Challenges of Simulating Nanoparticles Suspensions - Lammps

More documents

Recommendations

Info

Organic Coated <strong>Nanoparticles</strong> PEO (6) Polyethylene PEO(6) coated 5nm silica nanoparticle in water (3.1 chains/nm 2 ) PEO(100) 0.5 chains/nm 2 Aspherical Shape Lane et al, PRE 79, 050501 (2009); in prep (2011)
Molecular Dynamics Simulations • 4x10 5 – 7.2x10 7 atoms • van der Waal, bond, bending, torsional interactions -ab inito quantum chemistry based • Time step 1fs - runs 5 -100ns • OPLS force fields • TIP4P H 2 O (fix shake for bonds/angles) • Systems – PEO coated Silica in H 2 O – Alkanethiol Au in H 2 O and decane C) PEO (6) • LAMMPS Commands –Nanoparticle core rigid (fix rigid/nve) –Equilibrate Solvent – make hole (fix indent sphere) –rRESPA (run_style respa)
Page 1 and 2: Challenges of Simulating Nanopartic
Page 3: Nanoparticle Assembly Challenges
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

Create successful ePaper yourself

Delete template?

Save as template?