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Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…
A machine learning approach is presented to accelerate the computation of block polymer morphology evolution for large domains over long timescales. The strategy exploits the separation of characteristic times between coarse-grained…
Active processes in living systems generate nonequilibrium forces that deform embedded passive macromolecules. To understand how such dynamics influence polymer conformation, we study a flexible passive chain in an active nematic fluid.…
Continuous pseudo-labeling (PL) algorithms such as slimIPL have recently emerged as a powerful strategy for semi-supervised learning in speech recognition. In contrast with earlier strategies that alternated between training a model and…
Although polymerization and curing reactions govern the performance of advanced materials, their simulation remains challenging owing to the need for accurate, transferable potentials and rarity of chemical events. Conventional reactive…
High-dimensional latent representations learned by neural network classifiers are notoriously hard to interpret. Especially in medical applications, model developers and domain experts desire a better understanding of how these latent…
Liquid crystal elastomers (LCEs) are rubber-like solids that incorporate nematic mesogens (stiff rod-like molecules) as a part of their polymer chains. In recent years, isotropic-genesis, polydomain liquid crystal elastomers (I-PLCEs) has…
Solutions of semiflexible polymers confined by repulsive planar walls are studied by density functional theory and Molecular Dynamics simulations, to clarify the competition between the chain alignment favored by the wall and the depletion…
Changes in the dynamics of supported polymer films in comparison to bulk materials involve a complex convolution of effects, such as substrate interactions, roughness and compliance, in addition to film thickness. We consider molecular…
We propose a highly coarse-grained simulation model for crystalline polymer solids with crystalline lamellar structures. The mechanical properties of a crystalline polymer solid are mainly determined by the crystalline lamellar structures.…
Elastic properties and internal states of isotropic sphere packings are studied by numerical simulations. Several numerical protocols to assemble dense configurations are compared. One, which imitates experiments with lubricated contacts,…
We model the flow behaviour of dense melts of flexible and semiflexible ring polymers in the presence of walls using a hybrid multiscale approach. Specifically, we perform molecular dynamics simulations and apply the Irving-Kirkwood formula…
Computational materials science increasingly benefits from data management, automation, and algorithm-based decision-making for the simulation of material properties and behavior. Experimental materials science also changes rapidly by…
Most vision-language systems are static observers: they describe pixels, do not act, and cannot safely improve under shift. This passivity limits generalizable, physically grounded visual intelligence. Learning through action, not static…
Photopolymerization processes are exploited in light exposure-based 3D printing technologies, where either a focused laser beam or a patterned light sheet allows layers of a UV curable, liquid pre-polymer to be solidified. Here we focus on…
We study the dynamics of the phase behavior of a polymer blend in the presence of shear flow. By adopting a two fluid picture and using a generalization of the concept of material derivative, we construct kinetic equations that describe the…
Partial-label learning (PLL) is a typical weakly supervised learning problem, where each training instance is equipped with a set of candidate labels among which only one is the true label. Most existing methods elaborately designed…
Continuum-scale material deformation models, such as crystal plasticity, can significantly enhance their predictive accuracy by incorporating input from lower-scale (i.e., mesoscale) models. The procedure to generate and extract the…
This paper presents a combined numerical-theoretical study of the macroscopic behavior and local field distributions in a special class of two-dimensional periodic composites with viscoplastic phases. The emphasis is on strongly nonlinear…
This research paper comprehensively explores the effects of molecular weight and chain architecture on the interfacial and thermodynamic properties of cyclic and linear polymer blends. Utilizing the Kremer-Grest bead-spring model, the study…