Related papers: An Analysis of the Gel Point of Polymer Model Netw…
In this thesis the formation and properties of a polymer gel on and at a surface are investigated. The gel under investigation is defined as a three-dimensional network of "phantom" macromolecules that form permanent links with one another…
Polymerization and formation of crosslinked polymer networks are important processes in manufacturing, materials fabrication, and in the case of hydrated polymer networks, synthesis of biomedical materials, drug delivery, and tissue…
We report event-driven molecular dynamics simulations of the irreversible gelation of hard ellipsoids of revolution containing several associating groups, characterizing how the cluster size distribution evolves as a function of the extent…
The swelling dynamics of polymer gels are characterized by the (collective) diffusion coefficient $D$ of the polymer network. Here, we measure the temperature dependence of $D$ of polymer gels with controlled homogeneous network structures…
We consider the gelation of particles which are permanently connected by random crosslinks, drawn from an ensemble of finite-dimensional continuum percolation. To average over the randomness, we apply the replica trick, and interpret the…
We present two successive mean-field approximations for describing the mechanical properties and the swelling equilibrium of polyelectrolyte gels in contact with a salt solution. The first mean-field approximation reduces the many-chain…
Thermoreversible sol-gel transitions in solutions of rod-like associating polymers are analyzed by computer simulations and by mean field models. The sol-gel transition is determined by the divergence of the cluster weight average. The…
We study a two-component model for gelation consisting of $f$-functional monomers (the gel) and inert particles (the solvent). After equilibration as a simple liquid, the gel particles are gradually crosslinked to each other until the…
Using Brownian dynamics simulations we study gel-forming colloid-polymer mixtures. The focus of this article lies on the differences of dense and dilute gel networks in terms of structure formation both on a local and a global level. We…
We report on extensive molecular dynamics simulations on systems of soft spheres of functionality f, i.e. particles that are capable of bonding irreversibly with a maximum of f other particles. These bonds are randomly distributed…
Formation of a molecular network from multifunctional precursors is modelled with a random graph process. The random graph model favours reactivity for monomers that are positioned close in the network topology, and disfavours reactivity…
By means of Langevin dynamics simulations, we investigate the gel formation of randomly functionalized polymers in solution, with the ability to form both intra- and intermolecular reversible bonds. Under highly dilute conditions, these…
We investigate the network topologies of an ensemble of telechelic polymers. The telechelic polymers serve as links between nodes, which consist of aggregates of their telechelic endgroups. Our analysis shows that the degree distribution is…
The melting point of a material constitutes a pivotal property with profound implications across various disciplines of science, engineering, and technology. Recent advancements in machine learning potentials have revolutionized the field,…
We investigate the gel formation from the equilibrium sol phase in a simple model that has the characteristics of (colloidal) gel-forming systems at a finite temperature. At low volume fraction and low temperatures, particles are linked by…
A good edge-labeling (gel for short) of a graph $G$ is a function $\lambda: E(G) \to \mathbb{R}$ such that, for any ordered pair of vertices $(x, y)$ of $G$, there do not exist two distinct increasing paths from $x$ to $y$, where…
The Diffusion-Limited Cluster-Cluster Aggregation (DLCA) model is modified by including cluster deformations using the {\it bond fluctuation} algorithm. From 3$d$ computer simulations, it is shown that, below a given threshold value $c_g$…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…
It has been verified that the theory of gelation with cyclization effects is in good accord with experimental observations of gel points and gel fractions. Encouraged by this success we scrutinize the prediction limit of the theory through…
We present an algorithm for computing melting points by autonomously learning from coexistence simulations in the NPT ensemble. Given the interatomic interaction model, the method makes decisions regarding the number of atoms and…