A model-integrated computing approach to nanomaterials simulation
CR Iacovella and G Varga and J Sallai and S Mukherjee and A Ledeczi and PT Cummings, THEORETICAL CHEMISTRY ACCOUNTS, 132, 1315 (2013).
The functionalization of nanoparticles with polymers to form "tethered nanoparticles'' (TNPs) is a promising approach to control the structure and properties of nanomaterials. However, the vast landscape of possible building blocks makes predicting the final behavior of tethered nanoparticles a priori a challenging task. Concepts from the computer science field of modeling integrated computing may provide an efficient means to optimize this complex design problem. Here, we investigate the use of model integrated computing for the simulation of tethered nanoparticles. We outline our development of a "meta-programming'' tool that enables the creation of a domain specific modeling language for tethered nanoparticle simulation and also provides tools for the creation and synthesis of simulation workflows. To test these tools and provide insight into their behavior, we report calculations of the vapor-liquid equilibrium of tethered nanoparticles as a function of grafting density and grafting length.
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