Challenges of Simulating Nanoparticles Suspensions - Lammps

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Different Solvents decane C18-COOH C18-CH 3 • CH 3 terminated chains behave largely as expected to solvent changes based on hydrophilic/phobic interactions Implicit poor • COOH terminated chains form small tight bundles unless solvated water • Implicit solvent captures, some but not all features <strong>of</strong> explicit solvent
Effect <strong>of</strong> pH – Amine End Groups C18-NH 3 + + Cl - Neutral pH C18-NH 2 High pH •High pH the nanoparticle is insoluble as NH 2 end group aggregate as found for COOH • Neutral pH the ligand are dispersed – suggesting nanoparticle maybe soluble
Page 1 and 2: Challenges of Simulating Nanopartic
Page 3 and 4: Nanoparticle Assembly Challenges
Page 5 and 6: Molecular Dynamics Simulations •
Page 7 and 8: LAMMPS Benchmarks L • Strong scal
Page 9 and 10: Force between Silica Nanoparticles
Page 11: Alkanethiol Coated Au Nanoparticles
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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