Skin's effectiveness as a barrier to permeation of water and other chemicals rests almost
entirely in the outermost layer of the epidermis, the stratum corneum (SC), which consists of …

Polymer-based nanocomposites have been one of the most spotlighted multifunctional
condensed materials with the rapidly growing advancement of nanotechnology. Owing to …

The bottom-up prediction of the properties of polymeric materials based on molecular
dynamics simulation is a major challenge in soft matter physics. Coarse-grained (CG) …

By eliminating unnecessary degrees of freedom, coarse-grained (CG) models tremendously
facilitate numerical calculations and theoretical analyses of complex phenomena. However …

Graphene-reinforced conjugated polymer (CP) nanocomposites are attractive for flexible
and electronic devices, but their mechanical properties have been less explored at a …

For the simulations of polymer systems, coarse-grained (CG) models are often developed to
tackle the length and time scale limitations that are not feasible by all-atom molecular …

Despite the high fidelity of bottom-up coarse-grained (CG) approaches to recapitulate the
structural correlations in atomistic simulations, the general use of bottom-up CG methods is …

This work presents a framework governing the development of an efficient, accurate, and
transferable coarse-grained (CG) model of a polyether material. The framework combines …

Coarse-grained models include only the most important degrees of freedom to match certain
target properties and thus reduce the computational costs. The dynamics of these models is …

Bottom-up coarse-graining methods provide systematic tools for creating simplified models
of molecular systems. However, coarse-grained (CG) models produced with such methods …