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- Introducing a force-matched united atom force field to explore larger spatiotemporal domains in molecular dynamics simulations of bitumen
- SMI2PDB: A self-contained Python tool to generate atomistic systems of organic molecules using their SMILES notations
- PDB2DAT: Automating LAMMPS data file generation from PDB molecular systems using Python, Rdkit, and Pysimm
- Investigating the rheological properties and compatibility behaviours of RET/PE and WR/CR/ SBS compound-modified bitumen
- Molecular dynamics simulation and experimental validation on the interfacial diffusion behaviors of rejuvenators in aged bitumen
- Do different chemical and rheological properties act as effective and critical indicators for efficiency evaluation of rejuvenated bitumen?
- Molecular dynamics simulation on bulk bitumen systems and its potential connections to macroscale performance: Review and discussion
- Review on the diffusive and interfacial performance of bituminous materials: From a perspective of molecular dynamics simulation
- Insight into the compatibility behaviors between various rejuvenators and aged bitumen: Molecular dynamics simulation and experimental validation
- Influence of swelling-degradation degree on rheological properties, thermal pyrolysis kinetics, and emission components of waste crumb rubber modified bitumen
- Multi-component analysis, molecular model construction, and thermodynamics performance prediction on various rejuvenators of aged bitumen
- Chemical characterizations and molecular dynamics simulations on different rejuvenators for aged bitumen recycling
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