By averaging over atomic details, coarse-grained (CG) models provide profound
computational and conceptual advantages for studying soft materials. In particular, bottom …

This paper describes and provides Z1+, the successor of the Z-and Z1-codes for topological
analyses of mono-and polydisperse entangled linear polymeric systems, in the presence or …

Machine learning (ML) is having an increasing impact on the physical sciences,
engineering, and technology and its integration into molecular simulation frameworks holds …

Natural rubber (NR) with excellent mechanical properties, mainly attributed to its strain-
induced crystallization (SIC), has garnered significant scientific and technological interest …

Fundamental understanding of the structure and assembly of nanoscale building blocks is
crucial for the development of novel biomaterials with defined architectures and function …

In polymer physics, the concept of entanglement refers to the topological constraints
between long polymer chains that are closely packed together. Both theory and …

In this work, we develop and validate coarse-grained (CG) models for simulating the intrinsic
thermophysical properties of polyvinyl chloride (PVC) and dehydrochlorinated PVC …

Polymer nanocomposites (PNCs), which exhibit excellent mechanical properties through the
incorporation of fillers into polymers, have been extensively studied to achieve enhanced …

The interaction between macromolecular chains and phospholipid membranes in aqueous
solution was investigated using dissipative particle dynamics simulations. Two cases were …

We study the grain-size effect on mechanical behaviors of polycrystalline ice at nanoscale
through large-scale molecular dynamics simulations, enabled by an accurate and efficient …