Repository logo
 

Particle-Based Monte-Carlo Simulations of Steady-State Mass Transport at Intermediate Péclet Numbers

Accepted version
Peer-reviewed

Repository DOI


Type

Article

Change log

Authors

Müller, T 
Arosio, P 
Rajah, L 
Cohen, SIA 
Yates, EV 

Abstract

Conventional approaches for simulating steady-state distributions of dilute particles under diffusive and advective transport involve solving the diffusion and advection equations in at least two dimensions. Here, we present an alternative computational strategy by combining a particle-based rather than a field-based approach with the initialisation of particles in proportion to their flux. This method allows accurate prediction of the steady state and is applicable even at intermediate and high Péclet numbers (Pe>1) swhere traditional particle-based Monte-Carlo methods starting from randomly initialised particle distributions fail. We demonstrate that generating a flux of particles according to a predetermined density and velocity distribution at a single fixed time and initial location allows for accurate simulation of mass transport under flow. Specifically, upon initialisation in proportion to their flux, these particles are propagated individually and detected by summing up their Monte-Carlo trajectories in predefined detection regions. We demonstrate quantitative agreement of the predicted concentration profiles with the results of experiments performed with fluorescent particles in microfluidic channels under continuous flow. This approach is computationally advantageous and readily allows non-trivial initial distributions to be considered. In particular, this method is highly suitable for simulating advective and diffusive transport in microfluidic devices, for instance in the context of diffusive sizing.

Description

Keywords

steady-state mass transport, convection, diffusion, microchannel

Journal Title

International Journal of Nonlinear Sciences and Numerical Simulation

Conference Name

Journal ISSN

1565-1339
2191-0294

Volume Title

17

Publisher

Walter de Gruyter GmbH
Sponsorship
Financial support from the Biotechnology and Biological Sciences Research Council (BBSRC), the European Research Council (ERC), the Frances and Augustus Newman Foundation as well as the Swiss National Science Foundation is gratefully acknowledged.