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We study a two-dimensional binary mixture of patchy colloids in sedimentation-diffusion-equilibrium using Monte Carlo simulation and Wertheim's theory. By tuning the buoyant masses of the colloids we can control the gravity-induced sequence…
We study core-periphery structure in networks using inference methods based on a flexible network model that allows for traditional onion-like cores within cores, but also for hierarchical tree-like structures and more general non-nested…
A computer simulation has to be fast to be helpful, if it is employed to study the behavior of a multicomponent dynamic system. This paper discusses modeling concepts and algorithmic techniques useful for creating such fast simulations.…
We perform large scale three-dimensional molecular dynamics simulations of unlinked and unknotted ring polymers diffusing through a background gel, here a three-dimensional cubic lattice. Taking advantage of this architecture, we propose a…
We present an efficient and exact Monte Carlo algorithm to simulate reversible aggregation of particles with dedicated binding sites. This method introduces a novel data structure of dynamic bond tree to record clusters and sequences of…
Two-dimensional (2D) carbon materials have been intensively investigated because of their distinctive structural framework and electronic behaviors as alternatives in energy conversion and storage applications. This study proposes a novel…
As a granular material is compressed, the particles and forces within the system arrange to form complex heterogeneous structures. Force chains are a prime example and are thought to constrain bulk properties such as mechanical stability…
Observations of protostars are often compared with synthetic observations of models in order to infer the underlying physical properties of the protostars. The majority of these models have a single protostar, attended by a disc and an…
Random sequential adsorption of binary mixtures of extended objects on a two-dimensional triangular lattice is studied numerically by means of Monte Carlo simulations. The depositing objects are formed by self-avoiding random walks on the…
We generalize the rejection-free event-chain Monte Carlo algorithm from many particle systems with pairwise interactions to systems with arbitrary three- or many-particle interactions. We introduce generalized lifting probabilities between…
Networks provide a popular representation of complex data. Often, different types of relational measurements are taken on the same subjects. Such data can be represented as a \textit{multislice network}, a collection of networks on the same…
Using full potential density functional theory calculations we have investigated the structural and electronic properties of graphene and some other graphene-like materials, viz., monolayer of SiC, GeC, BN, AlN, GaN, ZnO, ZnS and ZnSe. We…
An increasing variety of crystal structures has been observed in soft condensed matter over the past two decades, surpassing most expectations for the diversity of arrangements accessible through classical driving forces. Here, we survey…
We investigate wrinkling of two-dimensional random and triangular semiflexible polymer networks under shear. Both types of semiflexible networks exhibit wrinkling above a small critical shear angle, which scales with an exponent of the…
Monte Carlo simulations and dynamical mean-field approximations are performed to study the phase transitions in rock-scissors-paper game on different host networks. These graphs are originated from lattices by introducing quenched and…
Architected materials derive their properties from the geometric arrangement of their internal structural elements. Their designs rely on continuous networks of members to control the global mechanical behavior of the bulk. Here, we…
The polymer dynamics of homogeneous C$_{60}$-polystyrene mixtures in the molten state are studied via molecular simulations using two interconnected levels of representation for polystyrene nanocomposites: (a) A coarse-grained…
Machine learning potentials (MLPs) are widely applied as an efficient alternative way to represent potential energy surfaces (PES) in many chemical simulations. The MLPs are often evaluated with the root-mean-square errors on the test set…
Polyominoes are a subset of polygons which can be constructed from integer-length squares fused at their edges. A system of polygons P is interlocked if no subset of the polygons in P can be removed arbitrarily far away from the rest. It is…
In this paper we present the results of the study of Sicilian Mafia organization by using Social Network Analysis. The study investigates the network structure of a Mafia organization, describing its evolution and highlighting its…