Related papers: Computational Study of Mechanochemical Activation …
In this paper, the pore network model to investigate the reaction-diffusion process in the hierarchically structured porous catalyst particle is extended to consider the phenomenon of deactivation by coking. In this framework, the…
Mitochondrial networks exhibit a variety of complex behaviors, including coordinated cell-wide oscillations of energy states as well as a phase transition (depolarization) in response to oxidative stress. Since functional and structural…
We present a new apparatus that probes simultaneously the macroscopic mechanical response and the microscopic motion in polymer networks under uni-axial strain. The setup leverages photon correlation imaging, a space- and time-resolved…
We investigate the efficiency of gelation and network formation in telechelic star polymer melt, where the tips of polymer arms are dipoles while rest of the monomers are uncharged. Our work is motivated by the experimental observations…
Here, we examine the influence of surface chemical reactivity toward ambient gases on the performance of nanodevices based on two-dimensional materials "beyond graphene" and novel topological phases of matter. While surface oxidation in…
Molecular building blocks interacting at the nanoscale organize spontaneously into stable mono- layers that display intriguing long-range ordering motifs on the surface of atomic substrates. The patterning process, if appropriately…
Network glasses are the physical prototype for many self-organized systems, ranging from proteins to computer science. Conventional theories of gases, liquids, and crystals do not account for the strongly material-selective character of the…
Stochastic geometry provides a powerful framework for modelling complex random structures, with applications in physics, materials science, biology, and other fields. The three-dimensional microstructure of polycrystalline materials is…
The expressive power of artificial neural networks crucially depends on the nonlinearity of their activation functions. Though a wide variety of nonlinear activation functions have been proposed for use in artificial neural networks, a…
Living cells establish long-range orientational order through collective alignment, giving rise to topological defects whose functional relevance is increasingly recognized in tissue organization and morphogenesis. Engineered topographical…
Oriented block copolymers exhibit a buckling instability when submitted to a tensile test perpendicular to the lamellae direction. In this paper we study this behavior using a coarse grained molecular dynamics simulation approach. Coarse…
Capturing the dynamics of active particles, i.e., small self-propelled agents that both deform and are deformed by a fluid in which they move is a formidable problem as it requires coupling fine scale hydrodynamics with large scale…
Live cells have ambiguous mechanical properties. They were often described as either elastic solids or viscoelastic fluids and have recently been classified as soft glassy materials characterized by weak power-law rheology. Nonlinear…
A statistical mechanical distance constraint model (DCM) is presented that explicitly accounts for network rigidity among constraints present within a system. Constraints are characterized by local microscopic free energy functions.…
Canonical ensemble molecular dynamics simulations of liquid methanol, modeled using a rigid-body, pair-additive potential, are used to compute static distributions and temporal correlations of tagged molecule potential energies as a means…
Novel organic materials formed from functional molecules are attractive for various nanoelectronic applications because they are environmentally friendly, widely available and inexpensive. Recent advancement in bottom-up fabrication methods…
We present a molecular dynamics study of the influence of knot complexity and molecular mass on glass formation upon cooling in knotted ring polymer melts. We find that cooperative motion, rigidity, and glassy dynamics can be tuned over a…
Autocatalysis, the ability of a chemical system to make more of itself, is a crucial feature in metabolism and is speculated to have played a decisive role in the origin of life. Nevertheless, how autocatalytic systems behave far from…
We have used molecular dynamics to simulate an amorphous glassy polymer with long chains to study deformation mechanism of crazing and associated void statistics. The Van der Waals interactions and the entanglements between chains…
Polymer networks invariably possess topological inhomogeneities in the form of loops and dangling ends. The macroscopic properties of such materials are directly dependent on the local cyclic topology around nodes and chains. Here, a new…