Path factorization approach to stochastic simulations.

Phys Rev Lett

Lawrence Livermore National Laboratory, Livermore, California 94551, USA.

Published: December 2014

AI Article Synopsis

Article Abstract

The computational efficiency of stochastic simulation algorithms is notoriously limited by the kinetic trapping of the simulated trajectories within low energy basins. Here we present a new method that overcomes kinetic trapping while still preserving exact statistics of escape paths from the trapping basins. The method is based on path factorization of the evolution operator and requires no prior knowledge of the underlying energy landscape. The efficiency of the new method is demonstrated in simulations of anomalous diffusion and phase separation in a binary alloy, two stochastic models presenting severe kinetic trapping.

Download full-text PDF

Source
http://dx.doi.org/10.1103/PhysRevLett.113.230601DOI Listing

Publication Analysis

Top Keywords

kinetic trapping
12
path factorization
8
basins method
8
factorization approach
4
approach stochastic
4
stochastic simulations
4
simulations computational
4
computational efficiency
4
efficiency stochastic
4
stochastic simulation
4

Similar Publications

The term "aerophilic surface" is used to describe superhydrophobic surfaces in the Cassie-Baxter wetting state that can trap air underwater. To create aerophilic surfaces, it is essential to achieve a synergy between a low surface energy coating and substrate surface roughness. While a variety of techniques have been established to create surface roughness, the development of rapid, scalable, low-cost, waste-free, efficient, and substrate-geometry-independent processes for depositing low surface energy coatings remains a challenge.

View Article and Find Full Text PDF

Enhanced ALD Nucleation on Polymeric Separator for Improved Li-S Batteries.

ACS Appl Mater Interfaces

January 2025

Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States.

Lithium-sulfur (Li-S) batteries, with their superior energy densities, are emerging as promising successors to conventional lithium-ion batteries. However, their widespread adoption is hindered by challenges such as the shuttle effect of polysulfides, which affects discharge capacity and cycling stability. This study explores the transformative potential of atomic layer deposition (ALD) of AlO on commercial PP/PE/PP separators (Celgard), combined with the use of UV ozone exposure to enhance ALD nucleation on the separator surface, to address these challenges.

View Article and Find Full Text PDF

Research is ongoing to develop new phosphors capable of emitting light across a broad spectrum, ranging from the ultraviolet (UV) to the infrared region, with potential applications in diverse fields. Using the method of solid-state reactions, a series of LiBaF:Pr phosphors were obtained, and their luminescent properties in the UV-visible range were studied. The photon cascade emission (PCE) phenomenon has been observed under excitation of the 4f5d bands of Pr.

View Article and Find Full Text PDF

The prediction of gelation is an important target, yet current models do not predict any post-gel properties. Gels can be formed through the self-assembly of many molecules, but close analogs often do not form gels. There has been success using a number of computational approaches to understand and predict gelation from molecular structures.

View Article and Find Full Text PDF

Solar-driven CO2 reduction to ethanol is extremely challenging due to the limited efficiency of charge separation, sluggish kinetics of C-C coupling, and unfavorable formation of oxygenate intermediates. Here, we elaborately design a red polymer carbon nitride (RPCN) consisting of S-N and Cu-N4 dual active sites (Cu/S-RPCN) to address this challenge, which achieves an impressive ethanol evolution rate of 50.4 µmol g-1 h-1 with 99.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!