Molecular dynamics simulations have been performed to study the effects of cross-link density and distribution on network topology, dynamic structural properties, tensile mechanical viscoelastic properties chemically cross-linked polymers. Simulation results show that introduction cross-links slows chain down thus leads a slight increase in glass transition temperature. Improving dispersion state is found be essentially equivalent increasing effective density, as reflected topological...

By tuning the polymer–filler interaction, filler size and loading, we use a coarse-grained model-based molecular dynamics simulation to study interfacial structural (the orientations at bond, segment chain length scales, conformation), dynamic stress–strain properties. Simulated results indicate that region is composed of partial segments different polymer chains, which consistent with experimental presented by Chen et al. (Macromolecules, 2010, 43, 1076). Moreover, it found within one...

Abstract Among all carbon nanostructured materials, helical nanosprings or nanocoils have attracted particular interest as a result of their special mechanical behavior. Here, are used to adjust the viscoelasticity and reduce resulting hysteresis loss (HL) elastomeric polymer materials. Two types nanospring‐filled elastomer composites constructed follows: system I is obtained by directly blending chains with nanosprings; II composed self‐assembly tri‐block structure such...

Through coarse-grained molecular dynamics simulations, we have studied the effects of grafting density (Σ) and grafted chain length (Lg) on structural, mechanical visco-elastic properties end-grafted nanoparticles (NPs) filled polymer nanocomposites (PNCs). It is found that increasing both enhance brush/matrix interface thickness improve dispersion NPs, but there seems to exist an optimum density, above which NPs tend aggregate. The uniaxial stress–strain behavior PNCs also examined, showing...

By focusing on the grafted nanoparticles (NPs) embedded in polymer melts, a detailed coarse-grained molecular dynamics simulation is adopted to investigate effects of grafting density, length matrix and chains dispersion NPs. We have employed visualization snapshots, radial distribution functions (RDFs), interaction energy between NPs, number neighbor conformation brush clearly analyze state Our simulated results generally indicate that NPs controlled by both excluded volume interface...

By employing united atom molecular dynamics simulation, we have investigated the effects of polymer–graphene interaction volume fraction graphene thermodynamics polymer matrix (rubbery versus glassy), interfacial in case same dispersion state, shape nanoparticles (NPs) such as CNT and at loading on toughening efficiency nanocomposites. beginning with pure polymer, observe that a plateau stress occurs long chain length because entangled chains fibrils cannot become broken. We find work needed...

This simulation work for the first time establishes correlation between micro-structural evolution and strain-induced non-linear behavior of polymer nanocomposites, sheds some light on how to reduce “Payne effect”.

To fully understand the polymer-filler interfacial interaction mechanism, we use a coarse-grained molecular dynamics simulation to mainly investigate dynamic properties by tuning interaction, temperature, chain length, volume fraction of filler, and size shape filler. The polymer beads around filler exhibit an obvious layering behavior gradient is observed for systems filled with three kinds fillers (spherical, rod-like sheet-like). By analyzing in first adsorbed layer, find that mobility...

Coarse-grained molecular dynamics simulations are performed to investigate the dispersion behavior and underlying mechanism of polymer-grafted nanorods (NRs) in a polymer matrix. The influences grafting density, grafted chain length, miscibility between chains matrix systematically analyzed. simulation results indicate that state NRs is determined primarily by excluded volume effect interface chains. It found increasing density and/or length induces conformational transition from mushroom...

An understanding of the structure–property relationship in polymer/nanorod (NR) nanocomposites is fundamental importance designing and fabricating polymer (PNCs) with desired properties. Here, we study structural, mechanical, viscoelastic properties polymer-grafted NR filled PNCs, using coarse-grained molecular dynamics simulation. The mechanical reinforcement efficiency found to be determined by NR/polymer interfacial properties, which are turn modulated grafting density, grafted chain...

A coarse-grained molecular dynamics simulation was used to investigate the stress-strain behavior of nanorod-filled polymer composites. The effects interfacial interaction, aspect ratio fillers, filler functionalization, chemical couplings between and loading on mechanical reinforcement were explored. results indicate that there exists an optimal nanorod volume fraction for elastomer reinforcement. strong polymer-nanorod interaction enhances nanocomposites. Meanwhile, it is found nanorods...

The micromorphology of fillers plays an important role in tribological and mechanical properties polymer matrices. In this work, a TiO2-decorated Ti2C3 (TiO2/Ti3C2) composite particle with unique micro-nano morphology was engineered to improve the thermo-mechanical epoxy resin. TiO2/Ti3C2 were synthesized by hydrothermal growth TiO2 nanodots onto surface accordion-like Ti3C2 microparticles, three different decoration degrees (low, medium, high density) prepared regulating concentration...

ABSTRACT In the field of elastomer nanocomposites (ENCs), computational simulation technique is becoming more and essential, as a result its ability to provide important clear information at molecular level, which always difficult obtain or not accessible through experimental investigations. We focus on summarizing progress achieved in research three critical topics ENCs, namely, (i) dispersion mechanism (particularly polymer-mediated interparticle interaction, “many-body” effect high filler...

To systematically study the effect of functionalized chain groups on polymer nanocomposites, we perform our simulation work in following two ways. In case dilute loading nanoparticles (NPs) with different geometries (spherical, sheet-like, rod-like NPs), adopt coarse-grained molecular dynamics to structural, dynamic and mechanical properties nanocomposites influenced by terminal linear chains. We observe that have more probability be adsorbed onto surface NPs decreasing temperature, weight...

Through coarse-grained molecular dynamics simulation, we have successfully designed the chemically cross-linked (fixed junction) and slide-ring (SR) systems. Firstly, examine dynamic properties such as mean-square displacement, bond, end-to-end autocorrelation functions a function of cross-linking density, consistently pointing out that SR system exhibits much lower mobility compared with fixed junction one at same density. This is further validated by relatively higher glass transition...

We adopted molecular dynamics simulation to study the conductive property of nanorod-filled polymer nanocomposites by focusing on effects interfacial interaction, aspect ratio fillers, external shear field, filler–filler interaction and temperature.

Tailoring the mechanical properties of IPNs composed flexible and stiff networks by MD simulations.

Through coarse-grained molecular dynamics simulations, the effects of nanoparticle properties, polymer-nanoparticle interactions, chain crosslinks and temperature on stress-strain behavior mechanical reinforcement polymer nanocomposites (PNCs) are comprehensively investigated. By regulating filler-polymer interaction (miscibility) in a wide range, an optimal dispersion state nanoparticles is found at moderate strength, while properties PNCs improved monotonically with increase...

The structure–property relationship of poly(vinyl chloride) (PVC)/CaCO3 nanocomposites is investigated by all-atom molecular dynamics (MD) simulations. MD simulation results indicate that the dispersity nanofillers, interfacial bonding, and chain mobility are imperative factors to improve mechanical performance nanocomposites, especially toughness. tensile behavior dissipated work PVC/CaCO3 model demonstrate 12 wt % CaCO3 modified with oleate anion dodecylbenzenesulfonate can impart high...

Through coarse-grained molecular dynamics simulation, we aim to uncover the rupture mechanism of polymer–nanorod nanocomposites by characterizing structural and dynamic changes during tension process. We find that strain at failure is corresponding coalescence a single void into larger voids, namely change free volume. And minimum Van der Walls (VDWL) energy reflects maximum mobility polymer chains largest number voids nanocomposites. After failure, stress gradually decreases with strain,...