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Multiscale simulation
MARTINI 3 coarse-grained asphalt model
Reach time and length scales inaccessible to all-atom models while retaining meaningful asphalt behavior.
Problem
Reach time and length scales inaccessible to all-atom models while retaining meaningful asphalt behavior.
Approach
Developed virgin and oxidized asphalt models and validated density, thermal expansion, self-diffusion and solubility in toluene and heptane.
Tools & methods
Outcome
Enabled microsecond-scale studies of PE, PP, PB, PS, PET and SBS dissolution and phase separation; manuscript under review.
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Ruston, Louisiana · Open to relocation