20,707 research outputs found
Soft self-assembled nanoparticles with temperature-dependent properties
The fabrication of versatile building blocks that are reliably self-assemble
into desired ordered and disordered phases is amongst the hottest topics in
contemporary material science. To this end, microscopic units of varying
complexity, aimed at assembling the target phases, have been thought, designed,
investigated and built. Such a path usually requires laborious fabrication
techniques, especially when a specific funcionalisation of the building blocks
is required. Telechelic star polymers, i.e., star polymers made of a number
of di-block copolymers consisting of solvophobic and solvophilic monomers
grafted on a central anchoring point, spontaneously self-assemble into soft
patchy particles featuring attractive spots (patches) on the surface. Here we
show that the tunability of such a system can be widely extended by controlling
the physical and chemical parameters of the solution. Indeed, at fixed external
conditions the self-assembly behaviour depends only on the number of arms
and/or on the ratio of solvophobic to solvophilic monomers. However, changes in
temperature and/or solvent quality makes it possible to reliably change the
number and size of the attractive patches. This allows to steer the mesoscopic
self-assembly behaviour without modifying the microscopic constituents.
Interestingly, we also demonstrate that diverse combinations of the parameters
can generate stars with the same number of patches but different radial and
angular stiffness. This mechanism could provide a neat way of further
fine-tuning the elastic properties of the supramolecular network without
changing its topology.Comment: 8 pages, 7 figures. Submitted to Nanoscal
A graph theoretical analysis of the energy landscape of model polymers
In systems characterized by a rough potential energy landscape, local
energetic minima and saddles define a network of metastable states whose
topology strongly influences the dynamics. Changes in temperature, causing the
merging and splitting of metastable states, have non trivial effects on such
networks and must be taken into account. We do this by means of a recently
proposed renormalization procedure. This method is applied to analyze the
topology of the network of metastable states for different polypeptidic
sequences in a minimalistic polymer model. A smaller spectral dimension emerges
as a hallmark of stability of the global energy minimum and highlights a
non-obvious link between dynamic and thermodynamic properties.Comment: 15 pages, 15 figure
Anti-transpirant effects on vine physiology, berry and wine composition of cv. Aglianico (Vitis vinifera L.) Grown in South Italy
In viticulture, global warming requires reconsideration of current production models. At the base of this need there are some emerging phenomena: modification of phenological phases; acceleration of the maturation process of grapes, with significant increases in the concentration of sugar musts; decoupling between technological grape maturity and phenolic maturity. The aim of our study was to evaluate the effect of a natural anti-transpirant on grapevine physiology, berry, and wine composition of Aglianico cultivar. For two years, Aglianico vines were treated at veraison with the anti-transpirant Vapor Gard and compared with a control sprayed with only water. A bunch thinning was also applied to both treatments. The effectiveness of Vapor Gard were assessed through measurements of net photosynthesis and transpiration and analyzing the vegetative, productive and qualitative parameters. The results demonstrate that the application of antitranspirant reduced assimilation and transpiration rate, stomatal conductance, berry sugar accumulation, and wine alcohol content. No significant differences between treatments were observed for other berry and wine compositional parameters. This method may be a useful tool to reduce berry sugar content and to produce wines with a lower alcohol content
The {\it ab initio} calculation of spectra of open shell diatomic molecules
The spectra (rotational, rotation-vibrational or electronic) of diatomic
molecules due to transitions involving only closed-shell ()
electronic states follow very regular, simple patterns and their theoretical
analysis is usually straightforward. On the other hand, open-shell electronic
states lead to more complicated spectral patterns and, moreover, often appear
as a manifold of closely lying electronic states, leading to perturbations with
even larger complexity. This is especially true when at least one of the atoms
is a transition metal. Traditionally these complex cases have been analysed
using approaches based on perturbation theory, with semi-empirical parameters
determined by fitting to spectral data.
Recently the needs of two rather diverse scientific areas have driven the
demand for improved theoretical models of open-shell diatomic systems based on
an \emph{ab initio} approach, these areas are ultracold chemistry and the
astrophysics of "cool" stars, brown dwarfs and most recently extrasolar
planets. However, the complex electronic structure of these molecules combined
with the accuracy requirements of high-resolution spectroscopy render such an
approach particularly challenging. This review describes recent progress in
developing methods for directly solving the effective Schr\"odinger equation
for open-shell diatomic molecules, with a focus on molecules containing a
transtion metal. It considers four aspects of the problem: 1. The electronic
structure problem, 2. Non-perturbative treatments of the curve couplings, 3.
The solution of the nuclear motion Schr\"odinger equation, 4. The generation of
accurate electric dipole transition intensities. Examples of applications are
used to illustrate these issues.Comment: Topical Revie
Duo: a general program for calculating spectra of diatomic molecules
Duo is a general, user-friendly program for computing rotational,
rovibrational and rovibronic spectra of diatomic molecules. Duo solves the
Schr\"{o}dinger equation for the motion of the nuclei not only for the simple
case of uncoupled, isolated electronic states (typical for the ground state of
closed-shell diatomics) but also for the general case of an arbitrary number
and type of couplings between electronic states (typical for open-shell
diatomics and excited states). Possible couplings include spin-orbit, angular
momenta, spin-rotational and spin-spin. Corrections due to non-adiabatic
effects can be accounted for by introducing the relevant couplings using
so-called Born-Oppenheimer breakdown curves.
Duo requires user-specified potential energy curves and, if relevant, dipole
moment, coupling and correction curves. From these it computes energy levels,
line positions and line intensities. Several analytic forms plus interpolation
and extrapolation options are available for representation of the curves. Duo
can refine potential energy and coupling curves to best reproduce reference
data such as experimental energy levels or line positions. Duo is provided as a
Fortran 2003 program and has been tested under a variety of operating systems
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