Abstract
Preserving the correct dynamics at the coarse-grained (CG) level is a pressing problem in the development of systematic CG models in soft matter simulation. Starting from the seminal idea of simple time-scale mapping, there have been many efforts over the years toward establishing a meticulous connection between the CG and fine-grained (FG) dynamics based on fundamental statistical mechanics approaches. One of the most successful attempts in this context has been the development of CG models based on the Mori–Zwanzig (MZ) theory, where the resulting equation of motion has the form of a generalized Langevin equation (GLE) and closely preserves the underlying FG dynamics. In this Review, we describe some of the recent studies in this regard. We focus on the construction and simulation of dynamically consistent systematic CG models based on the GLE, both in the simple Markovian limit and the non-Markovian case. Some recent studies of physical effects of memory are also discussed. The Review is aimed at summarizing recent developments in the field while highlighting the major challenges and possible future directions.
Highlights
The development of methods for dynamically consistent systematic coarse-grained simulations is a relatively new and promising research area in the field of soft matter simulations
In order to recover quantitatively reliable information on the dynamics of the system as well, they introduced the novel concept of time-scale mapping: They proposed to identify the time scale in the asymptotic long-time regime of the CG molecular dynamics (MD) simulation with the corresponding experimental time scale by comparing the predicted melt viscosity with its experimental counterpart.[6,8]
We focus on studies which employ generalized Langevin equation (GLE) to analyze and/or simulate physicochemical systems based on the underlying FG dynamics
Summary
The development of methods for dynamically consistent systematic coarse-grained simulations is a relatively new and promising research area in the field of soft matter simulations. Since the MZ formalism is a purely linear theory, any nonlinear contributions to the associated potential of mean force (PMF) or any nonlinear friction terms will be absorbed in the distribution of the random forces and a renormalized memory kernel This structure is difficult to reconcile with standard philosophies of coarse-graining, where a clear distinction is typically made between external driving forces, conservative interactions that determine the stationary distribution of the variables at thermodynamic equilibrium (the Boltzmann distribution), and dissipative forces that determine the dynamics and the entropy production in nonequilibrium.[25,26] Making such distinctions helps to devise coarse-grained models that are thermodynamically consistent by construction, and are clearly desirable.
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
