Related papers: A foundational framework for the mesoscale modelin…
We study the partitioning of cosolute particles in a thin film of a semi-flexible polymer network by a combination of coarse-grained (implicit-solvent) stochastic dynamics simulations and mean-field theory. We focus on a wide range of…
Cytoskeletal gels are prototyped to reproduce the mechanical contraction of the cytoskeleton in-vitro. They are composed of a polymer network (backbone), swollen by the presence of a liquid solvent, and active molecules (molecular motors,…
We demonstrate that hierarchical backmapping strategies incorporating generic blob-based models can equilibrate melts of high-molecular-weight polymers, described with chemically specific, atomistic, models. The central idea behind these…
We propose a theoretical framework for dealing with a transient polymer network undergoing small deformations, based on the rate of breaking and re-forming of network crosslinks and the evolving elastic reference state. In this framework,…
The aim of this work is to efficiently and robustly solve the statistical inverse problem related to the identification of the elastic properties at both macroscopic and mesoscopic scales of heterogeneous anisotropic materials with a…
The theory to reconstruct the atomistic-level chain diffusion from the accelerated dynamics that is measured in mesoscale simulations of the coarse-grained system, is applied here to the dynamics of cis-1,4-Polybutadiene melts where each…
We use machine learning algorithms to detect the crystalline phase in undercooled melts in molecular dynamics simulations. Our classification method is based on local conformation and environmental fingerprints of individual monomers. In…
Understanding how polymer topology influences melt extrudability is critical for advancing material design in extrusion-based additive manufacturing. In this work, we develop a bottom-up, cross-scale modeling framework that integrates…
Tensile creep tests, tensile relaxation tests and a tensile test with a constant rate of strain are performed on injection-molded isotactic polypropylene at room temperature in the vicinity of the yield point. A constitutive model is…
The paper presents a short overview of the theoretical, numerical and experimental works on the critical behavior of a dilute polymer solution of long-flexible polymer chains confined in semi-infinite space restricted by a surface or in a…
This study presents a Eulerian theory to elucidate the molecular kinematics in polymer networks and their connection to continuum deformation, grounded in fundamental statistical physics and thermodynamics. Three key innovations are…
The Rouse model can be regarded as the standard model to describe the dynamics of a short polymer chain under melt conditions. In this contribution, we explicitly check one of the fundamental assumptions of this model, namely that of a…
Liquid crystal networks exploit the coupling between the responsivity of liquid-crystalline mesogens, e.g., to electric fields, and the (visco)elastic properties of a polymer network. Because of this, these materials have been put forward…
Since the invention of polymer networks in the 19th century (e.g., crosslinked natural rubber by Goodyear), it has been a dogma that stiffer networks are less stretchable, a trade-off inherent to the molecular nature of polymer network…
We present a mesoscopic approach to granular crystal dynamics, which comprises a three-dimensional finite-element model and a one-dimensional regularized contact model. The approach investigates the role of vibrational-energy trapping…
Multicomponent gel systems have garnered much interest due to their compelling mechanical properties in the past decade. Yet, some mechanisms associated with multicomponent gels, such as sequential gelation, have been explored primarily in…
We extend our previous study [J. Chem. Phys. 138, 204907 (2013)] to quantify the screening properties of four mesoscale smoothed charge models used in dissipative particle dynamics. Using a combination of the hypernetted chain integral…
A polymer-chain network is a collection of interconnected polymer-chains, made themselves of the repetition of a single pattern called a monomer. Our first main result establishes that, for a class of models for polymer-chain networks, the…
Many real-world complex systems are well represented as multilayer networks; predicting interactions in those systems is one of the most pressing problems in predictive network science. To address this challenge, we introduce two stochastic…
Ladder polymers, known for their rigid, ladder-like structures, exhibit exceptional thermal stability and mechanical strength, positioning them as candidates for advanced applications. However, accurately determining their structure from…