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Small mechanical forces play important functional roles in many crucial cellular processes, including in the dynamical behavior of the cytoskeleton and in the regulation of osmotic pressure through membrane-bound proteins. Molecular…
In recent years there has been renewed interest in the behavior of dislocations in crystals that exhibit strong atomic scale disorder, as typical of compositionally complex single phase alloys. The behavior of dislocations in such crystals…
Recent single-molecule force measurements on single-domain proteins have highlighted a three-state folding mechanism where a stabilized intermediate state (I) is observed on the folding trajectory between the stretched state and the native…
In this study, we introduce a novel stretch-based gradient-enhanced damage (GED) model that allows the fracture to localize and also captures the development of a physically diffuse damage zone. This capability contrasts with the paradigm…
Spider silk is a remarkable biomaterial with exceptional stiffness, strength, and toughness stemming from a unique microstructure. While recent studies show that silk fibers exhibit plasticity, hysteresis, and recovery under cyclic loading,…
The diffusion of molecules (penetrants) of variable size, shape, and chemistry through dense crosslinked polymer networks is a fundamental scientific problem that is broadly relevant in materials, polymer, physical and biological chemistry.…
The mechanical performance of reinforced composites is strongly influenced at different scales by the stress transferred at the matrix-fibre interfaces and at any surface where material discontinuity occurs. In particular, the mechanical…
The mechanical resistance of a polyethylene strand subject to tension and the way its properties are affected by the presence of a knot is studied using first-principles molecular dynamics calculations. The distribution of strain energy for…
Progressive damage, which eventually leads to failure, is ubiquitous in biological and synthetic polymers. The simplest case to consider is that of elastomeric materials, which can undergo large reversible deformations with negligible rate…
In spite of decades of research, much remains to be discovered about folding: the detailed structure of the initial (unfolded) state, vestigial folding instructions remaining only in the unfolded state, the interaction of the molecule with…
Molecular dynamics simulations were performed for a polymer melt. In quiescent states, the inter-chain interaction energy supported by each particle takes relatively large values persistently for long times if the particle is close to an…
Heterogeneity in biological molecules, resulting in molecule-to-molecule variations in their dynamics and function, is an emerging theme. To elucidate the consequences of heterogeneous behavior at the single molecule level, we propose an…
A new gradient-based formulation for predicting fracture in elastic-plastic solids is presented. Damage is captured by means of a phase field model that considers both the elastic and plastic works as driving forces for fracture. Material…
A system of partial differential equations (PDEs) is derived to compute the full-field stress from an observed kinematic field when the flow rule governing the plastic deformation is unknown. These equations generalize previously proposed…
The most important characteristics of the fragmentation of heterogeneous solids is that the mass (size) distribution of pieces is described by a power law functional form. The exponent of the distribution displays a high degree of…
Shell structures are generally modeled based on kinematic hypotheses, where some of the parameters are preferentially evaluated in a phenomenological manner. In this article, asymptotic analysis against the underlying three-dimensional…
In nanoparticulate phase-separating electrodes, phase separation inside the particles can be hindered during their charge/discharge cycles even when a thermodynamic driving force for phase separation exists. In such cases, particles may…
By means of extensive replica-exchange simulations of generic coarse-grained models for helical polymers, we systematically investigate the structural transitions into all possible helical phases for flexible and semiflexible elastic…
In processes such as embryo shaping, wound healing, and malignant cell invasion, epithelial cells transition between dispersed phases, where the cells move independently, and condensed phases, where they aggregate and deform to close gaps,…
This paper concerns with finite element approximations of a quasi-static poroelasticity model in displacement-pressure formulation which describes the dynamics of poro-elastic materials under an applied mechanical force on the boundary. To…