RESUMEN
A freely available "in vitro dosimetry" web application is presented enabling users to predict the concentration of nanomaterials reaching the cell surface, and therefore available for attachment and internalization, from initial dispersion concentrations. The web application is based on the distorted grid (DG) model for the dispersion of engineered nanoparticles (NPs) in culture medium used for in vitro cellular experiments, in accordance with previously published protocols for cellular dosimetry determination. A series of in vitro experiments for six different NPs, with Ag and Au cores, are performed to demonstrate the convenience of the web application for calculation of exposure concentrations of NPs. Our results show that the exposure concentrations at the cell surface can be more than 30 times higher compared to the nominal or dispersed concentrations, depending on the NPs' properties and their behavior in the cell culture medium. Therefore, the importance of calculating the exposure concentration at the bottom of the cell culture wells used for in vitro arrays, i.e., the particle concentration at the cell surface, is clearly presented, and the tool introduced here allows users easy access to such calculations. Widespread application of this web tool will increase the reliability of subsequent toxicity data, allowing improved correlation of the real exposure concentration with the observed toxicity, enabling the hazard potentials of different NPs to be compared on a more robust basis.
RESUMEN
A multiscale modeling framework is used to couple the co-existing scales, i.e., macro-, micro- and nano-scale, in chemical vapor deposition (CVD) processes. The framework consists of a reactor scale model (RSM) for the description of the transport phenomena in the bulk phase (macro-scale) of a CVD reactor and two models for the micro- and nano-scale: (a) A feature scale model (FSM) describing the deposition of a film inside features on a predefined micro-topography on the wafer and (b) a nano-morphology model (NMM) describing the surface morphology evolution during thin film deposition on an initially flat surface. The FSM is deterministic and consists of three sub-models: A ballistic model for the species' transport inside features, a surface chemistry model, and a profile evolution algorithm based on the level set method. The NMM is stochastic and is based on the kinetic Monte Carlo method. The coupling of RSM with FSM is performed through a correction of the species consumption on the wafer. The linking of RSM with NMM is performed through "feeding" of the deposition rate calculated by RSM to the NMM. The case study is CVD of Silicon (Si) from Silane. The effect of the reactor's operating parameters on the Si film conformality inside trenches is investigated by the coupling of RSM with FSM. The formation of dimmers on an initially flat Si (001) surface as well as the periodic change of the surface nano-morphology is predicted.
