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Modeling Self-Assembly
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Self-assembly simulation research at the IBM Almaden Research Center is focused on studying the
process of nanoscale self-assembly as it occurs in block co-polymers. These systems can
spontaneously form ordered patterns on length scales (<10 nm) that are difficult to access with
traditional "top-down" manufacturing techniques like lithography. We are currently studying the
forces that control short- (line edge roughness) and long-range (pattern coarsening, orientation)
order in these systems. We make use of a range of different simulation techniques to study these systems,
including coarse-grained molecular dynamics and Monte Carlo methods.
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Snapshot of a coarse-grained molecular dynamics simulation of a block co-polymer double
bilayer in water. The left panel shows the full simulation, while the right panel shows only a few
molecules for clarity. The red blocks are hydrophilic, the green blocks are hydrophobic, and water
is shown in transparent light blue. A purple sphere indicates the interface (midpoint) between the
blocks of each polymer. This type of simulation is being used to study the short-range order of the
block copolymer interface. Figure by Goundla Srinivas. | |
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| | Plan view snapshot of a large scale Monte Carlo simulation of a block copolymer thin film. In this case, the molecules are not drawn directly; instead, we visualize the density of monomers at each location and color it red or blue depending on which monomer type is dominant. This calculation corresponds to an area of approximately 1 square micron. |
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| | Controlled Self Assembly
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