5 papers · ranked by Valyu relevance
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Laser modification of polymer surfaces is critical in many contexts including self-cleaning materials, microelectronics, and biomedical research. Despite their utility, accessing these modified polymers requires expensive or complex materials and multi-step fabrication, masking, and washing processes. Here, we present…
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TurtleMol is an open-source Python package that aims to help users generate large, complex molec- ular systems. In the current version, users can generate systems by filling volumes defined by basic geometric shapes (e.g. cube, sphere), or by shapes of arbitrary gemoetries defined meshes created in other software (such…
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Mesoporous adsorbent materials offer a large volumetric capacity; however, cyclic adsorption/desorption processes in these systems often suffer from hysteresis and may require a significant pressure swing to access this capacity. To mitigate hysteresis, a proposed strategy is to include nucleation sites on the walls of…
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The discovery of quasicrystals, characterized by unique, non-repeating atomic arrangements and forbidden rotational symmetries, has significantly expanded our understanding of crystalline materials. However, controlling quasiperiodic length scales remains challenging because the quasiperiodic arrangements are often…
Caitlin C. Bannan, David Mobley
Force fields are used in a variety of research fields including computer-aided drug design, biomaterials, and polymer chemistry. However, force fields also continue to limit the accuracy of predictions of physical properties. Current parameterization of these force fields involves a huge amount of human effort -- often…