth far from equilibrium. However, many of the aspects discussed hear…
In the present paper we give a brief summary of some recent theoretical advances in the treatment of inhomogeneous fluids and methods which have applications in the study of dynamical properties of liquids in situations of extreme…