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Challenges in Characterizing Small Particles Exploring Particles from the Nano- to Microscale: A Workshop Summary (2012) / Chapter Skim
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5 Modeling and Simulation of Small Particles
Pages 47-52

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From page 47...
... Instead, Violi's group noted that particles from 1 to 50 nanometers in diameter developed a computational code that combines aspects of represent about 1 percent of the particle mass emitted from molecular dynamics with a kinetic Monte Carlo approach. a diesel engine, but from 35 to 97 percent of the number of The resulting stochastic code, which she named Atomistic particles.
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From page 48...
... Using a molecular new properties, functional group distribution, porosity, surface dynamics approach, Violi's team has been able to model how area, pore size distribution, surface-averaged energy distribu- uneditable bitmaped carbonaceous particles of varying morphologies impact the tion, and particle density. "The whole point of this modeling natural diffusion of lipids that is constantly taking place in approach is that the transition from gas phase to particles is the cell membrane.
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From page 49...
... Regarding the C60 modeling results, her team is in the process of creating synthetic lipid bilayers and will generate diffusion data using commercially available samples of C60 to test their model results. FIGURE 5-2 A "slab" model of aqueous aerosol surfaces.
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From page 50...
... The next step in Tobias's modeling effort was to insert Using a molecular dynamic simulation of a concentrated hydroxyl radical. The model shows that hydroxyl radicals sodium chloride solution, Tobias's modeling studies surpris- also accumulate at the air-water interface and frequently ingly revealed that chloride anions rose to the surface of the encounter chloride ions.
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From page 51...
... Molecular dynamic plans to explore how variations in size, shape, and surface simulations suggest that these two competing processes actuchemistry of a particle impact membrane permeability. He ally balance each other out, with the collision rate between also plans to examine the effect on passive transport that reactive trace gases and ions in solution being very similar results from changing membrane composition and adding with and without the surfactant layer.
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From page 52...
... Stroud added that NASA Ames has a the surface chemistry and all of the functional groups and transmission electron microscope specifically designed to reactive sites on a particle's surface. The models also repro take in situ measurements of ice that may provide the kind duce the finding that radical species exist on the surfaces of of data needed to inform and validate modeling efforts.
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Key Terms

  • molecular dynamics
  • particle formation
  • cell membrane
  • lipid bilayer
  • salt particles

  • ice crystal
  • sodium chloride
  • ozone levels
  • particle size
  • atomistic modeling

  • dynamics modeling
  • molecular chlorine
  • particle morphology
  • molecular dynamic
  • sea water

  • model results
  • chloride ions
  • anion adsorption
  • size distribution
  • particles tobias

  • primarily concentrated
  • lipid bilayers
  • salt aerosols
  • passive transport
  • chloride anions

  • modeling efforts
  • particle density
  • reactive molecular
  • water particle
  • initial sea


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