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The fracture and severing of polymer chains plays a critical role in the failure of fibrous materials and the regulated turnover of intracellular filaments. Using continuum wormlike chain models, we investigate the fracture of semiflexible…
The motion involved in barrier crossing for protein folding are investigated in terms of the chain dynamics of the polymer backbone, completing the microscopic description of protein folding presented in the previous paper. Local reaction…
This work proposes an investigation of the fracturing behavior of polymer nanocomposites. Towards this end, the study leverages the analysis of a large bulk of fracture tests from the literature with the goal of critically investigating the…
Protein dynamics is a fundamental element to comprehend their biological functions. However, a theoretical picture providing microscopic-detail explanation of its relevant features is still missing. One of the outmost relevant properties…
Through this research, embedded synthetic fracture networks in rock masses are studied. To analysis the fluid flow complexity in fracture networks with respect to the variation of connectivity patterns, two different approaches are…
We present a multi-scale computational framework suitable for designing solid lubricant interfaces fully in silico. The approach is based on stochastic thermodynamics founded on the classical thermally activated two-dimensional…
We use classical molecular dynamics (MD) simulations to investigate the mechanical properties of pre-cracked, nano-porous single layer MoS2 (SLMoS2) and the effect of interactions between cracks and pores. We found that the failure of…
The way tension propagates along a chain is a key to govern many of anomalous dynamics in macromolecular systems. After introducing the weak and the strong force regimes of the tension propagation, we focus on the latter, in which the…
Defects are inevitable during the manufacturing processes of materials. Presence of these defects and their dynamics significantly influence the responses of materials. A thorough understanding of dislocation dynamics of different types of…
Liquid crystalline elastomers (LCE) undergo reversible shape changes in response to stimuli, which may enable a wide range of smart applications, such as soft robot, adhesive systems or implantable medical devices. Here we introduce new…
Simulating percolation and critical phenomena of labelled species inside films composed of single-component linear homogeneous macromolecules using molecular Monte Carlo method in 3 dimensions, we study dependence of these conducting…
This study investigates the mode I intra-laminar fracture and size effect in Discontinuous Fiber Composites (DFCs). Towards this goal, the results of fracture tests on geometrically-scaled Single Edge Notch Tension (SENT) specimens are…
Scanning probe microscopy (SPM) investigations of on-surface chemistry on passivated silicon have only shown in-plane chemical reactions, and studies on bare silicon are limited in facilitating additional reactions…
We study a class of models for brittle fracture: elastic theory models which allow for cracks but not for plastic flow. We show that these models exhibit, at all finite temperatures, a transition to fracture under applied load similar to…
The influence function in peridynamic material models has a large effect on the dynamic behavior of elastic waves and in turn can greatly effect dynamic simulations of fracture propagation and material failure. Typically, the influence…
The packing geometry of macromolecules in complex mesophases is of key importance to self-organization in synthetic and biological soft materials. While approximate or heuristic models rely on often-untested assumptions about how flexible…
Highly stretchable and self-healable supramolecular elastomers are promising materials for future soft electronics, biomimetic systems, and smart textiles, due to their dynamic cross-linking bonds. The dynamic or reversible nature of the…
We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…
This paper presents two main results. The first result indicates that in materials with broadly distributed microscopic heterogeneities, the fracture strength distribution corresponding to the peak load of the material response does not…
Shear cracks propagation is a basic dynamical process that mediates interfacial failure. We develop a general weakly nonlinear elastic theory of shear cracks and show that these experience tensile-mode crack tip deformation, including…