Search results for "note"

Kohn-Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory An Efficient Tool for Analyzing Plasmonic Excitations

2017

The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles. Compared to the widely adopted linear-response TDDFT approaches based on, e.g., the Casida equations, RT-TDDFT appears, however, lacking efficient analysis methods. This applies in particular to a decomposition of the response in the basis of the underlying single-electron states. In this work, we overcome this limitation by developing an analysis method for obtaining the Kohn-Sham electron-hole decomposition in RT-TDDFT. We demonstrate the equivalence between the developed method and the Casida approach by a be…

Fracture and fatigue of titanium narrow dental implants: New trends in order to improve the mechanical response

2019

Sixty-four fractured commercially pure titanium (cp-Ti) narrow dental implants (NDIs) with similar macrogeometry and connection designs were studied after different implantation times in humans in order to determine their reliability and to evaluate the causes of the fracture. These NDIs were compared with other similar implants, made with alloyed titanium with 15% Zr and with 12% strained titanium. Original implants were tested under static and fatigue conditions, simulating the tri-axial loads in the mouth by means of a Bionix hydraulic test machine. Fractography was studied using field-emission scanning electron microscopy (FSEM). The results showed that cp-Ti NDI exhibits low strength f…

Solution processes for plastic thin film transistors

2009

Toward Sustainable PLA-Based Multilayer Complexes with Improved Barrier Properties

2019

Poly(lactic acid) or PLA is currently considered as one of the most promising substitutes of conventional plastics, with low environmental impact, especially for food packaging applications. Nevertheless, some drawbacks, such as high permeability to oxygen, are still limiting its industrial applications. The objective of this study was to highly increase the oxygen barrier performance of PLA without compromising its sustainable nature and following the principles of circular economy perspective. Coproducts coming from mill industries, such as wheat gluten proteins (WG), were used to produce PLA-WG-PLA multilayer complexes with improved barrier performance. Different technologies of industri…

Self-Consistent Charge Density-Functional Tight-Binding Parametrization for Pt–Ru Alloys

2017

We present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn-Sham density-functional theory (DFT) calculations. Extensive simulations of a testing set of PtRu alloy nanoclusters show that this SCC-DFTB scheme is capable of capturing cluster formation energies with high accuracy relative to DFT calculations. The new SCC-DFTB parametrization is employed within a genetic algorithm to search for global minima of PtRu clusters in the range of 13-81 atoms and the emergence of Ru-core/Pt-shell structures at intermediate alloy compositions, consi…

De la terminologie de l'énergie et des transports à l'ethnoterminologie appliquée à l'entreprise Michelin

2012

International audience

Toward Quaternary QCA : Novel Majority and XOR Fuzzy Gates

2022

As an emerging nanotechnology, quantum-dot cellular automata (QCA) has been considered an alternative to CMOS technology that suffers from problems such as leakage current. Moreover, QCA is suitable for multi-valued logic due to the simplicity of implementing fuzzy logic in a way much easier than CMOS technology. In this paper, a quaternary cell is proposed with two isolated layers because of requiring three particles to design this quaternary cell. Moreover, due to the instability of the basic gates, the three particles cannot be placed in one layer. The first layer of the proposed two-layer cell includes a ternary cell and the second one includes a binary cell. It is assumed that the over…

Polypropylene/polyhedral oligomeric silsesquioxane nanocomposites – study of free volumes, crystallinity degree and mass flow rate

2016

Nanokompozyty polipropylen/poliedryczne oligomeryczne silseskwioksany (PP/POSS) przygotowano metodą mieszania w stanie stopionym polimeru. Wpływ struktury oraz ilości zastosowanych nanonapełniaczy POSS na objętości swobodne w polipropylenie określono z zastosowaniem spektroskopii czasów życia pozytonów (PALS). Ustalono zależności pomiędzy parametrami PALS: czasem życia o-Ps (τ3) i natężeniem (I3) składowej o-Ps oraz wartościami stopnia krystaliczności (Xc ) i masowego wskaźnika szybkości płynięcia (MFR) badanych materiałów. Obecność nanonapełniaczy POSS wpłynęła na liczbę i rozmiary objętości swobodnych w polimerze, co spowodowało zmianę mikrostruktury osnowy polipropylenowej. Wraz ze zwięk…

Effects of Polyacrylic Acid Pre-Treatment on Bonded-Dentine Interfaces Created with a Modern Bioactive Resin-Modified Glass Ionomer Cement and Subjec…

2018

Objectives: Resin-modified glass ionomer cements (RMGIC) are considered excellent restorative materials with unique therapeutic and anti-cariogenic activity. However, concerns exist regarding the use of polyacrylic acid as a dentine conditioner as it may influence the bonding performance of RMGIC. The aim of this study was to evaluate the effect of different protocols for cycling mechanical stress on the bond durability and interfacial ultramorphology of a modern RMGIC applied to dentine pre-treated with/without polyacrylic acid conditioner (PAA). Methods: The RMGIC was applied onto human dentine specimens prepared with silicon-carbide (SiC) abrasive paper with or without the use of a PAA c…

Design of New Polyaspartamide Copolymers for siRNA Delivery in Antiasthmatic Therapy

2020

Here, a novel protonable copolymer was realized for the production of polyplexes with a siRNA (inhibitor of STAT6 expression in asthma), with the aim of a pulmonary administration. The polycation was synthesized by derivatization of &alpha