Polymer Theory and Simulation

This section "Polymer Theory and Simulation" of Polymers aims to rapidly publish high-quality contributions that report on novel research findings regarding computational and theoretical studies of polymeric systems in both equilibrium and nonequilibrium, including complex and composite materials containing macromolecules. The focus is not only on the properties and features of model systems, but also includes developments in multiscale modeling, constitutive equations, kinetic theory; efficient algorithms, structure–property relationships, machine learning, and polymerization kinetics. While purely computational studies should help to uncover or predict microscopic mechanisms underlying macroscopic measurable phenomena, theoretical studies should result in novel methods, solutions, or approximations, and may be supplemented by numerical investigation. Both types of contributions should ideally confront their outcomes with existing experimental data, or suggest additional experiments.

• Density functional theory
• First principle calculation
• Molecular dynamics
• Brownian dynamics
• Dissipative particle dynamics
• Lattice models
• Finite element analysis
• Monte Carlo methods
• Field-theoretic approaches
• Hybrid methods
• Melts
• Solutions
• Mixtures
• Blends
• Brushes
• Networks
• Gels
• Nanocomposites
• Entanglements
• Coarse-graining
• Phase behavior
• Turbulence
• Nonequilibrium thermodynamics
• Machine learning