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Melting of nickel clusters
The meltinglike phenomenon in Ni{sub n}, n = 19,20,55, clusters is studied using microcanonical molecular dynamics simulations. The interaction between the atoms in the clusters is modelled by a size-dependent Gupta-like potential that incorporates many-body effects. The clusters display the ``usual`` stages in their meltinglike transition, which characterize also Lennard-Jones (e.g., noble gas) and ionic clusters. In addition, Ni{sub 20} passes through a so-called premelting stage found earlier also for Ni{sub 14}. 11 ref., 3 figs
On the Temperature Dependence of the Lifetime of Thermally Isolated Metastable Clusters
The temperature dependence of the lifetime of the thermally isolated
metastable N8 cubane up to its decay into N2 molecules has been calculated by
the molecular dynamics method. It has been demonstrated that this dependence
significantly deviates from the Arrhenius law. The applicability of the finite
heat bath theory to the description of thermally isolated atomic clusters has
been proved using statistical analysis of the results obtained.Comment: 14 pages, 4 figure
Does the Boltzmann principle need a dynamical correction?
In an attempt to derive thermodynamics from classical mechanics, an
approximate expression for the equilibrium temperature of a finite system has
been derived [M. Bianucci, R. Mannella, B. J. West, and P. Grigolini, Phys.
Rev. E 51, 3002 (1995)] which differs from the one that follows from the
Boltzmann principle S = k log (Omega(E)) via the thermodynamic relation 1/T=
dS/dE by additional terms of "dynamical" character, which are argued to correct
and generalize the Boltzmann principle for small systems (here Omega(E) is the
area of the constant-energy surface). In the present work, the underlying
definition of temperature in the Fokker-Planck formalism of Bianucci et al. is
investigated and shown to coincide with an approximate form of the
equipartition temperature. Its exact form, however, is strictly related to the
"volume" entropy S = k log (Phi(E)) via the thermodynamic relation above for
systems of any number of degrees of freedom (Phi(E) is the phase space volume
enclosed by the constant-energy surface). This observation explains and
clarifies the numerical results of Bianucci et al. and shows that a dynamical
correction for either the temperature or the entropy is unnecessary, at least
within the class of systems considered by those authors. Explicit analytical
and numerical results for a particle coupled to a small chain (N~10) of quartic
oscillators are also provided to further illustrate these facts.Comment: REVTeX 4, 10 pages, 2 figures. Accepted to J. Stat. Phy
Comparing three short questionnaires to detect psychosocial dysfunction among primary school children: a randomized method
BACKGROUND: Good questionnaires are essential to support the early identification of children with psychosocial dysfunction in community based settings. Our aim was to assess which of three short questionnaires was most suitable for this identification among school-aged children METHODS: A community-based sample of 2,066 parents of children aged 7-12 years (85% of those eligible) filled out the Child Behavior Checklist (CBCL) and - randomly determined - one of three questionnaires to be compared: the Strengths and Difficulties Questionnaire with Impact Supplement (SDQ), the Pediatric Symptom Checklist (PSC) and the PSYBOBA, a Dutch-origin questionnaire. Preventive Child Healthcare professionals assessed children's psychosocial functioning during routine health examinations. We assessed the scale structure (by means of Structural Equation Modelling), validity (correlation coefficients, sensitivity and specificity) and usability (ratings by parents and professionals) of each questionnaire and the degree to which they could improve the identification based only on clinical assessment (logistic regression). RESULTS: For the three questionnaires, Cronbach's alphas varied between 0.80 and 0.89. Sensitivities for a clinical CBCL at a cut off point with specificity = 0.90 varied between 0.78 and 0.86 for the three questionnaires. Areas under the Receiver Operating Curve, using the CBCL as criterion, varied between 0.93 and 0.96. No differences were statistically significant. All three questionnaires added information to the clinical assessment. Odds ratios (95% confidence intervals) for added information were PSC: 29.3 (14.4-59.8), SDQ: 55.0 (23.1-131.2) and PSYBOBA: 68.5 (28.3-165.6). Parents preferred the SDQ and PSYBOBA. Preventive Child Health Care professionals preferred the SDQ. CONCLUSIONS: This randomized comparison of three questionnaires shows that each of the three questionnaires can improve the detection of psychosocial dysfunction among children substantially
Structure and stability of finite gold nanowires
Finite gold nanowires containing less than 1000 atoms are studied using the
molecular dynamics simulation method and embedded atom potential. Nanowires
with the face-centered cubic structure and the (111) oriented cross-section are
prepared at T=0 K. After annealing and quenching the structure and vibrational
properties of nanowires are studied at room temperature. Several of these
nanowires form multi-walled structures of lasting stability. They consist of
concentrical cylindrical sheets and resemble multi-walled carbon nanotubes.
Vibrations are investigated by diagonalization of the dynamical matrix. It was
found that several percents of vibrational modes are unstable because of
uncompleted restructuring of initial fcc nanowires.Comment: 4 figures in gif forma
Stability of C20 fullerene chains
The stability of (C20)N chains with N = 3 - 7 is analyzed by numerical
simulation using a tight-binding potential and molecular dynamics. Various
channels of losing the cluster-chain structure of the (C20)N complexes are
observed, including the decay of C20 clusters, their coalescence, and the
separation of one C20 fullerene from the chain.Comment: To appear in JETP Letter
Structure and Stability of Two-Dimensional Complexes of C_20 Fullerenes
Two-dimensional complexes of C_20 fullerenes connected to each other by
covalent bonds have been studied. Several isomers with different types of
intercluster bonds have been revealed. The lifetimes of the (C_20)_MxM systems
with M = 2 and 3 have been directly calculated at T = 1800 - 3300 K making use
of molecular dynamics. It has been shown that these complexes lose their
periodic cluster structure due to either coalescence of two fullerenes C_20 or
decay of C_20 fullerenes. The activation energies of these processes exceed 2
eV.Comment: 17 pages, 5 figure
Taming the rugged energy landscape: Techniques for the production, reordering, and stabilization of selected cluster inherent structures
We report our studies of the potential energy surface (PES) of selected
binary Lennard-Jones clusters. The effect of adding selected impurity atoms to
a homogeneous cluster is explored. Inherent structures and transition states
are found by combination of conjugate-gradient and eigenvector-following
methods while the topography of the PES is mapped with the help of a
disconnectivity analysis. We show that we can controllably induce new
structures as well as reorder and stabilize existing structures that are
characteristic of higher-lying minima.Comment: 9 pages, 9 figures, accepted for publication in J. Chem. Phy
The determination of the commensurately modulated structure of tantalum tetratelluride
Clinical impact of follicular oncocytic (Hürthle cell) carcinoma in comparison with corresponding classical follicular thyroid carcinoma
PURPOSE There are controversial debates if patients with Hürthle cell carcinoma, also known as oxyphilic or oncocytic cell follicular thyroid carcinoma, have a poorer outcome. In this study, we systematically evaluated the clinical outcome in a large patient cohort following thyroidectomy and initial I-131 radioactive iodine therapy (RIT).
METHODS We retrospectively evaluated a total of 378 patients with diagnosed oncocytic follicular Hürthle cell carcinoma (OFTC) (N~= 126) or with classical follicular thyroid carcinoma (FTC) (N~= 252). Patients received thyroidectomy and complementary I-131 RIT. Clinical data regarding basic demographic characteristics, tumor grade, persistent disease and recurrence during follow-up, and disease-free, disease-specific, and overall survival were collected during follow-up of 6.9 years (interquartile range 3.7; 11.7 years). Univariate and multivariate analyses were used to identify factors associated with disease-related and overall survival.
RESULTS Before and after matching for risk factors, recurrence was significantly more frequently diagnosed in OFTC patients during follow-up (17% vs. 8%; p value 0.037). Likewise, OFTC patients presented with a reduced mean disease-free survival of 17.9 years (95% CI 16.0-19.8) vs. 20.1 years (95% CI 19.0-21.1) in FTC patients (p value 0.027). Multivariate analysis revealed OFTC (HR 0.502; 95% CI 0.309-0.816) as the only independent prognostic factor for disease-free survival. Distant metastases of OFTC patients were significantly less iodine-avid (p value 0.014). Mean disease-specific and overall survival did not differ significantly (p value 0.671 and 0.687) during follow-up of median 6.9 years (3.7; 11.7 years).
CONCLUSIONS Our study suggests that recurrence is more often seen in OFTC patients. OFTC patients have a poorer prognosis for disease-free survival. Thus, OFTC and FTC behave differently and should be categorized separately. However, patients suffering from OFTC present with the same overall and disease-specific survival at the end of follow-up indifferent to FTC patients after initial RIT
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