相关论文: Timescale bridging in atomistic simulations of epo…
We study the viscoelastic response of amorphous polymers using theory and simulations. By accounting for internal stresses and considering instantaneous normal modes (INMs) within athermal non-affine theory, we make parameter-free…
Glassy polymers are central to engineering applications, yet their viscoelastic response over broad frequency and temperature ranges remains difficult to characterize. We extend non-affine deformation theory by incorporating a…
Viscosity, a fundamental transport and rheological property of liquids, quantifies the resistance to relative motion between molecular layers and plays a critical role in understanding material behavior. Conventional methods, such as the…
We present a novel thermodynamically guided, low-noise, time-scale bridging, and pertinently efficient strategy for the dynamic simulation of microscopic models for complex fluids. The systematic coarse-graining method is exemplified for…
Using molecular simulations and theory, we develop an explicit mapping of the contribution of molecular relaxation modes in glassy thermosets to the shear modulus, where the relaxations were tuned by altering the polarity of side groups.…
We present a mathematical description of amorphous solid deformation and plasticity by extending the concept of instantaneous normal modes (INMs) to deformed systems, which allows us to retain the effect of strain on the vibrational density…
In nonlinear dynamical systems with highly nonorthogonal linear eigenvectors, linear non-modal analysis is more useful than normal mode analysis in predicting turbulent properties. However, the non-trivial time evolution of non-modal…
In this paper, the mechanical behavior of multilayered small-scale beams in nonisothermal environment is investigated. Scale phenomena are modeled by means of the mathematically well-posed and experimentally consistent stress-driven…
Elastic models of the glass transition relate the relaxation dynamics and the elastic properties of structural glasses. They are based on the assumption that the relaxation dynamics occurs through activated events in the energy landscape…
We present a multiscale modeling approach that integrates molecular dynamics simulations, machine learning, and the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to investigate the glass transition dynamics of polymer…
An atomic-scale theory of the viscoelastic response of metallic glasses is derived from first principles, using a Zwanzig-Caldeira-Leggett system-bath Hamiltonian as a starting point within the framework of nonaffine linear response to…
We perform molecular dynamic (MD) simulations of frictional non-thermal particles driven by an externally applied shear stress. After the system jams following a transient flow, we probe its mechanical response in order to clarify whether…
Glasses are out-of-equilibrium systems aging under the crystallization threat. During ordinary glass formation, the atomic diffusion slows down rendering its experimental investigation impractically long, to the extent that a timescale…
Hierarchical dynamics in glass-forming systems span multiple timescales, from fast vibrations to slow structural rearrangements, appearing in both supercooled fluids and glassy states. Understanding how these diverse processes interact…
We show that non-entangled polymers display an elastic-like behaviour at a macroscopic scale (probed at some 0.100 mm thickness) up to at least hundred degrees above the glass transition temperature. This observation, found under…
Synthetic nanoscale complexes capable of mechanical movement are often studied theoretically using discrete-state models that involve instantaneous transitions between metastable states. A number of general results have been derived within…
We propose a dynamical theory of low-temperature shear deformation in amorphous solids. Our analysis is based on molecular-dynamics simulations of a two-dimensional, two-component noncrystalline system. These numerical simulations reveal…
Accurately measuring liquid dynamic viscosity across a wide range of shear rates, from the linear-response to shear-thinning regimes, presents significant experimental challenges due to limitations in resolving high shear rates and…
The elastic response of a two-dimensional amorphous solid to induced local shear transformations, which mimic the elementary plastic events occurring in deformed glasses, is investigated via Molecular Dynamics simulations. We show that for…
Characterizing the glass state remains elusive since its distinction from a liquid state is not obvious. Glasses are liquids whose viscosity has increased so much that they cannot flow. Accordingly there have been many attempts to define a…