The study of interactions between Au nanostructures and living cells is a fundamental aspect that can be applied for promising applications in nanomedicine. In the present work, we performed coarse-grained molecular dynamics (MD) simulations to observe the internalization pathways of Au nanostructures (nanospheres, nanocages, nanorods, nanoplates, and nanohexapods) into an idealized mammalian plasma membrane at an unprecedented level of complexity. Compared with a simple lipid bilayer model consisting of two lipid species, the different cellular uptake pathways of the gold nanoparticle (AuNP) were found. We highlight that the complexity of the lipid bilayer models plays an important role in the uptake pathway of nanoparticles (NPs). The permeability of aggregated AuNPs was much less than the NP counterpart. Spherical AuNPs showed pronounced size and surface charge dependence in their translocation through the plasma membrane. The translocation rates of different Au nanostructures were also evaluated, and we found that the Au nanohexapod exhibited highest cellular uptake. Understanding the interrelationship between size, shape, surface charge, and aggregation of Au nanostructures provides a clear view on the design of Au nanostructures for developing new diagnostic strategies and drug delivery.

The primary limitation of magnetic drug targeting (MDT) relates to the strength of an external magnetic field which decreases with increasing distance. Small nanoparticles (NPs) displaying superparamagnetic behaviour are also required in order to reduce embolization in the blood vessel. The small NPs, however, make it difficult to vector NPs and keep them in the desired location. The aims of this work were to investigate parameters influencing the capture efficiency of the drug carriers in mimicked arterial flow. In this work, we computationally modelled and evaluated capture efficiency in MDT with COMSOL Multiphysics 4.4. The studied parameters were (i) magnetic nanoparticle size, (ii) three classes of magnetic cores (Fe3O4, Fe2O3, and Fe), and (iii) the thickness of biocompatible coating materials (Au, SiO2, and PEG). It was found that the capture efficiency of small particles decreased with decreasing size and was less than 5 % for magnetic particles in the superparamagnetic regime. The thickness of non-magnetic coating materials did not significantly influence the capture efficiency of MDT. It was difficult to capture small drug carriers (D<200 nm) in the arterial flow. We suggest that the MDT with high-capture efficiency can be obtained in small vessels and low-blood velocities such as micro-capillary vessels.

A surface modification of nanoparticles (NPs) provides an effective way to control their interactions with living cells. The complete understanding of interactions between NPs and a cell membrane is a key step for the development of drug delivery. In the present work, the role of different surface charges (anionic, cationic, and zwitterionic) on the internalization through an idealized plasma membrane was investigated using a coarse-grained molecular dynamics (CGMD) technique. The decorated AuNPs used in this in silico study closely imitated those experimentally synthesized, while the idealized plasma membrane model resembled that found in living cells. The mechanism of direct translocation of a 2 nm particle by membrane was observed. The zwitterionic AuNP demonstrates a higher free-energy barrier than the positively and negatively charged AuNPs, resulting in a lack of preference for internalization across the membrane, leading to lower translocation rate and permeability of internalization. Despite the surface coverage, the agglomeration of AuNPs in a physiological condition has been observed resulting in slow unfavorable permeability. Our study highlights that in addition to surface charges, the hydrodynamic size (D H) plays an important role in the permeability of the functionalized AuNPs into the cell membrane. Through our simulations, complete understanding of interactions between ligands-coated AuNPs and the realistic plasma membrane has been established serving as a platform for the novel design of AuNPs in nanomedicine applications.

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Fly ash solid waste from a power plant was applied in a solar cell application for the first time. A doctor blade was used to coat FTO-glass with a composite film of mixed fly ash and PEDOT:PSS (FP). XRD, FTIR, SEM, EDX, and BET analyses were used to elucidate the crystal structure, morphology, and functional groups of fly ash in the current research. A significantly high efficiency solar cell was fabricated utilizing fly ash. CV, Tafel, and EIS analyses indicated a decrease in charge transfer resistance and an increased catalytic activity in the counter electrodes. The performance of DSSCs made from FP counter electrodes varied depending on the percentage of fly ash particles present. Fly ash mixed with PEDOT:PSS in a concentration ratio of 2:5 g/mL showed a high efficiency of 4.23%, which is comparable to Pt DSSC's (4.84%). Moreover, FP-2:5 presented a more highly efficient electrode than counter electrodes made from PEDOT:PSS mixed with MoO (3.08%) and CoO (3.65%). This suitability of this low-cost CE material for use in DSSCs has been established.