2007/01/22 by Francesco Sciortino, F. Sciortino, Emanuela Bianchi +5 · 8 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Polymer Synthesis and Characterization #Chain (unit) #Material Dynamics and Properties #Mathematical model #Monte Carlo method #Particle (ecology) #Particle system #Perturbation (astronomy) #Perturbation theory (quantum mechanics) #Pickering emulsions and particle stabilization #Simple (philosophy) #cond-mat.soft #cond-mat.stat-mech
paper · pdf · doi:10.1063/1.2730797
arxiv created 2007/01/22 · openalex publication_date 2007/05/17 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
The authors numerically study a simple fluid composed of particles having a hard-core repulsion, complemented by two short-ranged attractive (sticky) spots at the particle poles, which provides a simple model for equilibrium polymerization of linear chains. The simplicity of the model allows for a close comparison, with no fitting parameters, between simulations and theoretical predictions based on the Wertheim perturbation theory. This comparison offers a unique framework for the analytic prediction of the properties of self-assembling particle systems in terms of molecular parameters and liquid state correlation functions. The Wertheim theory has not been previously subjected to stringent tests against simulation data for ordering across the polymerization transition. The authors numerically determine many of the thermodynamic properties governing this basic form of self-assembly (energy per particle, order parameter or average fraction of particles in the associated state, average chain length, chain length distribution, average end-to-end distance of the chains, and the static structure factor) and find that predictions of the Wertheim theory accord remarkably well with the simulation results.