1,589 research outputs found
Non-adiabatic Kohn-anomaly in a doped graphene monolayer
We compute, from first-principles, the frequency of the E2g, Gamma phonon
(Raman G-band) of graphene, as a function of the charge doping. Calculations
are done using i) the adiabatic Born-Oppenheimer approximation and ii)
time-dependent perturbation theory to explore dynamic effects beyond this
approximation. The two approaches provide very different results. While, the
adiabatic phonon frequency weakly depends on the doping, the dynamic one
rapidly varies because of a Kohn anomaly. The adiabatic approximation is
considered valid in most materials. Here, we show that doped graphene is a
spectacular example where this approximation miserably fails.Comment: 5 pages, 3 figures, Accepted by Phys. Rev. Let
An adaptive stigmergy-based system for evaluating technological indicator dynamics in the context of smart specialization
Regional innovation is more and more considered an important enabler of
welfare. It is no coincidence that the European Commission has started looking
at regional peculiarities and dynamics, in order to focus Research and
Innovation Strategies for Smart Specialization towards effective investment
policies. In this context, this work aims to support policy makers in the
analysis of innovation-relevant trends. We exploit a European database of the
regional patent application to determine the dynamics of a set of technological
innovation indicators. For this purpose, we design and develop a software
system for assessing unfolding trends in such indicators. In contrast with
conventional knowledge-based design, our approach is biologically-inspired and
based on self-organization of information. This means that a functional
structure, called track, appears and stays spontaneous at runtime when local
dynamism in data occurs. A further prototyping of tracks allows a better
distinction of the critical phenomena during unfolding events, with a better
assessment of the progressing levels. The proposed mechanism works if
structural parameters are correctly tuned for the given historical context.
Determining such correct parameters is not a simple task since different
indicators may have different dynamics. For this purpose, we adopt an
adaptation mechanism based on differential evolution. The study includes the
problem statement and its characterization in the literature, as well as the
proposed solving approach, experimental setting and results.Comment: mail: [email protected]
Polyhydroxyalkanoate (PHA): Review of synthesis, characteristics, processing and potential applications in packaging
Polyhydroxyalkanoates (PHAs) are gaining increasing attention in the biodegradable polymer market due to their promising properties such as high biodegradability in different environments, not just in composting plants, and processing versatility. Indeed among biopolymers, these biogenic polyesters represent a potential sustainable replacement for fossil fuel-based thermoplastics. Most commercially available PHAs are obtained with pure microbial cultures grown on renewable feedstocks (i.e. glucose) under sterile conditions but recent research studies focus on the use of wastes as growth media. PHA can be extracted from the bacteria cell and then formulated and processed by extrusion for production of rigid and flexible plastic suitable not just for the most assessed medical applications but also considered for applications including packaging, moulded goods, paper coatings, non-woven fabrics, adhesives, films and performance additives. The present paper reviews the different classes of PHAs, their main properties, processing aspects, commercially available ones, as well as limitations and related improvements being researched, with specific focus on potential applications of PHAs in packaging
First principles calculation of vibrational Raman spectra in large systems: signature of small rings in crystalline SiO2
We present an approach for the efficient calculation of vibrational Raman
intensities in periodic systems within density functional theory. The Raman
intensities are computed from the second order derivative of the electronic
density matrix with respect to a uniform electric field. In contrast to
previous approaches, the computational effort required by our method for the
evaluation of the intensities is negligible compared to that required for the
calculation of vibrational frequencies. As a first application, we study the
signature of 3- and 4-membered rings in the the Raman spectra of several
polymorphs of SiO2, including a zeolite having 102 atoms per unit cell.Comment: 4 pages, 2 figures, revtex4 Minor corrections; accepted in Phys. Rev.
Let
Structure and stability of graphene nanoribbons in oxygen, carbon dioxide, water, and ammonia
We determine, by means of density functional theory, the stability and the
structure of graphene nanoribbon (GNR) edges in presence of molecules such as
oxygen, water, ammonia, and carbon dioxide. As in the case of
hydrogen-terminated nanoribbons, we find that the most stable armchair and
zigzag configurations are characterized by a non-metallic/non-magnetic nature,
and are compatible with Clar's sextet rules, well known in organic chemistry.
In particular, we predict that, at thermodynamic equilibrium, neutral GNRs in
oxygen-rich atmosphere should preferentially be along the armchair direction,
while water-saturated GNRs should present zigzag edges. Our results promise to
be particularly useful to GNRs synthesis, since the most recent and advanced
experimental routes are most effective in water and/or ammonia-containing
solutions.Comment: accepted for publication in PR
Structure, Stability, Edge States and Aromaticity of Graphene Ribbons
We determine the stability, the geometry, the electronic and magnetic
structure of hydrogen-terminated graphene-nanoribbons edges as a function of
the hydrogen content of the environment by means of density functional theory.
Antiferromagnetic zigzag ribbons are stable only at extremely-low ultra-vacuum
pressures. Under more standard conditions, the most stable structures are the
mono- and di-hydrogenated armchair edges and a zigzag edge reconstruction with
one di- and two mono-hydrogenated sites. At high hydrogen-concentration
``bulk'' graphene is not stable and spontaneously breaks to form ribbons, in
analogy to the spontaneous breaking of graphene into small-width nanoribbons
observed experimentally in solution. The stability and the existence of exotic
edge electronic-states and/or magnetism is rationalized in terms of simple
concepts from organic chemistry (Clar's rule)Comment: 4 pages, 3 figures, accepted for publication by Physical Review
Letter
PHB-rich biomass and BioH2 production by means of photosynthetic microorganisms
Polyhydroxyalkanoates (PHAs) are a family of biopolyesters produced by many bacteria as intracellular
storage carbon and energy source. Poly-β-hydroxybutyrate (PHB) is probably the most common type of PHA.
It is biodegradable and renewable, with relevant thermoplastic properties along with adjustable thermal and
mechanical properties. The thermoplastic properties of PHB and its biodegradability make it a potential
alternative to petroleum-based plastics. Several microorganisms growing in the dark and/or in the light
produce PHB. The polymer is mainly accumulated in the cytoplasm of cells when microorganisms are growing
under conditions of stress. If purple non-sulfur photosynthetic bacteria (PNSB) are grown under nitrogen
starvation conditions, a photoevolution of molecular hydrogen occurs as well. The PHB amount increases
when carbon and energy sources are in excess, but the growth is limited, for example, by the lack of a
nitrogen, phosphorous or sulfur source. This work deals the possibility of producing PHAs by photosynthetic
microorganisms belonging to cyanobacteria and PNSB. Different culture broths, with and without organic
carbon sources, were investigated to maximize PHA production by photosynthetic microorganisms. An
unbalanced agro-industrial wastewater has been also investigated in the present study. It concerns the olive
mill wastewater (OMW) containing significant reusable carbon fractions suitable for an eco-efficient
valorization by feeding photosynthetic processes. The maximum PHA concentration in a cyanobacterium drybiomass
was 317 mg/L, when growing cells in a medium with a low content of acetic acid (LAC). In PNSB drybiomass
the maximum PHB content was 215 mg/L, when growing PNSB in a synthetic medium. A
simultaneous H2 co-production (1,295 mL/L of culture) was cumulated as well, at the end of the process
Thermoplastic Blends Based on Poly(Butylene Succinate-co-Adipate) and Different Collagen Hydrolysates from Tanning Industry: I—Processing and Thermo-mechanical Properties
In this study, blends of a biodegradable thermoplastic polyester, poly (butylene succinate-co-adipate) (PBSA) with two different raw hydrolyzed collagens (HCs), derived from the tannery industry, were investigated in terms of processability, rheological, thermal and mechanical properties. HCs, obtained by alkaline (HCa) and enzymatic (HCe) hydrolysis of the solid wastes generated during the shaving of the tanned leather, were used in PBSA/HC blends, up to 20 wt% of HC, produced by melting extrusion and processed by injection molding. All the blends up to 20 wt% HCs resulted suitable for the injection molding obtaining flexible molded specimens with good tensile properties. The different secondary structure of the two HCs influenced the rheology, morphology and mechanical properties of the produced blends. In particular, HCa, due its higher content of oligopeptides and free amino-acids, showed a good compatibility with the polymeric matrix acting as a plasticizer with consequent reduction of melt viscosity with increasing its loading. The molded dog-bones specimens containing 20 wt% HCa showed a value of elongation at break of 810%. While, HCe, due its higher presence of b-sheet structures, behaved as organic filler, showing a poor interfacial interaction with PBSA with consequent decrease of the tensile properties with increasing its loading. The good processability and satisfactory mechanical properties obtained encourage the use of both investigated collagen hydrolysates in the production of thermoplastic blends and relative molded products for applications in agriculture and plant nurseries, such as pots or small containers with fertilizing properties, due the presence of HCs
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