Editorial to the Special Issue “Theoretical and Computational Polymer Science: Physics, Chemistry, and Biology”

Abstract

This Editorial provides a concise review of the contributions featured in this Special Issue (SI), which is dedicated to the theoretical aspects of polymers in physics, chemistry, and biology, covering both their structural and dynamical properties. The SI was originally conceived to highlight algorithms for generating suitable chain configurations in diverse environments, including disordered structures, fractals, and confined biological complexes such as proteins and the cell nucleus. The research articles collected and presented here address recent challenges of both general and specific interest across these three scientific domains, with extensions into engineering applications. The Special Issue also features a review article focusing on the fundamental properties and characterization of linear polymers, their modeling and scaling behavior, and their embedding in deterministic and disordered fractals. We expect readers will benefit from this collection of works, which spans a broad spectrum of current research and aims to provide a unified perspective on the physical and chemical properties of these complex and remarkable systems. The SI brings together experts working across different fields of polymer science and technology, and comprises 13 research contributions organized into three main categories: physics [1,2,3,4,5,6], chemistry [7,8,9,10,11], and biology [12,13]. Contribution [14] concludes this SI. In the following, we briefly summarize each contribution separately. Block Copolymers and Brushes: Self-consistent field theory (SCFT) is a powerful theoretical framework for studying many-body systems, where complex interactions are handled using a mean-field approximation. In contribution [1], the authors present a simplified 3D SCFT algorithm that employs real-space methods with adaptive discretization, enhancing both the accuracy and efficiency of numerical computations. This algorithm is applied to the study of polymeric material surfaces and is tested on two distinctly different systems: block copolymer films and polymer brushes.