Basic Theoretical Research in the Mathematical & Natural Sciences
THE REUVENI GROUP
January 4, 2024
New Paper: Combining stochastic resetting with Metadynamics to speed-up molecular dynamics simulations
We combine stochastic resetting with Metadynamics and show that this can accelerate molecular dynamics simulations beyond either method separately. We also show that applying stochastic resetting can be an alternative to the challenging task of finding optimal collective variables for Metadynamics, at almost no additional computational cost. Finally, we propose a method to extract unbiased mean first-passage times from Metadynamics simulations with resetting, resulting in an improved tradeoff between speedup and accuracy.
September 25, 2023
New Paper: Inference From Gated First-Passage Times
First-passage times provide invaluable insight into fundamental properties of stochastic processes. Yet, various forms of gating mask first-passage times and differentiate them from actual detection times. We develop a universal—model free—framework for the inference of first-passage times from the detection times of gated first-passage processes. The approach opens a peephole into a myriad of systems whose direct observation is limited because of their underlying physics or imperfect observation conditions.
December 4, 2023
New Paper: Escape of a Sticky Particle
How much time does it take for a sticky particle to diffuse out of a given compartment? We develop an analytical framework to solve this open problem, which has applications in biophysics and nanoscience. We present the first exact solution to the problem, revealing that adsorption and desorption rates (which are largely unknown) can be inferred from the mean and variance of the escape time. An efficient scheme for simulating “sticky escape” from arbitrary domains is also presented.
March 3, 2023
New Paper: Microscopic Theory of Adsorption Kinetics.
The macroscopic theory of adsorption dates back more than a century and is now well-established. Yet, despite recent advancements, a detailed and self-contained theory of single-particle adsorption is still lacking. Here, we bridge this gap by developing a microscopic theory of adsorption kinetics, from which the macroscopic properties follow directly. One of our central achievements is the derivation of a microscopic version of the seminal Ward–Tordai relation, and its generalization to arbitrary dimension, geometry, and initial conditions.
October 19, 2023
New Paper: Loss of percolation transition in the presence of simple tracer-media interactions
Motivated by recent experiments, a stylized model for a random walk that interacts with its environment is developed. The model is used to show that even a limited ability of a tracer to push away obstacles that block its path will always lead to caging and thus to the loss of the percolation transition—a hallmark of random walks in disorder media.
January 25, 2023
New Papers: Entropy and Diversity of Sharp Restart
Restart has the potential of expediting or impeding the completion times of general random processes. Consequently, the issue of mean-performance takes center stage: quantifying how the application of restart on a process of interest impacts its completion-time's mean. Going beyond the mean, little is known on how restart affects stochasticity measures of the completion time. We present a comprehensive analysis that quantifies how sharp restart—a keystone restart protocol—impacts the the entropy and diversity of the completion time.