Abstract
We develop a multiscale hybrid scheme for simulations of soft condensed matter systems, which allows one to treat the system at the particle level in selected regions of space, and at the continuum level elsewhere. It is derived systematically from an underlying particle-based model by field theoretic methods. Particles in different representation regions can switch representations on the fly, controlled by a spatially varying tuning function. As a test case, the hybrid scheme is applied to simulate colloid–polymer composites with high resolution regions close to the colloids. The hybrid simulations are significantly faster than reference simulations of a pure particle-based model, and the results are in good agreement.
Highlights
Multiscale modeling is one of the central challenges in many areas of materials science [1,2,3]
We propose a method to generate adaptive resolution schemes that link particle and continuum representations of the same complex fluid in a formally exact manner
The scheme has been tested at the example of a nanocolloid-polymer composite and verified by comparing results from hybrid simulations to results from pure particle simulations
Summary
Multiscale modeling is one of the central challenges in many areas of materials science [1,2,3]. Theoretical descriptions must account for the microscopic structure close to these defects as well as the larger scale structure of the “bulk” medium surrounding the defects [4] To study such systems, multiscale modeling approaches have been developed and pursued for several decades, which employ a hierarchy of models to describe the material properties at different coarse graining levels [5]. The adaptive scheme is suitable for systems with small regions requiring detailed investigation, while the remaining large part only needs a computationally cheaper coarse-grained description. Apart from proposals for simple liquids [19,20,21], the present authors are not aware of a general scheme for complex fluids that would allow one to treat different regions of space at either particle or continuum level in an adaptive resolution sense. Together with existing adaptive particle-particle and continuum-continuum coupling schemes, our method could potentially pave the way to integrated multiscale treatments of complex fluids from the atomistic to the macroscopic scale
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