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Register a new userPredictors of cavitation in glassy polymers under tensile strain: a coarse grained molecular dynamics investigation
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The nucleation of cavities in a homogenous polymer under tensile strain is investigated in a coarse-grained molecular dynamics simulation. In order to establish a causal relation between local microstructure and the onset of cavitation, a detailed analysis of some local properties is presented. In contrast to common assumptions, the nucleation of a cavity is neither correlated to a local loss of density nor, to the stress at the atomic scale and nor to the chain ends density in the undeformed state. Instead, a cavity in glassy polymers nucleates in regions that display a low bulk elastic modulus. This criterion allows one to predict the cavity position before the cavitation occurs. Even if the localization of a cavity is not directly predictable from the initial configuration, the elastically weak zones identified in the initial state emerge as favorite spots for cavity formation.
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A coarse-grained model is developed to allow large-scale molecular dynamics (MD) simulations of a branched polyetherimide derived from two backbone monomers [4,4-bisphenol A dianhydride (BPADA) and m-phenylenediamine (MPD)], a chain terminator [phthalic anhydride (PA)], and a branching agent [tris[4-(4-aminophenoxy)phenyl] ethane (TAPE)]. An atomistic model is first built for the branched polyetherimide. A systematic protocol based on chemistry-informed grouping of atoms, derivation of bond and angle interactions by direct Boltzmann inversion, and parameterization of nonbonded interactions by potential of mean force (PMF) calculations via gas-phase MD simulations of atomic group pairs, is used to construct the coarse-grained model. A six-pair geometry, with one atomic group at the center and six replicates of the other atomic group placed surrounding the central group in a NaCl structure, has been demonstrated to significantly speed up the PMF calculations and partially capture the many-body aspect of the PMFs. Furthermore, we propose a correction term to the PMFs that can make the resulting coarse-grained model transferable temperature-wise, by enabling the model to capture the thermal expansion property of the polymer. The coarse-grained model has been applied to explore the mechanical, structural, and rheological properties of the branched polyetherimide.
New forms of carbon-based materials have received great attention, and the developed materials have found many applications in nanotechnology. Interesting novel carbon structures include the carbon peapods, which are comprised of fullerenes encapsulated within carbon nanotubes. Peapod-like nanostructures have been successfully synthesized, and have been used in optical modulation devices, transistors, solar cells, and in other devices. However, the mechanical properties of these structures are not completely elucidated. In this work, we investigated, using fully atomistic molecular dynamics simulations, the deformation of carbon peapods under high-strain rate conditions, which are achieved by shooting the peapods at ultrasonic velocities against a rigid substrate. Our results show that carbon peapods experience large deformation at impact, and undergo multiple fracture pathways, depending primarily on the relative orientation between the peapod and the substrate, and the impact velocity. Observed outcomes include fullerene ejection, carbon nanotube fracture, fullerene, and nanotube coalescence, as well as the formation of amorphous carbon structures.
Monolayer WTe2 attracts rapidly growing interests for its large-gap quantum spin Hall effect,which enables promising apllications in flexible logic devices. Due to one-dimensional W-W chains,1T-WTe2 exhibits unique anisotropic structure and promising properties, which can be modified by simply applying strains. Based on the first-principles simulations, we show that phonon branch undergoes soft down to negative frequency at special q points under different critical strains, i.e., epsilon_a = 11.55 percent along a-axis (with W-W chains) direction, epsilon_b = 7.0 percent along b-axis direction and epsilon_ab = 8.44 percent along biaxial direction. Before each critical strain, the Raman-shift of A1_g, A3_g, and A4_g modes, corresponding to the main peaks in Raman spectra of 1T-WTe2 , shows anisotropic response to uniaxial strain but most sensitive to biaxial strain. Interestingly, we find that the frequency shift of A3_g mode show parabolic characters of strained 1T-WTe2, then we split it into two parts and it shows a Raman-shift transition at about 5 percent strains. While for the A1_g and A4_g modes,the frequencies change linearly. Through careful structure and vibration analysis, we try to explain these Raman irregularity in strained 1T-WTe2.
A Particle Tracking Velocimetry experiment has been performed in a turbulent flow at intermediate Reynolds number. We present experimentally obtained stretching rates for particle pairs in the inertial range. When compensated by a characteristic time scale for coarse-grained strain we observe constant stretching. This indicates that the process of material line stretching taking place in the viscous subrange has its counterpart in the inertial subrange. We investigate both forwards and backwards dispersion. We find a faster backwards stretching and relate it to the problem of relative dispersion and its time asymmetry.
Molecular dynamics simulations on tensile deformation of initially defect free single crystal copper nanowire oriented in <001>{100} has been carried out at 10 K under adiabatic and isothermal loading conditions. The tensile behaviour was characterized by sharp rise in stress in elastic regime followed by sudden drop at the point of dislocation nucleation. The important finding is that the variation in dislocation density is correlated with the observed stress-strain response. Several interesting micro- structural features were observed during tensile deformation such as slip, phase transformation and pentagonal structure in necking region affecting the plastic deformation behaviour of single crystal copper nanowire.
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