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Register a new userConnecting diffusion and dynamical heterogeneities in actively deformed amorphous systems
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Authors
Kirsten Martens
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We present an extensive numerical study of dynamical heterogeneities and their influence on diffusion in an athermal mesoscopic model for actively deformed amorphous solids. At low strain rates the stress dynamics are governed by cooperative regions of plastic events. On the basis of scaling arguments as well as an extensive numerical study of an athermal elasto-plastic model, we show that there is a direct link between the self-diffusion coefficient and the size of cooperative regions at low strain rates. Both depend strongly on rate and on system size. A measure of the mean square displacement of passive tracers in deformed amorphous media thus gives information about the microscopic rheology, such as the geometry of the cooperative regions and their scaling with strain rate and system size.
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A two-dimensional bidisperse granular fluid is shown to exhibit pronounced long-ranged dynamical heterogeneities as dynamical arrest is approached. Here we focus on the most direct approach to study these heterogeneities: we identify clusters of slow particles and determine their size, $N_c$, and their radius of gyration, $R_G$. We show that $N_cpropto R_G^{d_f}$, providing direct evidence that the most immobile particles arrange in fractal objects with a fractal dimension, $d_f$, that is observed to increase with packing fraction $phi$. The cluster size distribution obeys scaling, approaching an algebraic decay in the limit of structural arrest, i.e., $phitophi_c$. Alternatively, dynamical heterogeneities are analyzed via the four-point structure factor $S_4(q,t)$ and the dynamical susceptibility $chi_4(t)$. $S_4(q,t)$ is shown to obey scaling in the full range of packing fractions, $0.6leqphileq 0.805$, and to become increasingly long-ranged as $phitophi_c$. Finite size scaling of $chi_4(t)$ provides a consistency check for the previously analyzed divergences of $chi_4(t)propto (phi-phi_c)^{-gamma_{chi}}$ and the correlation length $xipropto (phi-phi_c)^{-gamma_{xi}}$. We check the robustness of our results with respect to our definition of mobility. The divergences and the scaling for $phitophi_c$ suggest a non-equilibrium glass transition which seems qualitatively independent of the coefficient of restitution.
Electrostatics plays a key role in biomolecular assembly. Oppositely charged biomolecules, for instance, can co-assembled into functional units, such as DNA and histone proteins into nucleosomes and actin-binding protein complexes into cytoskeleton components, at appropriate ionic conditions. These cationic-anionic co-assemblies often have surface charge heterogeneities that result from the delicate balance between electrostatics and packing constraints. Despite their importance, the precise role of surface charge heterogeneities in the organization of cationic-anionic co-assemblies is not well understood. We show here that co-assemblies with charge heterogeneities strongly interact through polarization of the domains. We find that this leads to symmetry breaking, which is important for functional capabilities, and structural changes, which is crucial in the organization of co-assemblies. We determine the range and strength of the attraction as a function of the competition between the steric and hydrophobic constraints and electrostatic interactions.
Helical amorphous nanosprings have attracted particular interest due to their special mechanical properties. In this work we present a simple model, within the framework of the Kirchhoff rod model, for investigating the structural properties of nanosprings having asymmetric cross section. We have derived expressions that can be used to obtain the Youngs modulus and Poissons ratio of the nanospring material composite. We also address the importance of the presence of a catalyst in the growth process of amorphous nanosprings in terms of the stability of helical rods.
Using micro-Raman spectroscopy and scanning tunneling microscopy, we study the relationship between structural distortion and electrical hole doping of graphene on a silicon dioxide substrate. The observed upshift of the Raman G band represents charge doping and not compressive strain. Two independent factors control the doping: (1) the degree of graphene coupling to the substrate, and (2) exposure to oxygen and moisture. Thermal annealing induces a pronounced structural distortion due to close coupling to SiO2 and activates the ability of diatomic oxygen to accept charge from graphene. Gas flow experiments show that dry oxygen reversibly dopes graphene; doping becomes stronger and more irreversible in the presence of moisture and over long periods of time. We propose that oxygen molecular anions are stabilized by water solvation and electrostatic binding to the silicon dioxide surface.
Using direct atomic simulations, the vibration scattering time scales are characterized, and then the nature and the quantitative weight of thermal excitations are investigated in an example system Li2S from its amorphous solid state to its partial-solid partial-liquid and, liquid states. For the amorphous solid state at 300 K, the vibration scattering time ranges a few femtoseconds to several picoseconds. As a result, both the progagons and diffusons are the main heat carriers and contribute largely to the total thermal conductivity. The enhancement of scattering among vibrations and between vibrations and free ions flow due to the increase of temperature, will lead to a large reduction of the scattering time scale and the acoustic vibrational thermal conductivity, i.e., 0.8 W/mK at 300 K to 0.56 W/mK in the partial solid partial liquid Li2S at 700 K. In this latter state, the thermal conductivity contributed by convection increases to the half of the total, as a result of the usually neglected cross-correlation between the virial term and the free ions flow. The vibrational scattering time can be as large as ~ 1.5 picoseconds yet, and the vibrational conductivity is reduced to a still significant 0.42 W/mK highlighting the unexpected role of acoustic transverse and longitudinal vibrations in liquid Li2S at 1100 K. At this same temperature, the convection heat transfer takes overreaching 0.63 W/mK. Our study provides a fundamental understanding of the thermal excitations at play in amorphous materials from solid to liquid.
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