The main intent of this paper is to present an exhaustive description of the most relevant mathematical models for the electromechanical properties of heterostructure quantum dots. Models are applied both to wurtzite and zincblende quantum dot due to the relevance they have shown for optoelectronic applications. In addition to a complete overview of the continuous and atomistic models for the electromechanical fields, analytical results will be presented for some relevant approximations, some of which are unpublished, such as models in cylindrical approximation or a cubic approximation for the transformation of a zincblende parametrization to a wurtzite one and vice versa. All analytical models will be supported by a wide range of numerical results, most of which are also compared with experimental measurements.
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http://dx.doi.org/10.3390/nano13121820 | DOI Listing |
ACS Nano
November 2024
Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, China.
Friction at sliding interfaces, even in the atomistically smooth limit, can proceed through many energy dissipation channels, such as phononic and electronic excitation. These processes are often entangled and difficult to distinguish, eliminate, and control, especially in the presence of wear. Structural superlubricity (SSL) is a wear-free state with ultralow friction that closes most of the dissipation channels, except for electronic friction, which raises a critical concern of how to effectively eliminate and control such a channel.
View Article and Find Full Text PDFProtein Sci
November 2024
Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania, USA.
While transcription factors have been generally perceived as "undruggable," an exception is the HIF-2 hypoxia-inducible transcription factor, which contains an internal cavity that is sufficiently large to accommodate a range of small-molecules, including the therapeutically used inhibitor belzutifan. Given the relatively long ligand residence times of these small molecules and the lack of any experimentally observed pathway connecting the cavity to solvent, there has been great interest in understanding how these drug ligands exit the buried receptor cavity. Here, we focus on the relevant PAS-B domain of hypoxia-inducible factor 2α (HIF-2α) and examine how one such small molecule (THS-017) exits from the buried cavity within this domain on the seconds-timescale using atomistic simulations and ZZ-exchange NMR.
View Article and Find Full Text PDFEntropy (Basel)
October 2024
Department of Mechanical Engineering, University of Canterbury, Christchurch 8041, New Zealand.
The standard way to measure the performance of existing continuous variable quantum key distribution (CVQKD) protocols is by using the achievable secret key rate (SKR) with respect to one parameter while keeping all other parameters constant. However, this atomistic method requires many individual parameter analyses while overlooking the co-dependence of other parameters. In this work, a numerical tool is developed for comparing different CVQKD protocols while taking into account the simultaneous effects of multiple CVQKD parameters on the capability of protocols to produce positive SKRs.
View Article and Find Full Text PDFJ Phys Chem B
November 2024
Agency for Science, Technology and Research (A*STAR), Institute of High Performance Computing (IHPC), 1 Fusionopolis Way, #16-16, Connexis, Singapore138632, Singapore.
Atomistic models of the plasma membrane of the pathogenic mold are developed. These models are described with an empirical molecular mechanical (MM) force field in combination with molecular dynamics (MD) simulations. The solvated plasma membrane models are brought into contact with 35 small organic compounds to observe their impact on a variety of membrane properties.
View Article and Find Full Text PDFBiomacromolecules
November 2024
Department of Chemistry, Lancaster University, Lancaster LA1 4YB, United Kingdom.
As a result of their hierarchical structure and biological processing, silk fibers rank among nature's most remarkable materials. The biocompatibility of silk-based materials and the exceptional mechanical properties of certain fibers has inspired the use of silk in numerous technical and medical applications. In recent years, computational modeling has clarified the relationship between the molecular architecture and emergent properties of silk fibers and has demonstrated predictive power in studies on novel biomaterials.
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