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We study heteroclinic networks in $\mathbb{R}^4$, made of a certain type of simple robust heteroclinic cycle. In simple cycles all the connections are of saddle-sink type in two-dimensional fixed-point spaces. We show that there exist only…
We report a new approach to simulate amorphous networks of covalently bonded materials that leads to excellent radial distribution functions and realistic atomic arrangements. We apply it to generate the first ab initio structures of…
Unconcatenated, unknotted polymer rings in the melt are subject to strong interactions with neighboring chains due to the presence of topological constraints. We study this by computer simulation using the bond-fluctuation algorithm for…
Despite the recent progress on two-dimensional multilayer materials (2DMM) with weak interlayer interactions, the investigation on 2DMM with strong interlayer interactions is far from its sufficiency. Here we report on first-principles…
Every realistic instance of a percolation problem is faced with some degree of polydispersity, e.g., the pore-size distribution of an inhomogeneous medium, the size distribution of filler particles in composite materials, or the vertex…
Complex network theory aims to model and analyze complex systems that consist of multiple and interdependent components. Among all studies on complex networks, topological structure analysis is of the most fundamental importance, as it…
We present results of Monte-Carlo simulations for finite 2D single and bilayer systems. Strong Coulomb correlations lead to arrangement of particles in configurations resembling a crystal lattice. For binary layers, there exists a…
We present a computationally efficient method to calculate the configurational entropy of network-forming materials. The method requires only the atomic coordinates and bonds of a single well-relaxed configuration. This is in contrast to…
We present a molecular simulation study of the structure of linear dendronized polymers. We use excluded volume interactions in the context of a generic coarse-grained molecular model whose geometrical parameters are tuned to represent a…
Biological tissues are complex structures composed of many elements which make light-based tissue diagnostics challenging. Over the past decades, Monte Carlo technique has been used as a fundamental and versatile approach toward modeling…
This paper addresses the question of whether it is possible to generate networks with a given global structure (defined by selected blockmodels, i.e., cohesive, core-periphery, hierarchical and transitivity), considering only different…
The rational assembly of monomers, in principle, enables the design of a specific periodicity of polymeric frameworks, leading to a tailored set of electronic structure properties in these solid-state materials. The further development of…
Analysis of complex networks, particularly material networks such as the carbon skeleton of hydrocarbons generated in hydrocarbon pyrolysis in carbon-rich systems, is essential for effectively describing, modeling, and predicting their…
Numerical simulations of cluster mergers reveal many characteristics of the merging process: shock structure and strength, observational signatures of the dynamical state, effects on the mass determination, turbulence and the evolution of…
We present a study of connectivity percolation in suspensions of hard spherocylinders by means of Monte Carlo simulation and connectedness percolation theory. We focus attention on polydispersity in the length, the diameter and the…
We examine binary mixtures of superparamagnetic colloidal particles confined to a two-dimensional water-air interface both by real-space experiments and Monte-Carlo computer simulations at high coupling strength. In the simulations, the…
Mono- and poly-disperse melts of oligomers (average length 10 monomers) of trans-1,4-polyisoprene are simulated in full atomistic detail. The force-field is developed by means of a mixture of ab initio quantum-chemistry and an automatic…
Driven by growing interest in the sciences, industry, and among the broader public, a large number of empirical studies have been conducted in recent years of the structure of networks ranging from the internet and the world wide web to…
To synthesize diffusion MR measurements from Monte-Carlo simulation using tissue models with sizes comparable to those of scan voxels. Larger regions enable restricting structures to be modeled in greater detail and improve accuracy and…
Simplified silica (Zeosil 1165 MP) and SBR (140k carrying silanol end-groups) nanocomposites have been formulated by mixing of a reduced number of ingredients with respect to industrial applications. The thermo-mechanical history of the…