We summarize our efforts of theoretical and computational modelling to understand the long-range ordering mechanisms and the organization kinetics of assembling macromolecules (e.g., block copolymers and their nanocomposites as well as patchy micelles and DNA-functionalized nanoparticles) along designable pathways.

The present paper provides an overview of the thermodynamic models of glass formation, with an emphasis on the advances that attempt to bring together some of the seemingly disparate thermodynamic viewpoints on glass formation.

This article provides a conceptual framework demonstrating how the approaches of tailored computer simulations and theoretical analysis are harnessed to explore the physicochemical principles of biopolymer cellular interactions, allowing useful guidelines for advantageous and safe use of designer biomaterials.

Recent researches about dynamics properties in the field of polymer nanocomposites are reviewed and a theoretical model successfully explains the non-Einstein like viscosity reduction phenomena found in all-polymer nanocomposites, which is expected to be applicable for various polymer nanocomposite systems with different interactions between polymers and nanoparticles.

This tutorial provides an overview of molecular simulations in the rapid progress of macromolecular science and suggests guidance for researchers who start exploiting molecular simulations in their study, by featuring several prominent and classical simulation methods and software, as well as the applications in various directions of macromolecular science.

Data is the cornerstone and machine learning supports a new paradigm, their combination is promoting leading-edge innovations in polymer materials. It provides a unique way to interpretate, predict and infer various targests in polymer research.

A machine-learning-based method is developed to accelerate the predictions of structural evolution of multicomponent polymers. Importantly, the data-driven method can also infer the latent growth laws of phase-separated microstructures of multicomponent polymers without the prior knowledge of the governing dynamics.

Using Brownian dynamics simulations, we find that, for an amphiphilic comb-like copolymer in a selective solvent, there is an optimal total degree of polymerization to form spherical micelles. And when the total degree of polymerization further increases, the spherical micelle will be transformed into a cylindrical micelle.

The mean-square displacement of a monomer in linear entangled dissipative particle dynamics model polymer melts demonstrate a consistent picture of scaling behaviors as predicted in the reptation theory. However, for the center of mass displacement, there is an anomalous sub-diffusive motion at pre-Rouse times for the entanglement strand and the whole chain, indicative of the limitation of the reptation theory.

The local direction-dependent constraint defines a sliding constraint. Both the diffusion behaviors of chain segments and the evolution of the mean conformation of the whole chain in the response to external stimuli can be captured quantitatively by the present sliding ring model.

Molecular simulations were performed to investigate crystal changes in crystallized polyethylene/carbon nanotubes nanocomposites during stretching. Crystals with small sizes are easier to melt, while those with large sizes break into smaller crystals. Crystals in interfacial regions are more likely to melt or break due to orientation motion of carbon nanotubes.

Combining Brownian dynamics simulations and self-consistent field theory, we demonstrate that unsegregated chains, clusters, single micelles or structures where several small micelles are strung together by the backbone can be obtained by adjusting the architectural parameters of core-shell comb-like chains.

The present paper utilizes coarse-grained molecular dynamics simulation to investigate the glass formation of unknotted, nonconcatenated ring and linear polymer melts having variable molecular mass. It is demonstrated that the glass formation of ring polymers can quantitatively be described by the string model of glass formation.

The phase behavior of ABC star triblock copolymers filled with nanoparticles was studied by dissipative particle dynamics simulation. The results show that the low concentration nanoparticles will be distributed on the interface and have no effect on the microstructure. High concentration of filler will destroy the layered structure and cause extrusion of the tile structure. These conclusions are also confirmed by the analysis of their dynamic processes and mechanical properties.

A number of specially-designed modules have been employed to improve the performance of the neural network on structural predictions.

Single chain elasticity of [n]catenanes has been investigated via computer simulation. Results lead to a conclusion that the elastic moduli of [n]catenanes are larger than their linear and [n]bonded-ring polymer counterparts, and those [n]catenanes with a given chain length but composed of smaller number of rings possess larger elastic moduli.