Challenges of Simulating Nanoparticles Suspensions - Lammps

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Interactions between Nanoparticles • Determine velocity independent (solvation) and velocity dependent (lubrication) forces -chain length, nanoparticle size/shape, coverage • Integrate into coarse-grained model Lane et al, Phys. Rev. E 79, 050501(R) (2009); Ismail, Lane, Grest, in prep.
Force between Silica Nanoparticles • Stokes drag at large separation with linear velocity scaling • Complex mixed response in the separation range of interest (near contact) • No oscillations in force 26x26x46 nm 3 50 m/s approach 5 m/s approach Equilibrated with fit 5 nm PEO(6) coated silica NP – 3 chains/nm 2
Page 1 and 2: Challenges of Simulating Nanopartic
Page 3 and 4: Nanoparticle Assembly Challenges
Page 5 and 6: Molecular Dynamics Simulations •
Page 7: LAMMPS Benchmarks L • Strong scal
Page 11 and 12: Alkanethiol Coated Au Nanoparticles
Page 13 and 14: Effect of pH - Amine End Groups C18
Page 15 and 16: Surface Aggregation and Self-Assemb
Page 17 and 18: Surface Aggregation and Self-Assemb
Page 19 and 20: Summary and Conclusions • For sma
Page 21: Alkanethiol Au Nanoparticles in Sol

Challenges of Simulating Nanoparticles Suspensions - Lammps

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