CRISP is a post-simulation analysis package built on the Atomic Simulation Environment (ASE). It is designed for efficient and insightful analysis of molecular dynamics (MD) and other simulations, ...

The success of a molecular dynamics simulation depends on the accuracy of the force field used to define the atomic interactions. It is challenging to train both classical and modern machine-learning ...

Glass transition is one of the most crucial physical properties for polymerical materials. As a typical complex polymerical material, the glass transition phenomenon in asphalt binder is directly ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Non-Commercial (NC): Only non-commercial uses of the work are permitted. To ...

To explore the effect of emulsifier structure on mass transfer performance, and provide theoretical basis and ideas for the structure design of new asphalt emulsifier. The mass transfer process of the ...

Contains Python utility functions for the analysis of diffusion in molecular dynamics simulation trajectories. The documentation for the project is available here ...

Beijing Building Materials Academy of Sciences Research, Beijing, China. Department of Energy and Resources Engineering, College of Engineering, Peking University, Beijing, China. A simple interatomic ...

Cellulose nanofiber (CNF) and CNF micro-fibrils (CNF-MFs) are computationally modeled by molecular dynamics with united atom (UA) methodology of polymers. Structural stability and mechanical ...

Despite the importance of magnetism in numerous materials, magnetic effects have been absent in molecular-dynamics studies. Herein, we implement a molecular-spin dynamics methodology to accurately ...