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Full-Text Articles in Chemical Engineering
Biomolecule-Directed Assembly Of Nanoscale Building Blocks Studied Via Lattice Monte Carlo Simulation, Ting Chen, Monica H. Lamm, Sharon C. Glotzer
Biomolecule-Directed Assembly Of Nanoscale Building Blocks Studied Via Lattice Monte Carlo Simulation, Ting Chen, Monica H. Lamm, Sharon C. Glotzer
Monica H. Lamm
The self-assembly of functionalized inorganic nanoscale building blocks (NBB) was investigated using recognitive biomolecule linkers. The NBBs and linkers were studied using bond fluctuation model and algorithm on a simple cubic lattices. The loops contained in the soluble material to avoid double counting when calculating the fraction of loops. The algorithm was used to calculate additional network properties when volume fractions above the percolation threshold was simulated.
Simulated Assembly Of Nanostructured Organic/Inorganic Networks, Monica H. Lamm, Ting Chen, Sharon C. Glotzer
Simulated Assembly Of Nanostructured Organic/Inorganic Networks, Monica H. Lamm, Ting Chen, Sharon C. Glotzer
Monica H. Lamm
We perform-lattice Monte Carlo simulations to study nanostructured networks formed by linking organically functionalized inorganic nanoscale building blocks. We develop a minimal lattice model of an octafunctional nanoscale building block (NBB) by representing the inorganic core with a rigid cube and the organic linkers with "bead-spring" chains. Using this model, we explore the effect of linker length on network properties including porosity, spatial distribution of NBBs, and extent of cross-linking during assembly. We compare our results with recent experimental data on networks of octafunctional polyhedral oligomeric silsesquioxane (POSS) cubes.
Tethered Nano Building Blocks: Toward A Conceptual Framework For Nanoparticle Self-Assembly, Zhenli Zhang, Mark A. Horsch, Monica H. Lamm, Sharon C. Glotzer
Tethered Nano Building Blocks: Toward A Conceptual Framework For Nanoparticle Self-Assembly, Zhenli Zhang, Mark A. Horsch, Monica H. Lamm, Sharon C. Glotzer
Monica H. Lamm
We perform molecular simulations to study the self-assembly of nanoparticles functionalized with oligomeric tethers attached to specific locations on the nanoparticle surface. We demonstrate that for certain categories of tethered nano building blocks the obtained morphologies may be predicted using concepts from block copolymer microphase separation and liquid-crystal phase ordering, whereas for other categories the unique packing constraints introduced by nanoparticle geometry and by nanoparticle-tether topology lead to structures far richer than those found in conventional block copolymer, surfactant, and liquid-crystal systems. Our results suggest the potential usefulness of considering tethered nano building blocks as a new class of "macromolecule" …
Solid-Liquid Phase Equilibrium For Binary Lennard-Jones Mixtures, Monica R. Hitchcock, Carol K. Hall
Solid-Liquid Phase Equilibrium For Binary Lennard-Jones Mixtures, Monica R. Hitchcock, Carol K. Hall
Monica H. Lamm
Solid-liquid phase diagrams are calculated for binary mixtures of Lennard-Jones spheres using Monte Carlo simulation and the Gibbs-Duhem integration technique of Kofke. We calculate solid-liquid phase diagrams for the model Lennard-Jones mixtures: argon-methane, krypton-methane, and argon-krypton, and compare our simulation results with experimental data and with Cottin and Monson's recent cell theory predictions. The Lennard-Jones model simulation results and the cell theory predictions show qualitative agreement with the experimental phase diagrams. One of the mixtures, argon-krypton, has a different phase diagram than its hard-sphere counterpart, suggesting that attractive interactions are an important consideration in determining solid-liquid phase behavior. We then …