"Never-ending Friendship: Titanium(IV) isopropoxide (TTIP) decomposition on SrO terminated SrTiO3"
Artist's Statement: As a child of immigrants who moved from the former Yugoslavia to Turkey and now an international student in the US, the concept of friendship has been very meaningful for me my entire life. Wherever I have been, the friends who received me with open arms broadened my horizons and motivated me to discover more outside my little family. Likewise, there is a never-ending friendship between TTIP and SrO-terminated surface where TTIP discovers itself as well as its environment. That way, this tiny TTIP molecule is finally able to be a harmonious part of the atomic community in which it is more than welcome.
"Microscopic Magnesium Meteor"
Artist's Statement: The background is a tunneling electron microscope (TEM) image of the graphitized composite film. The graphitized layers of polymer matrix can be observed in the proximity of carbon nanotubes (CNTs). The reactive simulations provide an atomistic view of the chemical changes responsible for a templating mechanism leading to this graphitization. The simulations snapshots of the composite system (CNTs with polyacrylonitrile) after 1ns carbonization simulations at 1500K generated with VMD visualization software are represented in colors. All polymer atoms are translucent and newly evolved all-carbon rings (a starting point for the graphitic structure) are gray clustered polygons. The CNTs are represented only with the carbon-carbon bonds.
"Converting cost-effective polyacrylonitrile/poly(p-phenylene-2,6-benzobisoxazole) blend precursors to carbon fibers"
Artist's Statement: The traditional approach of producing polyacrylonitrile (PAN)-derived carbon fibers (CFs) is expensive, partially due to the rigorous control over the sequence of thermal treatments such as oxidative stabilization, carbonization, and graphitization. To this end, we propose the PAN/poly(p-phenylene-2,6-benzobisoxazole) (PBO) blend as a cost-effective CF precursor. And through our ReaxFF molecular dynamics (MD) simulations, we identify that PAN/PBO blends could be a promising alternative for PAN-based precursors, for they can decrease the total cost of CF production by eliminating oxidation process, having a relatively fast conversion rate, and having considerable all-carbon ring formation, comparable to that of oxidized PAN precursor. Based on this finding, a VMD image is made as to describing the process of converting a PAN/PBO blend precursor to clusters of all-carbon ring structures, followed by graphitic 3D or graphene-like 2D structures as the temperature is sufficiently high.
"Manifold of self-assembled nanostructures for a model copolymer obtained by unsupervised machine learning"
Artist's Statement: The data and rendering were created using all open-source tools: simulations in HOOMD-blue, data analysis in Python, and rendering in Blender. The colors and arrangements of particles were all computed automatically through molecular dynamics and the UMAP algorithm. The colors of particles communicate the local structure in the material while arrangements of simulation snapshots communicate global trends in the structural phase space. The act of generating this image therefore provides scientific insight on its own, by conveying (nearly) all possible nanostructures that can be self-assembled by this model copolymer under certain constraints. Rather than seeking a logical arrangement or interpretation of all these many simulations, automated workflows provide quantitative understanding of relationships between data. In turn, these workflows allow me to tackle extremely large design spaces and volumes of simulation data by reducing the data down to only a few key parameters.
"Electrochemical charging near a pseudocapacitive electrode surface"
Artist's Statement: With the growing needs for cleaner energy storage and conversion, realistic models of energy storage materials are needed to aid in the design of high-performance energy storage devices. Specifically, there is a need for high-power devices for use in electric/fuel cell vehicles. First-principles calculations with continuum solvent models allow us to model these materials systems in realistic conditions. The system pictured is a Ti3C2O2 pseudocapacitive electrode, suitable for high-power transportation applications. As the electrode charges, the response of the ions in the solvent, shown as colored contours above and below the electrode surface, is related to the capacitance of the electrode.