Molecular simulations of MEMS and membrane coatings (PECASE).

The goal of this Laboratory Directed Research & Development (LDRD) effort was to design, synthesize, and evaluate organic-inorganic nanocomposite membranes for solubility-based separations, such as the removal of higher hydrocarbons from air streams, using experiment and theory. We synthesized membranes by depositing alkylchlorosilanes on the nanoporous surfaces of alumina substrates, using techniques from the self-assembled monolayer literature to control the microstructure. We measured the permeability of these membranes to different gas species, in order to evaluate their performance in solubility-based separations. Membrane design goals were met by manipulating the pore size, alkyl group size, and alkyl surface density. We employed molecular dynamics simulation to gain further understanding of the relationship between membrane microstructure and separation performance

Generic Mechanism of Emergence of Amyloid Protofilaments from Disordered Oligomeric aggregates

The presence of oligomeric aggregates, which is often observed during the process of amyloid formation, has recently attracted much attention since it has been associated with neurodegenerative conditions such as Alzheimer's and Parkinson's diseases. We provide a description of a sequence-indepedent mechanism by which polypeptide chains aggregate by forming metastable oligomeric intermediate states prior to converting into fibrillar structures. Our results illustrate how the formation of ordered arrays of hydrogen bonds drives the formation of beta-sheets within the disordered oligomeric aggregates that form early under the effect of hydrophobic forces. Initially individual beta-sheets form with random orientations, which subsequently tend to align into protofilaments as their lengths increases. Our results suggest that amyloid aggregation represents an example of the Ostwald step rule of first order phase transitions by showing that ordered cross-beta structures emerge preferentially from disordered compact dynamical intermediate assemblies.Comment: 14 pages, 4 figure

Eco-friendly facile synthesis of Co3O4-Pt nanorods for ethylene detection towards fruit quality monitoring

Ethylene, a biomarker widely employed for evaluating fruit ripening during storage, exists at extremely low concentrations. Therefore a gas sensor with high sensitivity and a sub-ppm detection limit is needed. In this work, porous Co3O4 nanorods were synthesized through a hydrothermal method involving Co(NO3)2, Na2C2O4, H2O and ethylene glycol (EG), followed by annealing at 400 degrees C in air. The surface of the porous Co3O4 nanorods was functionalized with Pt nanoparticles to enhance the ethylene sensing performance. The effect of Co3O4 surface functionalisation with Pt nanoparticles was investigated by adding different amounts of nanoparticles. The sensor's outstanding performance at the optimum working temperature of 250 degrees C is attributed to the synergy between the high catalytic activity of Pt nanoparticles and the extensive surface area of the porous Co3O4 nanorods. Compared to pure Co3O4, the 0.031 wt% Pt sensor showed better ethylene sensing performance with a response 3.4 times that of pristine Co3O4. The device also demonstrated high selectivity, repeatability, long-term stability and a detection limit of 0.13 ppm for ethylene, which is adequate for fruit quality monitoring. The gas sensing mechanism of porous Co3O4 nanorods and the influence of Pt decoration on sensor performance are discussed