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In this article we review recent computational results on the dynamics of macromolecular crystals. From these studies it has been demonstrated that conformational defects can be created at temperatures as much as 100 K below the melting point of crystalline polyethylene and the concentration of the defects continues to increase (exponentially) with temperature, ultimately leading to a disordered crystal...
We present a theoretical model for electrical double layers formed by ion adsorption in nanoscale carbon pores. In this work a combination of computational methods, including first-principles and classical modeling, are used to explain the onset of an anomalous increase in capacitance for small pores. The study highlights the key role played by pore curvature and nanoconfinement on the capacitance...
The capabilities of polymer science and computational chemistry are reaching a point of convergence. New computer hardware and novel computational methods have created opportunities to investigate new polymeric materials, as well as to model and predict their properties. The recent arrival of massively parallel computers and new algorithms for sharing computational tasks among many processors now...
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