Challenges of Simulating Nanoparticles Suspensions - Lammps

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Polymer Nanoparticle Complexes Controlled Designed Properties • Mechanical, Thermal • Optical • Electronic • Transport High performance materials Plasmonic devices Sustainable energy Protein Recognition Drug and Gene Carriers Polymer-mediated assembly of Au NP Y. Ofir, B. Samanta and V. M. Rotello, Chem. Soc. Rev. 37, 1814 (2008)
Nanoparticle Assembly Challenges • Synthesis of nanoparticles well defined size, uniform, stable coating • Tailored properties optical, electrical, and magnetic Slow evaporation of solvent •Assemble nanoparticles retaining unique properties without acting like a bulk metal -long range order is possible, only some times desirable, but often not necessary Bigioni et al, Nature Mat.5, 265 (2006)
Page 1: Challenges of Simulating Nanopartic
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 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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