Polarizable Models in Molecular Dynamics for Identification of Effective Properties

Soloviev, А. N.; Gruzdev, Roman; Lee, C.-Y. Jenny; Tin, Hsiao-Wen; Yang, Chao-Hsu

doi:10.1007/978-3-319-78919-4_38

Cited by 1 publication

(1 citation statement)

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“…The π−π stacking interactions for carbon rings, for example, are better described by such polarizable FFs 309 than by the L−J 12−6−1 rigid-charge model described in section 2.2.1. Polarizable and other advanced water models were recently discussed by Ouyang and Bettens 310 and by Demerdash et al 311 Polarizable FFs in general, for a variety of molecular systems, were discussed by Halgren and Damm, 312 Soloviev et al, 313 and Shi et al 314 Many different polarizable models have been developed for water, based on different strategies, ranging from moving point charges to atomic multipoles. One of the more established polarizable FFs is the atomic multipole optimized energetic for bimolecular applications (AMOEBA), which has been extended to carbon-based materials 315 and proteins.…”

Section: Polarizable Force Fieldsmentioning

confidence: 99%

Carbon Nanodots from an In Silico Perspective

et al. 2022

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Carbon nanodots (CNDs) are the latest and most shining rising stars among photoluminescent (PL) nanomaterials. These carbon-based surface-passivated nanostructures compete with other related PL materials, including traditional semiconductor quantum dots and organic dyes, with a long list of benefits and emerging applications. Advantages of CNDs include tunable inherent optical properties and high photostability, rich possibilities for surface functionalization and doping, dispersibility, low toxicity, and viable synthesis (top-down and bottom-up) from organic materials. CNDs can be applied to biomedicine including imaging and sensing, drug-delivery, photodynamic therapy, photocatalysis but also to energy harvesting in solar cells and as LEDs. More applications are reported continuously, making this already a research field of its own. Understanding of the properties of CNDs requires one to go to the levels of electrons, atoms, molecules, and nanostructures at different scales using modern molecular modeling and to correlate it tightly with experiments. This review highlights different in silico techniques and studies, from quantum chemistry to the mesoscale, with particular reference to carbon nanodots, carbonaceous nanoparticles whose structural and photophysical properties are not fully elucidated. The role of experimental investigation is also presented. Hereby, we hope to encourage the reader to investigate CNDs and to apply virtual chemistry to obtain further insights needed to customize these amazing systems for novel prospective applications.

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