Related papers: Star polymers as unit cells for coarse-graining cr…
Coarse-graining is a powerful tool for extending the reach of dynamic models of proteins and other biological macromolecules. Topological coarse-graining, in which biomolecules or sets thereof are represented via graph structures, is a…
Dense granular materials and other particle aggregates transmit stress in a manner that belies their microstructural disorder. A subset of the particle contact network is strikingly coherent, wherein contacts are aligned nearly linearly and…
We design, fabricate and test heterogeneous architected polycrystals, composed of hard plastomers and soft elastomers, which thus show outstanding mechanical resilience and energy dissipation simultaneously. Grain boundaries that separate…
Coarse-graining has become an area of tremendous importance within many different research fields. For molecular simulation, coarse-graining bears the promise of finding simplified models such that long-time simulations of large-scale…
In this contribution, cylindrical samples consisting of monodisperse soft (rubber) and stiff (glass) particles are pre-stressed under uniaxial compression. Acoustic P-waves at ultrasound frequencies are superimposed into prepared samples…
We analyze the impact of a porous medium (structural disorder) on the scaling of the partition function of a star polymer immersed in a good solvent. We show that corresponding scaling exponents change if the disorder is…
We analyze the effective triplet interactions between the centers of star polymers in a good solvent. Using an analytical short distance expansion inspired by scaling theory, we deduce that the triplet part of the three-star force is…
In this work, we consider a semi-dilute solution of identical star-polymers, made of attached flexible long polymer chains of the same polymerization degree N. We first compute the effective pair-potential between star-polymers. Such a…
Many real-world networks display a natural bipartite structure, while analyzing or visualizing large bipartite networks is one of the most challenges. As a result, it is necessary to reduce the complexity of large bipartite systems and…
We study two cross-linked polymer systems in the strong stretching regime. The first consists of two polymers sharing one endpoint, with the other two endpoints coupled by a harmonic potential. Within the weakly bending approximation, we…
Tracer-diffusion of small molecules through dense systems of chain polymers is studied within an athermal lattice model, where hard core interactions are taken into account by means of the site exclusion principle. An approximate mapping of…
Polymer micro- and nano-fibers, made of organic light-emitting materials with optical gain, show interesting lasing properties. Fibers with diameters from few tens of nm to few microns can be fabricated by electrospinning, a method based on…
Vitrimers are polymer networks that can undergo bond exchange reactions. They dynamically rearrange their structures while maintaining their overall integrity, thus resulting in unique properties such as self-healing, reprocessability,…
Deep networks are nowadays becoming popular in many computer vision and pattern recognition tasks. Among these networks, deep kernels are particularly interesting and effective, however, their computational complexity is a major issue…
Grouping the nodes of a graph into clusters is a standard technique for studying networks. We study a problem where we are given a directed network and are asked to partition the graph into a sequence of coherent groups. We assume that…
We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered…
Networks can be highly complex systems with numerous interconnected components and interactions. Granular computing offers a framework to manage this complexity by decomposing networks into smaller, more manageable components, or granules.…
Proteins are an important class of biomolecules that serve as essential building blocks of the cells. Their three-dimensional structures are responsible for their functions. In this thesis we have investigated the protein structures using a…
A remarkable feature of static granular matter is the distribution of force along intricate networks. Even regular inter-particle contact networks produce wildly inhomogeneous force networks where certain "chains" of particles carry forces…
Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution. However, a coarse graining model must be formulated such that the conclusions we draw from it…