Nanosphere Electrostatics Lab Tutorial

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Abstract

Accurate knowledge of ionic structure & dynamics is critical to study nanoparticle dynamics. Nanoparticles are polarized in most solvents. Simulating the dynamics of ions near polarizable nanoparticles is challenging: Need to solve Poisson equation at every timestep. Accurate knowledge of effective charge of nanoparticles (NPs) and ionic structure near NPs is useful in the design of engineered nanocontainers for biological applications. This information also enables the understanding of nanoscale phenomena such as protein conformational changes, DNA precipitation, NP self-assembly, stability of emulsions, and charging/discharging processes in supercapacitor systems. This presentation will walk the viewer through how this application addresses these important issues.

Cite this work

Researchers should cite this work as follows:

  • Jayanath Chamindu Sandanuwan Kadupitiya Kadupitige, Ballard, Joshua Brendan (2019), "Nanosphere Electrostatics Lab Tutorial," https://nanohub.org/resources/31410.

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Tags

  • Nanosphere Electrostatics Lab 1. Nanosphere Electrostatics Lab 0
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  • Introduction 2. Introduction 19.586252919586254
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  • Dynamical optimization framework 3. Dynamical optimization framewo… 88.388388388388393
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  • ML-based selection and auto-tuning of virtual parameters in CPMD 4. ML-based selection and auto-tu… 189.45612278945612
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  • Nanosphere Electrostatics Lab 5. Nanosphere Electrostatics Lab 289.72305638972307
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  • Demo of Nanosphere Electrostatics Lab 6. Demo of Nanosphere Electrostat… 387.38738738738738
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  • Demo 7. Demo 397.93126459793126
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  • Demo 8. Demo 428.72872872872875
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  • Demo 9. Demo 444.87821154487824
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  • Demo 10. Demo 817.21721721721724
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  • Demo 11. Demo 843.6102769436103
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  • Conclusion 12. Conclusion 910.01001001001009
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  • Acknowledgements 13. Acknowledgements 969.96996996997
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  • Thank you! 14. Thank you! 985.618952285619
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