![]() Here, using all-atom solvent explicit molecular dynamics simulations, we further investigate the molecular origin of the variation of this ESP for two prototypical cases of proteins or nucleic acids attached to a carbon nanotube bioFET: the function of the lysozyme protein and the hybridization of a 10-nt DNA sequence, as previously done experimentally. BioFETs are indeed highly sensitive to changes in the electrostatic potential (ESP) generated by the biomolecule. These devices generate an electrical current whose fluctuations are correlated to the kinetics of the biomolecule under study. This results into blocking the Fe catalytic sites leading to lower C and O diffusion to the bulk of the sample.Ībstract: Field-effect biosensors (bioFETs) offer a novel way to measure the kinetics of biomolecular events such as protein function and DNA hybridization at the single-molecule level on a wide range of time scales.įield-effect biosensors (bioFETs) offer a novel way to measure the kinetics of biomolecular events such as protein function and DNA hybridization at the single-molecule level on a wide range of time scales. At later stage, the formation of oxide scale leads to an elevated concentration of H2O/OH molecules on the surface due to the decrease in Fe affinity to dissociate water. We demonstrate that the presence of water on a clean Fe surface promotes different catalytic reactions at the beginning of the simulations that boost the C, H, O diffusion into the sample. ![]() The reactions happening in the sample at different water concentrations and at different time frames are explored. To simulate carbon monoxide (CO) dissociation followed by carbon diffusion, we employ an extended-ReaxFF potential that allows accounting for both the high C atoms coordination in bulk iron as well as the lower C coordination at the iron surface and interfaces. ![]() We conduct reactive molecular dynamics simulations of multi-grain iron systems exposed to carburizing gas mixtures to investigate the effect of water content on metal dusting corrosion. In spite of considerable attention to this process, many questions remain about its origin. ![]() Abstract: Constituents of syngas, such as water, carbon monoxide and sulfides, can cause the degradation of the steel pipes they move through, leading to carbon dusting and corrosion. ![]()
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