Search results for "Note"
showing 10 items of 10709 documents
Atomistic Simulations of Functional Au_{144}(SR)_{60} Gold Nanoparticles in Aqueous Environment
2012
Charged monolayer-protected gold nanoparticles (AuNPs) have been studied in aqueous solution by performing atomistic molecular dynamics simulations at physiological temperature (310 K). Particular attention has been paid to electrostatic properties that modulate the formation of a complex comprised of the nanoparticle together with surrounding ions and water. We focus on Au-144 nanoparticles that comprise a nearly spherical Au core (diameter similar to 2 nm), a passivating Au-S interface, and functionalized alkanethiol chains. Cationic and anionic AuNPs have been modeled with amine and carboxyl terminal groups and Cl-/Na+ counterions, respectively. The radial distribution functions show tha…
Suppression of new particle formation from monoterpene oxidation by NO<sub>x</sub>
2014
Abstract. The impact of nitrogen oxides (NOx = NO + NO2) on new particle formation (NPF) and on photochemical ozone production from real plant volatile organic compound (BVOC) emissions was studied in a laboratory setup. At high NOx conditions ([BVOC] / [NOx] < 7, [NOx] > 23 ppb) new particle formation was suppressed. Instead, photochemical ozone formation was observed resulting in higher hydroxyl radical (OH) and lower nitrogen monoxide (NO) concentrations. When [NO] was reduced back to levels below 1 ppb by OH reactions, NPF was observed. Adding high amounts of NOx caused NPF to be slowed by orders of magnitude compared to analogous experiments at low NOx conditions ([NOx] ~300 ppt)…
On-Surface Synthesis of Oligo(indenoindene)
2020
Fully conjugated ladder polymers (CLP) possess unique optical and electronic properties, and are considered promis-ing materials for applications in (opto)electronic devices. Poly(indenoindene) is a CLP consisting of an alternating array of five- and six-membered rings, which has remained elusive so far. Here, we report an on-surface synthesis of oligo(indenoindene) on Au(111). Its structure and a low elec-tronic bandgap have been elucidated by low-temperature scanning tunneling microscopy and spectroscopy and non-contact atomic force microscopy, complemented by density functional theory calculations. Achieving defect-free seg-ments of oligo(indenoindene) offers an exclusive insight into th…
Increased Acid Dissociation at the Quartz/Water Interface.
2018
As shown by a quite significant amount of literature, acids at the water surface tend to be “less” acid, meaning that their associated form is favored over the conjugated base. What happens at the solid/liquid interface? In the case of the silica/water interface, we show how the acidity of adsorbed molecules can instead increase. Using a free energy perturbation approach in combination with electronic structure-based molecular dynamics simulations, we show how the acidity of pyruvic acid at the quartz/water interface is increased by almost two units. Such increased acidity is the result of the specific microsolvation at the interface and, in particular, of the stabilization of the deprotona…
Considering lithium-ion battery 3D-printing via thermoplastic material extrusion and polymer powder bed fusion
2021
Abstract In this paper, the ability to 3D print lithium-ion batteries through Pmnbspace thermoplastic material extrusion and polymer powder bed fusion is considered. Focused on the formulation of positive electrodes composed of polypropylene, LiFePO4 as active material, and conductive additives, advantages and drawbacks of both additive manufacturing technologies, are thoroughly discussed from the electrochemical, electrical, morphological and mechanical perspectives. Based on these preliminary results, strategies to further optimize the electrochemical performances are proposed. Through a comprehensive modeling study, the enhanced electrochemical suitability at high current densities of va…
Total synthesis of the monoterpenes (−)-mintlactone and (+)-isomintlactone
1992
Abstract The first total stereodirected synthesis of the monoterpenes (−)-mintlactone and (+)-isomintlactone from the same chiral starting product is described. A stereoselective, radical-mediated ring closure was the key step in both syntheses.
Hydrolytic degradation of PLA/Posidonia Oceanica green composites: A simple model based on starting morpho-chemical properties
2021
Abstract In this work, we studied the degradability of PLA-based biocomposites containing Posidonia Oceanica flour at different loading levels and aspect ratios. Hydrolytic tests were carried out in neutral (pH = 7.4) and alkaline (pH = 10) environment. Time-dependent evolution of some key features, including residual mass and solution uptake, was monitored, and correlated with the changes observed in both morphology and chemical structure of the matrix. The results pointed out that biocomposites degraded much faster than neat PLA in both conditions, up to lose 70% of their initial weight after 1000 h immersion. A complex mechanism was unveiled, evidencing the crucial role of the fillers, c…
Novel Polycaprolactone Nanocomposites Containing Thymol of Interest in Antimicrobial Film and Coating Applications
2008
It is well-known that the nanocomposites technology can significantly enhance, among others, the thermal, mechanical, and barrier properties of plastics. It is also known that most bioplastics, including the thermoplastic biopolymers, have lower than desired levels for certain properties which makes their use in certain packaging applications problematic. The combination of active technologies such as antimicrobials and nanotechnologies such as nanocomposites can synergistically lead to bioplastic formulations with balanced properties and functionalities for their implementation in packaging applications. The present work presents the development and characterization of novel nanocomposite…
ChemInform Abstract: Carbohydrate Nanocarriers in Biomedical Applications: Functionalization and Construction
2015
The specific targeting of either tumor cells or immune cells in vivo by carefully designed and appropriately surface-functionalized nanocarriers may become an effective therapeutic treatment for a variety of diseases. Carbohydrates, which are prominent biomolecules, have shown their outstanding ability in balancing the biocompatibility, stability, biodegradability, and functionality of nanocarriers. The recent applications of sugar (mono/oligosaccharides and/or polysaccharides) for the development of nanomedicines are summarized in this review, including the application of carbohydrates for the surface-functionalization of various nanocarriers and for the construction of the nanocarrier its…
Aminofunctional polyethers: smart materials for applications in solution and on surfaces
2013
In recent years, biocompatible polyethers with multi-aminofunctionality have been used for a variety of applications in different fields. Both established and recently developed synthesis strategies for such polymers and applications as stimuli-responsive materials, non-viral vectors, shell crosslinked micelles and for surface functionalization are reviewed. The intriguing potential of such materials is due to both polyether and polyamine components and can thus be readily tuned by the copolymer microstructure and composition. © 2013 Society of Chemical Industry