460 research outputs found
Molecular dynamics simulations of lead clusters
Molecular dynamics simulations of nanometer-sized lead clusters have been
performed using the Lim, Ong and Ercolessi glue potential (Surf. Sci. {\bf
269/270}, 1109 (1992)). The binding energies of clusters forming crystalline
(fcc), decahedron and icosahedron structures are compared, showing that fcc
cuboctahedra are the most energetically favoured of these polyhedral model
structures. However, simulations of the freezing of liquid droplets produced a
characteristic form of ``shaved'' icosahedron, in which atoms are absent at the
edges and apexes of the polyhedron. This arrangement is energetically favoured
for 600-4000 atom clusters. Larger clusters favour crystalline structures.
Indeed, simulated freezing of a 6525-atom liquid droplet produced an imperfect
fcc Wulff particle, containing a number of parallel stacking faults. The
effects of temperature on the preferred structure of crystalline clusters below
the melting point have been considered. The implications of these results for
the interpretation of experimental data is discussed.Comment: 11 pages, 18 figues, new section added and one figure added, other
minor changes for publicatio
Localization Properties of the Periodic Random Anderson Model
We consider diagonal disordered one-dimensional Anderson models with an
underlying periodicity. We assume the simplest periodicity, i.e., we have
essentially two lattices, one that is composed of the random potentials and the
other of non-random potentials. Due to the periodicity special resonance
energies appear, which are related to the lattice constant of the non-random
lattice. Further on two different types of behaviors are observed at the
resonance energies. When a random site is surrounded by non-random sites, this
model exhibits extended states at the resonance energies, whereas otherwise all
states are localized with, however, an increase of the localization length at
these resonance energies. We study these resonance energies and evaluate the
localization length and the density of states around these energies.Comment: 4 page
Guidelines for Perioperative Care for Liver Surgery: Enhanced Recovery After Surgery (ERAS) Society Recommendations.
BACKGROUND: Enhanced Recovery After Surgery (ERAS) is a multimodal pathway developed to overcome the deleterious effect of perioperative stress after major surgery. In colorectal surgery, ERAS pathways reduced perioperative morbidity, hospital stay and costs. Similar concept should be applied for liver surgery. This study presents the specific ERAS Society recommendations for liver surgery based on the best available evidence and on expert consensus.
METHODS: A systematic review was performed on ERAS for liver surgery by searching EMBASE and Medline. Five independent reviewers selected relevant articles. Quality of randomized trials was assessed according to the Jadad score and CONSORT statement. The level of evidence for each item was determined using the GRADE system. The Delphi method was used to validate the final recommendations.
RESULTS: A total of 157 full texts were screened. Thirty-seven articles were included in the systematic review, and 16 of the 23 standard ERAS items were studied specifically for liver surgery. Consensus was reached among experts after 3 rounds. Prophylactic nasogastric intubation and prophylactic abdominal drainage should be omitted. The use of postoperative oral laxatives and minimally invasive surgery results in a quicker bowel recovery and shorter hospital stay. Goal-directed fluid therapy with maintenance of a low intraoperative central venous pressure induces faster recovery. Early oral intake and mobilization are recommended. There is no evidence to prefer epidural to other types of analgesia.
CONCLUSIONS: The current ERAS recommendations were elaborated based on the best available evidence and endorsed by the Delphi method. Nevertheless, prospective studies need to confirm the clinical use of the suggested protocol
Unbiased Global Optimization of Lennard-Jones Clusters for N <= 201 by Conformational Space Annealing Method
We apply the conformational space annealing (CSA) method to the Lennard-Jones
clusters and find all known lowest energy configurations up to 201 atoms,
without using extra information of the problem such as the structures of the
known global energy minima. In addition, the robustness of the algorithm with
respect to the randomness of initial conditions of the problem is demonstrated
by ten successful independent runs up to 183 atoms. Our results indicate that
the CSA method is a general and yet efficient global optimization algorithm
applicable to many systems.Comment: revtex, 4 pages, 2 figures. Physical Review Letters, in pres
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Discovery of Unusual Minerals in Paleolithic Black Pigments from Lascaux (France) and Ekain (Spain)
Analyses of archaeological materials aim to rediscover the know-how of Prehistoric people by determining the nature of the painting matter, its preparation mode, and the geographic origin of its raw materials. This study deals with identification of manganese oxides in black pigments by micro-XANES (X-ray absorption near-edge structure) based on previous TEM (transmission electron microscopy) studies. Complex mixtures of the manganese oxides studied are present in some of mankind's oldest known paintings, namely those from the caves of Lascaux (Dordogne, France) and Ekain (Basque country, Spain). Scarce manganese oxide minerals, including groutite, hausmannite, and manganite, were found for the first time in Paleolithic art at these archaeological sites. Because there are no known deposits of such minerals in these areas, more distant origins and trade routes are inferred. The closest known Mn-rich geological province for Lascaux is the central Pyrenees, which is {approx} 250 km from the Dordogne area
New Tetrahedral Global Minimum for the 98-atom Lennard-Jones Cluster
A new atomic cluster structure corresponding to the global minimum of the
98-atom Lennard-Jones cluster has been found using a variant of the
basin-hopping global optimization algorithm. The new structure has an unusual
tetrahedral symmetry with an energy of -543.665361, which is 0.022404 lower
than the previous putative global minimum. The new LJ_98 structure is of
particular interest because its tetrahedral symmetry establishes it as one of
only three types of exceptions to the general pattern of icosahedral structural
motifs for optimal LJ microclusters. Similar to the other exceptions the global
minimum is difficult to find because it is at the bottom of a narrow funnel
which only becomes thermodynamically most stable at low temperature.Comment: 3 pages, 2 figures, revte
Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
We describe a global optimization technique using `basin-hopping' in which
the potential energy surface is transformed into a collection of
interpenetrating staircases. This method has been designed to exploit the
features which recent work suggests must be present in an energy landscape for
efficient relaxation to the global minimum. The transformation associates any
point in configuration space with the local minimum obtained by a geometry
optimization started from that point, effectively removing transition state
regions from the problem. However, unlike other methods based upon hypersurface
deformation, this transformation does not change the global minimum. The lowest
known structures are located for all Lennard-Jones clusters up to 110 atoms,
including a number that have never been found before in unbiased searches.Comment: 8 pages, 3 figures, revte
Entropic effects on the Size Evolution of Cluster Structure
We show that the vibrational entropy can play a crucial role in determining
the equilibrium structure of clusters by constructing structural phase diagrams
showing how the structure depends upon both size and temperature. These phase
diagrams are obtained for example rare gas and metal clusters.Comment: 5 pages, 3 figure
Novel sol–gel preparation of (P2O5)0.4–(CaO)0.25–(Na2O)X–(TiO2)(0.35−X) bioresorbable glasses (X = 0.05, 0.1, and 0.15)
Quaternary phosphate-based glasses in the P2O5–CaO–Na2O–TiO2 system with a fixed P2O5 and CaO content of 40 and 25 mol% respectively have been successfully synthesised via sol–gel method and bulk, transparent samples were obtained. The structure, elemental proportion, and thermal properties of stabilised sol–gel glasses have been characterised using X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDX), 31P nuclear magnetic resonance (31P NMR), titanium K-edge X-ray absorption near-edge structure (XANES), fourier transform infrared (FTIR) spectroscopy, and differential thermal analysis (DTA). The XRD results confirmed the amorphous nature for all stabilized sol–gel derived glasses. The EDX result shows the relatively low loss of phosphorus during the sol–gel process and Ti K-edge XANES confirmed titanium in the glass structure is in mainly six-fold coordination environment. The 31P NMR and FTIR results revealed that the glass structure consist of mainly Q1 and Q2 phosphate units and the Ti4+ cation was acting as a cross-linking between phosphate units. In addition DTA results confirmed a decrease in the glass transition and crystallisation temperature with increasing Na2O content. Ion release studies also demonstrated a decrease in degradation rates with increasing TiO2 content therefore supporting the use of these glasses for biomedical applications that require a degree of control over glass degradation. These sol–gel glasses also offer the potential to incorporate proactive molecules for drug delivery application due to the low synthesis temperature employed
Theoretical Aspects of Charge Ordering in Molecular Conductors
Theoretical studies on charge ordering phenomena in quarter-filled molecular
(organic) conductors are reviewed. Extended Hubbard models including not only
the on-site but also the inter-site Coulomb repulsion are constructed in a
straightforward way from the crystal structures, which serve for individual
study on each material as well as for their systematic understandings. In
general the inter-site Coulomb interaction stabilizes Wigner crystal-type
charge ordered states, where the charge localizes in an arranged manner
avoiding each other, and can drive the system insulating. The variety in the
lattice structures, represented by anisotropic networks in not only the
electron hopping but also in the inter-site Coulomb repulsion, brings about
diverse problems in low-dimensional strongly correlated systems. Competitions
and/or co-existences between the charge ordered state and other states are
discussed, such as metal, superconductor, and the dimer-type Mott insulating
state which is another typical insulating state in molecular conductors.
Interplay with magnetism, e.g., antiferromagnetic state and spin gapped state
for example due to the spin-Peierls transition, is considered as well. Distinct
situations are pointed out: influences of the coupling to the lattice degree of
freedom and effects of geometrical frustration which exists in many molecular
crystals. Some related topics, such as charge order in transition metal oxides
and its role in new molecular conductors, are briefly remarked.Comment: 21 pages, 19 figures, to be published in J. Phys. Soc. Jpn. special
issue on "Organic Conductors"; figs. 4 and 11 replaced with smaller sized
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