Related papers: Simulation of polysilane and polysilyne formation …
Voronoi tessellations of Poisson point processes are widely used for modeling many types of physical and biological systems. In this paper, we analyze simulated Poisson-Voronoi structures containing a total of 250,000,000 cells to provide…
We study the adsorption of primitive model electrolytes into a layered slit system using grand canonical Monte Carlo simulations. The slit system contains a series of charged membranes. The ions are forbidden from the membranes, while they…
We study reversible polymerization of rings. In this stochastic process, two monomers bond and as a consequence, two disjoint rings may merge into a compound ring, or, a single ring may split into two fragment rings. This…
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…
We investigate by means of a number of different dynamical Monte Carlo simulation methods the self-assembly of equilibrium polymers in dilute, semidilute and concentrated solutions under good-solvent conditions. In our simulations, both…
Polynomial machine learning potentials (MLPs) based on polynomial rotational invariants have been systematically developed for various systems and applied to efficiently predict crystal structures. In this study, we propose a robust…
Over the past two decades polymer nanocomposites have received tremendous interest from industry and academia due to their advanced properties comparative to polymer blends. Many computational studies have revealed that the macroscopic…
The formation of chain-folded structures from the melt is observed in molecular dynamics simulations resembling the lamellae of polymer crystals. Crystallization and subsequent melting temperatures are related linearly to the inverse…
The problem of ring formation in solutions of cylindrical micelles is reinvestigated theoretically, taking into account a finite bending rigidity of the self-assembled linear objects. Transitions between three regimes are found when the…
With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those, which have been…
We study self-assembly in suspensions of supracolloidal polymer-like structures made of crosslinked magnetic particles. Inspired by self-assembly motifs observed for dipolar hard spheres, we focus on four different topologies of the…
Using the Car-Parrinello technique, ab initio molecular dynamics simulations are performed for liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80 % sodium). The obtained structure factors agree well with the data from…
Computer simulations can aid in understanding how collective materials properties emerge from interactions between simple constituents. Here, we introduce a coarse-grained model that enables simulation of networks of actin filaments, myosin…
We explore the robustness of complex networks against physical damage. We focus on spatially embedded network models and datasets where links are physical objects or physically transfer some quantity, which can be disrupted at any point…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
We present a new simulation technique to study systems of polymers functionalized by reactive sites that bind/unbind forming reversible linkages. Functionalized polymers feature self-assembly and responsive properties that are unmatched by…
The atomic structure of amorphous materials is believed to be well described by the continuous random network model. We present an algorithm for the generation of large, high-quality continuous random networks. The algorithm is a variation…
Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…
Calculating polarizabilities of large clusters with first-principles techniques is challenging because of the unfavorable scaling of computational cost with cluster size. To address this challenge, we demonstrate that polarizabilities of…
Phase separation within polymer networks plays a central role in shaping the structure and mechanics of both synthetic materials and living cells, including the formation of biomolecular condensates within cytoskeletal networks. Previous…