We present a methodology to quantify the essential interactions at the interface between inorganic solid nanoparticles (NPs) and biological molecules. Our model is based on pre-calculation of the repetitive contributions to the interaction from molecular segments, which allows us to efficiently scan a multitude of molecules and rank them by their adsorption affinity. The interaction between the biomolecular fragments and the nanomaterial are evaluated using a systematic coarse-graining scheme starting from all-atom molecular dynamics simulations. The NPs are modelled using a two-layer representation, where the outer layer is parameterized at the atomistic level and the core is treated at the continuum level using Lifshitz theory of dispersion forces. We demonstrate that the scheme reproduces the experimentally observed features of the NP protein coronas. To illustrate the use of the methodology, we compute the adsorption energies for human blood plasma proteins on gold NPs of different sizes as well as the preferred orientation of the molecules upon adsorption. The computed energies can be used for predicting the composition of the NP-protein corona for the corresponding material.

Compact, affordable mid-IR lasers require the development of gain materials in waveguide form. We report on the high vacuum deposition of Cr:ZnS films with concentration ranging from 10 18 -10 20 dopants/cm 3 . At low concentrations, films display wellisolated absorption associated with substitutional Cr 2+ ions in the lattice. Spatial modulation of the dopant concentration suppresses the absorption associated with this substitution. Lateral crystallite sizes less than 30 nm are associated with the lowest substrate temperatures (<50 °C) used during deposition, and waveguide losses as low as 8dB/cm are observed. These materials are promising candidates as gain media for fabrication of waveguide mid-IR lasers. 4406-4414 (2015). 19. R. Swanepoel, "Determination of the Thickness and Optical-Constants of Amorphous-Silicon," J. Phys. E Sci.Instrum. 16(12), 1214-1222 (1983). 20. D. Minkov and R. Swanepoel, "Computerization of the Optical Characterization of a Thin Dielectric Film," Opt.Eng. 32(12), 3333-3337 (1993). 21. S. B. Mirov, V. V. Fedorov, K. Graham, I. S. Moskalev, I. T. Sorokina, E. Sorokin, V. Gapontsev, D. Gapontsev, V. V. Badikov, and V. Panyutin, "Diode and fibre pumped Cr 2+ :ZnS mid-infrared external cavity and microchip lasers," IEEE Proc. -Optoelectron. 150, 340-345 (2003).

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Abstract:The bandgap of iron-doped ZnS has been reported by others to change significantly under the addition of a few atomic percent of iron, which would have significant implications for solar energy. Here, thin films of Fe x Zn 1-x S with x = 0 to 0.24 were made by co-deposition of Fe and ZnS using thermal evaporation. In contrast to results on nanoparticles and electrodeposited materials, all co-deposited films had optical properties consistent with a direct bandgap of ~3-3.5 eV. The absorption peak at 2.7 µm from substitutional Fe 2+ in the ZnS films was well isolated up to concentrations of over 2% (~10 21 cm −3 ), despite the small crystallite size, suggesting the films may have applications as mid-infrared saturable absorbers. Increasing dopant concentration resulted in band edge softening. Density functional calculations are presented and are consistent with our observations of the Fe:ZnS films, demonstrating spin-polarized midgap states and additional states at the band edge. Gapontsev, "Fe-doped II-VI Mid-Infrared Laser Materials for the 3 to 8 μm

The new paradigm in the assessment of toxicity of nanomaterials relies on a mechanistic understanding of the organism's response to an exposure to foreign materials from the initial, molecular level interactions to signaling and regulatory cascades. Here, we present a methodology to quantify the essential interactions at the bionano interface, which can be used in combination with the adverse outcome pathway analysis to build mechanism-based predictive schemes for toxicity assessments. We introduce a set of new, advanced descriptors of the nanomaterials, which refer to their ability to bind biomolecules and trigger the pathways via the molecular initiating events.

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