Related papers: The Aggregation Kinetics of a Simulated Telechelic…
A strategy is developed for generating equilibrated high molecular-weight polymer melts described with microscopic detail by sequentially backmapping coarse-grained (CG) configurations. The microscopic test model is generic but retains…
Convective self-aggregation is when thunderstorm clouds cluster over a constant temperature surface in radiative convective equilibrium. Self-aggregation was implicated in the Madden-Julian Oscillation and hurricanes. Yet, numerical…
The pair-correlation function $g(r,t)$ and its Fourier transform, the structure factor $S(q,t)$, are computed during the gelation process of identical spherical particles using the diffusion-limited cluster-cluster aggregation model in a…
We examine the phase transition of polymer adsorption as well as the underlying kinetics of polymer binding from dilute solutions on a structureless solid surface. The emphasis is put on the properties of regular multiblock copolymers,…
We propose a theory based on non-equilibrium thermodynamics to describe the mechanical behavior of an active polymer gel created by the inclusion of molecular motors in its solvent. When activated, these motors attach to the chains of the…
Performance analysis based on modelling consists of two major steps: model construction and model analysis. Formal modelling techniques significantly aid model construction but can exacerbate model analysis. In particular, here we consider…
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
The dynamic and static properties of a supercooled (non-entangled) polymer melt are investigated via molecular dynamics (MD) simulations. The system is confined between two completely smooth and purely repulsive walls. The wall-to-wall…
Wet granular materials are characterized by a defined bond energy in their particle interaction such that breaking a bond implies an irreversible loss of a fixed amount of energy. Associated with the bond energy is a nonequilibrium…
A Monte Carlo (MC) simulation method based on the Gillespie algorithm is developed for the polymerization of branched polyetherimides from two back-bone monomers [4,4'-bisphenol A dianhydride (BPADA) and m-phenylenediamine (MPD)], a chain…
Molecular dynamics (MD) simulation has been employed to study the nonequilibrium structure formation of two types of particles in a colloidal suspension, driven by type-dependent forces. We examined the time evolution of structure formation…
We consider one-dimensional systems of self-gravitating sticky particles with random initial data and describe the process of aggregation in terms of the largest cluster size L_n at any fixed time prior to the critical time. The asymptotic…
We investigate irreversible aggregation processes driven by a source of small mass clusters. In the spatially homogeneous situation, a well-mixed system is consists of clusters of various masses whose concentrations evolve according to an…
The transport coefficients of dense polymeric fluids are approximately calculated from the microscopic intermolecular forces. The following finite molecular weight effects are discussed within the Polymer-Mode-Coupling theory (PMC) and…
Using the self-consistent field lattice model, polymer concentration $\bar{\phi}_{{P}}$ and chain length $N$ (keeping the length ratio of hydrophobic to hydrophilic blocks constant) the effects on temperature-dependent behavior of micelles…
We study the aggregation of peptides using the discrete molecular dynamics simulations. At temperatures above the alpha-helix melting temperature of a single peptide, the model peptides aggregate into a multi-layer parallel beta-sheet…
A Monte Carlo simulation of mergers in clusters of galaxies is carried out. An ``explosive'' character of the merging process (an analog of phase transition), suggested earlier by Cavaliere et al. (1991), Kontorovich et al. (1992), is…
Numerical simulations of Diffusion-Limited and Reaction-Limited Cluster-Cluster Aggregation processes of identical particles are performed in a two-dimensional box. It is shown that, for concentrations larger than a characteristic gel…
A co-polycondensation reaction is discussed analytically and by Monte-Carlo simulations where two reactive units compete for reactions with an alternating third reactive unit, whereby irreversible reactions replace bonds which are able to…
Polymers with both soluble and insoluble blocks typically self-assemble into micelles, aggregates of a finite number of polymers where the soluble blocks shield the insoluble ones from contact with the solvent. Upon increasing…