Activities per year
Project Details
Description
All-atom computations of long-range electrostatic interactions with reversible Markov-chain Monte Carlo (MCMC) require a number of computations that increase as N^{3 / 2} with the number of particles N in the system. We recently designed a nonreversible MCMC algorithm for all-atom electrostatic interactions whose number of required computations instead increases as N log(N) for systems composed of charge-neutral molecules, such as liquid water. We're currently developing our method to apply to more complex charged systems such as biological proteins and long-chain charged polymers in ionic batteries.
This is a collaborative project with Werner Krauth, and Liang Qin at Ecole normale supérieure and Tony Maggs at ESPCI ParisTech.
This is a collaborative project with Werner Krauth, and Liang Qin at Ecole normale supérieure and Tony Maggs at ESPCI ParisTech.
Layman's description
Long-range electrical interactions are key to understanding a broad range of physical phenomena from protein folding in biological cells to ionic fluids in battery technology. We recently designed a new Markov-chain Monte Carlo algorithm for simulating electrical interactions, which we expect to outperform other modern methods when applied to these electrically charged systems.
Status | Active |
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Effective start/end date | 1/09/17 → 31/08/27 |
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Explore the research topics touched on by this project. These labels are generated based on the underlying awards/grants. Together they form a unique fingerprint.
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Adventures in electrolytes: from nonergodicity in emergent ones to rejection-free Monte Carlo in real ones
Michael Faulkner (Participant)
16 Dec 2019Activity: Participating in or organising an event types › Invited talk
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Adventures in electrolytes: from nonergodicity in emergent ones to rejection-free Monte Carlo in real ones
Michael Faulkner (Participant)
13 Dec 2019Activity: Participating in or organising an event types › Invited talk
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Invited talk
Michael Faulkner (Participant)
27 Apr 2018Activity: Participating in or organising an event types › Invited talk