Predicting the diffusion coefficients of rejuvenators into bitumens using molecular dynamics, machine learning, and force field atom types

Predicting the diffusion coefficients of rejuvenators into bitumens using molecular dynamics, machine learning, and force field atom types

This study explores the use of chemical descriptors derived from force field atom types to predict Fickian diffusion coefficients of rejuvenators in bitumen, utilizing machine learning models trained on data from 240 non-equilibrium molecular dynamics simulations. The simulations cover three bitumen...

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Bibliographic Details
Main Authors: Eli I. Assaf, Xueyan Liu, Peng Lin, Shisong Ren, Sandra Erkens
Format: Article
Language:English
Published: Elsevier 2024-12-01
Series:Materials & Design
Subjects:
Bitumen
Rejuvenator
Fickian Diffusion
Molecular Dynamics
Machine Learning
Chemical Descriptors
Online Access:http://www.sciencedirect.com/science/article/pii/S0264127524008773
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