177 research outputs found
Understanding the nucleation mechanisms of Carbon Nanotubes in catalytic Chemical Vapor Deposition
The nucleation of carbon caps on small nickel clusters is studied using a
tight binding model coupled to grand canonical Monte Carlo simulations. It
takes place in a well defined carbon chemical potential range, when a critical
concentration of surface carbon atoms is reached. The solubility of carbon in
the outermost Ni layers, that depends on the initial, crystalline or
disordered, state of the catalyst and on the thermodynamic conditions, is
therefore a key quantity to control the nucleation
Importance of carbon solubility and wetting properties of nickel nanoparticles for single wall nanotube growth
Optimized growth of Single Wall Carbon Nanotubes requires a full knowledge of
the actual state of the catalyst nanoparticle and its interface with the tube.
Using Tight Binding based atomistic computer simulations, we calculate carbon
adsorption isotherms on nanoparticles of nickel, a typical catalyst, and show
that carbon solubility increases for smaller nanoparticles that are either
molten or surface molten under experimental conditions. Increasing carbon
content favors the dewetting of Ni nanoparticles with respect to sp2 carbon
walls, a necessary property to limit catalyst encapsulation and deactivation.
Grand Canonical Monte Carlo simulations of the growth of tube embryos show that
wetting properties of the nanoparticles, controlled by carbon solubility, are
of fundamental importance to enable the growth, shedding a new light on the
growth mechanisms
Understanding amorphous phase-change materials from the viewpoint of Maxwell rigidity
Phase-change materials (PCMs) are the subject of considerable interest
because they have been recognized as potential active layers for
next-generation non-volatile memory devices, known as Phase Change Random
Access Memories (PRAMs). By analyzing First Principles Molecular Dynamics
simulations we develop a new method for the enumeration of mechanical
constraints in the amorphous phase and show that the phase diagram of the most
popular system (Ge-Sb-Te) can be split into two compositional regions having a
well-defined mechanical character: a Tellurium rich flexible phase, and a
stressed rigid phase that encompasses the known PCMs. This sound atomic scale
insight should open new avenues for the understanding of PCMs and other complex
amorphous materials from the viewpoint of rigidity.Comment: 5 pages, 4 figures in EP
A randomised feasibility study of serial magnetic resonance imaging to reduce treatment times in Charcot neuroarthropathy in people with diabetes (CADOM): A protocol
Background Charcot neuroarthropathy is a complication of peripheral neuropathy associated with diabetes which most frequently affects the lower limb. It can cause fractures and dislocations within the foot, which may progress to deformity and ulceration. Recommended treatment is immobilisation and offloading, with a below knee non-removable cast or boot. Duration of treatment varies from six months to more than one year. Small observational studies suggest that repeated assessment with Magnetic Resonance Imaging improves decision making about when to stop treatment, but this has not been tested in clinical trials. This study aims to explore the feasibility of using serial Magnetic Resonance Imaging without contrast in the monitoring of Charcot neuroarthropathy to reduce duration of immobilisation of the foot. A nested qualitative study aims to explore participants’ lived experience of Charcot neuroarthropathy and of taking part in the feasibility study. Methods We will undertake a two arm, open study, and randomise 60 people with a suspected or confirmed diagnosis of Charcot neuroarthropathy from five NHS, secondary care multidisciplinary Diabetic Foot Clinics across England. Participants will be randomised 1:1 to receive Magnetic Resonance Imaging at baseline and remission up to 12 months, with repeated foot temperature measurements and x-rays (standard care plus), or standard care plus with additional three-monthly Magnetic Resonance Imaging until remission up to 12 months (intervention). Time to confirmed remission of Charcot neuroarthropathy with off-loading treatment (days) and its variance will be used to inform sample size in a full-scale trial. We will look for opportunities to improve the protocols for monitoring techniques and the clinical, patient centred, and health economic measures used in a future study. For the nested qualitative study, we will invite a purposive sample of 10-14 people able to offer maximally varying experiences from the feasibility study to take part in semi-structured interviews to be analysed using thematic analysis. Discussion The study will inform the decision whether to proceed to a full-scale trial. It will also allow deeper understanding of the lived experience of Charcot neuroarthropathy, and factors that contribute to engagement in management and contribute to the development of more effective patient centred strategies. Trial registration ISRCTN, ISRCTN, 74101606. Registered on 6 November 2017, http://www.isrctn.com/ISRCTN74101606?q=CADom&filters=&sort=&offset=1&totalResults=1&page=1&pageSize=10&searchType=basic-searc
A deep learning approach for determining the chiral indices of carbon nanotubes from high-resolution transmission electron microscopy images
Chiral indices determine important properties of carbon nanotubes (CNTs).
Unfortunately, their determination from high-resolution transmission electron
microscopy (HRTEM) images, the most accurate method for assigning chirality, is
a tedious task. We develop a Convolutional Neural Network that automatizes this
process. A large and realistic training data set of CNT images is obtained by
means of atomistic computer simulations coupled with the multi-slice approach
for image generation. In most cases, results of the automated assignment are in
excellent agreement with manual classification, and the origin of failures is
identified. The current approach, which combines HRTEM imaging and deep
learning algorithms allows the analysis of a statistically significant number
of HRTEM images of carbon nanotubes, paving the way for robust estimates of
experimental chiral distributions.Comment: for use of the discussed computer code, please contact the
corresponding autho
La primauté du droit : la situation des immigrants et des réfugiés en droit canadien au regard des Chartes et des textes internationaux
The « rule of law » which for a long time was considered as an unwritten part of the Constitution now enjoys full constitutional status. Its enshrining in the preamble of the Canadian Charter sheds considerable light on the manner in which the rights and freedoms of the Charter should be perceived. The author opens his discussion by examining the impact that the constitutionalization of the « rule of law » has had on immigrants and refugees in Canada. As the Immigration Act of 1976 confers numerous discretionary powers which could result in their abusive use, the author analyses how the Human Rights charters applicable in Canada and in Quebec can insure the legal protection of immigrants and refugees. In the second part of his study, the author discusses the principal international texts ratified by Canada which have as their purpose the protection of the rights of immigrants and refugees. As international law is not « self-enforcing » in Canada, the author shows how the internal legal community conforms to the international obligations contracted by Canada
On Invariant Notions of Segre Varieties in Binary Projective Spaces
Invariant notions of a class of Segre varieties \Segrem(2) of PG(2^m - 1,
2) that are direct products of copies of PG(1, 2), being any positive
integer, are established and studied. We first demonstrate that there exists a
hyperbolic quadric that contains \Segrem(2) and is invariant under its
projective stabiliser group \Stab{m}{2}. By embedding PG(2^m - 1, 2) into
\PG(2^m - 1, 4), a basis of the latter space is constructed that is invariant
under \Stab{m}{2} as well. Such a basis can be split into two subsets whose
spans are either real or complex-conjugate subspaces according as is even
or odd. In the latter case, these spans can, in addition, be viewed as
indicator sets of a \Stab{m}{2}-invariant geometric spread of lines of PG(2^m
- 1, 2). This spread is also related with a \Stab{m}{2}-invariant
non-singular Hermitian variety. The case is examined in detail to
illustrate the theory. Here, the lines of the invariant spread are found to
fall into four distinct orbits under \Stab{3}{2}, while the points of PG(7,
2) form five orbits.Comment: 18 pages, 1 figure; v2 - version accepted in Designs, Codes and
Cryptograph
A tight-binding potential for atomistic simulations of carbon interacting with transition metals: Application to the Ni-C system
We present a tight-binding potential for transition metals, carbon, and
transition metal carbides, which has been optimized through a systematic
fitting procedure. A minimal basis, including the s, p electrons of carbon and
the d electrons of the transition metal, is used to obtain a transferable
tight-binding model of the carbon-carbon, metal-metal and metal-carbon
interactions applicable to binary systems. The Ni-C system is more specifically
discussed. The successful validation of the potential for different atomic
configurations indicates a good transferability of the model and makes it a
good choice for atomistic simulations sampling a large configuration space.
This approach appears to be very efficient to describe interactions in systems
containing carbon and transition metal elements
Structure and relaxations in liquid and amorphous Selenium
We report a molecular dynamics simulation of selenium, described by a
three-body interaction. The temperatures T_g and T_c and the structural
properties are in agreement with experiment. The mean nearest neighbor
coordination number is 2.1. A small pre-peak at about 1 AA^-1 can be explained
in terms of void correlations. In the intermediate self-scattering function,
i.e. the density fluctuation correlation, classical behavior, alpha- and
beta-regimes, is found. We also observe the plateau in the beta-regime below
T_g. In a second step, we investigated the heterogeneous and/or homogeneous
behavior of the relaxations. At both short and long times the relaxations are
homogeneous (or weakly heterogeneous). In the intermediate time scale, lowering
the temperature increases the heterogeneity. We connect these different domains
to the vibrational (ballistic), beta- and alpha-regimes. We have also shown
that the increase in heterogeneity can be understood in terms of relaxations
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