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Abstract Polymer‐clay nanocomposites (PCNs) are commonly applied as multi‐functional structural materials with exceptional thermomechanical properties, while maintaining the characteristics of lightweight and optical clarity. In this study, building upon previously developed coarse‐grained (CG) models for nanoclay and poly (methyl methacrylate) (PMMA), we employ molecular dynamics (MD) simulations to systematically investigate the thermomechanical properties of PCNs when arranged in stacked configurations. Incorporating stacked clay nanofillers into a polymer matrix, we systematically conduct shear and tensile simulations to investigate the influences of variations in weight percentage, system temperature, and nanoclay size on the thermomechanical properties of PCNs at a fundamental level. The weight percentage of nanoclay in nanocomposites proves to have a significant influence on both the shear and Young's modulus (e.g., the addition of 10 Wt% nanoclay leads to an increase of 32.6% in the Young's modulus), with each exhibiting greater mechanical strength in the in‐plane direction compared to the out‐of‐plane direction, and the disparity between these two directions further widens with an increase in the weight percentage of nanoclay. Furthermore, the increase in the size of nanoclay contributes to an overall modulus enhancement in the composite while the growth reaches a saturation point after a certain threshold of about 10 nm. Our simulation results indicate that the overall dynamics of PMMA are suppressed due to the strong interactions between nanoclay and PMMA, where the confinement effect on local segmental dynamics of PMMA decays from the nanoclay‐polymer interface to the polymer matrix. Our findings provide valuable molecular‐level insights into microstructural and dynamical features of PCNs under deformation, emphasizing the pivotal role of clay‐polymer interface in influencing the thermomechanical properties of the composite materials. HighlightsCG modeling is performed to explore the thermomechanical behavior of PCN.Effects of nanoclay weight percentage and size on modulus are studied.Interface leads to nanoconfinement effect onT_gand molecular stiffness.Correlations between molecular stiffness and modulus are identified.Simulations show spatial variation of dynamical heterogeneity. 

Abstract Carbon‐based nanoparticles are widely regarded as promising nanofillers in nanocomposites to pursue advanced properties. To date, there has been a lack of systematic investigation into the structural variations of nanofillers and their influences on dispersion characteristics, as well as the resulting mechanical properties of nanocomposites. In this study, nanodiamond (ND), carbon nanotube (CNT), and graphene (GNP) were selected as the representative zero‐, one‐, and two‐dimensional nanofillers, respectively. A novel functionalization technique utilizing carboxymethyl cellulose (CMC) was employed to disperse nanofillers. The various characterization techniques and experimental results revealed that CMC functionalization was effective in reducing the agglomeration and improving the distribution uniformity of all three nanofillers. Among the three nanofillers, zero‐dimensional ND exhibited the most homogeneous dispersion quality in epoxy nanocomposites. The strongest abrasion resistance was found in ND‐reinforced epoxy nanocomposites, while CNT‐reinforced epoxy nanocomposites exhibited the best tensile properties. HighlightsNanodiamond with a spherical structure had better dispersion characteristics.Cylindrical carbon nanotube and planar graphene tended to agglomerate.Nanodiamond reinforced nanocomposites had better abrasion resistance.Carbon nanotube reinforced nanocomposites had better tensile properties.Carboxymethyl cellulose functionalization was valid for all three nanofillers. 

A modeling-driven materials-by-design framework is provided to explore the multifunctional performance of conjugated polymers (CPs), offering new insights for the design and development of advanced CP-based materials and devices. 

By employing coarse-grained (CG) molecular dynamics (MD) simulations, this study aims to investigate the thermomechanical behaviors of graphene-reinforced conjugated polymer nanocomposites at a fundamental molecular level. 

This study explores the tensile behavior and dynamical heterogeneity of sodium montmorillonite under extreme conditions using molecular dynamics simulations, providing insights to advance the development of clay minerals for engineering applications. 

This study employs all-atomistic (AA) molecular dynamics (MD) simulations to investigate the crystallization and melting behavior of polar and nonpolar polymer chains on monolayers of graphene and graphene oxide (GO). Polyvinyl alcohol (PVA) and polyethylene (PE) are used as representative polar and nonpolar polymers, respectively. A modified order parameter is introduced to quantify the degree of two-dimensional (2D) crystallization of polymer chains. Our results show that PVA and PE chains exhibit significantly different crystallization behavior. PVA chains tend to form a more rounded, denser, and folded-stemmed lamellar structure, while PE chains tend to form an elongated straight pattern. The presence of oxidation groups on the GO substrate reduces the crystallinity of both PVA and PE chains, which is derived from the analysis of modified order parameter. Meanwhile, the crystallization patterns of polymer chains are influenced by the percentage, chemical components, and distribution of the oxidation groups. In addition, our study reveals that 2D crystalized polymer chains exhibit different melting behavior depending on their polarity. PVA chains exhibit a more molecular weight-dependent melting temperature than PE chains, which have a lower melting temperature and are relatively insensitive to molecular weight. These findings highlight the critical role of substrate and chain polarity in the crystallization and melting of polymer chains. Overall, our study provides valuable insights into the design of graphene-based polymer heterostructures and composites with tailored properties. 

The fracture mechanics of cellulose nanocrystal (CNC) thin films are strongly dependent on their alignment direction relative to the loading direction.