Coarse Grained Computations for a Micellar System

Abstract

We establish, through coarse-grained computation, a connection between traditional, continuum numerical algorithms (initial value problems as well as fixed point algorithms) and atomistic simulations of the Larson model of micelle formation. The procedure hinges on the (expected) evolution of a few slow, coarse-grained mesoscopic observables of the MC simulation, and on (computational) time scale separation between these and the remaining "slaved", fast variables. Short bursts of appropriately initialized atomistic simulation are used to estimate the (coarse-grained, deterministic) local dynamics of the evolution of the observables. These estimates are then in turn used to accelerate the evolution to computational stationarity through traditional continuum algorithms (forward Euler integration, Newton-Raphson fixed point computation). This "equation-free" framework, bypassing the derivation of explicit, closed equations for the observables (e.g. equations of state) may provide a computational bridge between direct atomistic / stochastic simulation and the analysis of its macroscopic, system-level consequences.

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• Coarse Molecular Dynamics of a Peptide Fragment: Free Energy, Kinetics, and Long-Time Dynamics Computations
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Cited by in corpus (4)

• Coarse-Grained Kinetic Computations for Rare Events: Application to Micelle Formation
• Coarse molecular-dynamics analysis of stress-induced structural transitions in crystals
• Coarse Molecular-Dynamics Determination of the Onset of Structural Transitions: Melting of Crystalline Solids
• Adaptive stochastic continuation with a modified lifting procedure applied to complex systems