Search results for "dynamic"
showing 10 items of 12329 documents
Magic triangular and tetrahedral clusters
1997
Using the methods of density functional theory and the jellium model we show that clusters with triangular [in two dimensions (2D)] or tetrahedral [in three dimensions (3D)] shapes have a strong shell structure and enhanced stability. Moreover, the shell closings correspond to the lowest magic numbers of a 2D and 3D harmonic oscillator and at the same time to the number of divalent atoms in close-packed triangles and tetrahedrons. Ab initio molecular dynamics simulations for Na and Mg clusters support the results of the jellium model.
Revisiting the Nonadiabatic Process in 1,2-Dioxetane.
2015
Determining the ground and excited-state decomposition mechanisms of 1,2-dioxetane is essential to understand the chemiluminescence and bioluminescence phenomena. Several experimental and theoretical studies has been performed in the past without reaching a converged description. The reason is in part associated with the complex nonadiabatic process taking place along the reaction. The present study is an extension of a previous work (De Vico, L.; Liu, Y.-J.; Krogh, J. W.; Lindh, R. J. Phys. Chem. A 2007, 111, 8013-8019) in which a two-step mechanism was established for the chemiluminescence involving asynchronous O-O' and C-C' bond dissociations. New high-level multistate multi configurati…
Low temperature rate coefficients of the H + CH+ → C+ + H2 reaction: New potential energy surface and time-independent quantum scattering
2015
The observed abundances of the methylidyne cation, CH(+), in diffuse molecular clouds can be two orders of magnitude higher than the prediction of the standard gas-phase models which, in turn, predict rather well the abundances of neutral CH. It is therefore necessary to investigate all the possible formation and destruction processes of CH(+) in the interstellar medium with the most abundant species H, H2, and e(-). In this work, we address the destruction process of CH(+) by hydrogen abstraction. We report a new calculation of the low temperature rate coefficients for the abstraction reaction, using accurate time-independent quantum scattering and a new high-level ab initio global potenti…
The Coordination of Uranyl in Water: A Combined Quantum Chemical and Molecular Simulation Study
2005
The coordination environment of uranyl in water has been studied using a combined quantum mechanical and molecular dynamics approach. Multiconfigurational wave function calculations have been performed to generate pair potentials between uranyl and water. The quantum chemically determined energies have been used to fit parameters in a polarizable force field with an added charge transfer term. Molecular dynamics simulations have been performed for the uranyl ion and up to 400 water molecules. The results show a uranyl ion with five water molecules coordinated in the equatorial plane. The U-O(H(2)O) distance is 2.40 A, which is close to the experimental estimates. A second coordination shell…
Dynamic Magnetic and Optical Insight into a High Performance Pentagonal Bipyramidal Dy(III) Single-Ion Magnet
2017
The pentagonal bipyramidal single-ion magnets (SIMs) are among the most attractive prototypes of high-performance single-molecule magnets (SMMs). Here, a fluorescence-active phosphine oxide ligand CyPh2PO (=cyclohexyl(diphenyl)phosphine oxide) was introduced into [Dy(CyPh2PO)2(H2O)5]Br3⋅2 (CyPh2PO)⋅EtOH⋅3 H2O, and combined dynamic magnetic measurement, optical characterization, ab initio calculation, and magneto-optical correlation of this high-performance pseudo-D5h DyIII SIM with large Ueff (508(2) K) and high magnetic hysteresis temperature (19 K) were performed. This work provides a deeper insight into the rational design of promising molecular magnets.
Hypotensive Hemostasis in Patients Presenting with Ruptured Aortic Aneurysm
2017
Hypotensive hemostasis in aortic rupture has been showed to be feasible and advantageous, especially in trauma patients. To date, there are no randomized studies on hypotensive hemostasis in patients with ruptured abdominal aortic aneurysm (rAAA), but observational studies indicate similar advantages when hypotensive hemostasis is used for endovascular aneurysm repair (EVAR) as in trauma patients. Actually, in EVAR for rAAA, a target systolic blood pressure of 90 mmHg or even lower is considered safe in conscious patients. Fluids should be administrated judiciously with the sole aim of maintaining adequate cardiac output and tissue oxygenation, whereas vasoactive pressors or dilatators may …
A note on higher order Melnikov functions
2005
We present several classes of planar polynomial Hamilton systems and their polynomial perturbations leading to vanishing of the first Melnikov integral. We discuss the form of higher order Melnikov integrals. In particular, we present new examples where the second order Melnikov integral is not an Abelian integral.
Principal Poincar\'e Pontryagin Function associated to some families of Morse real polynomials
2014
It is known that the Principal Poincar\'e Pontryagin Function is generically an Abelian integral. We give a sufficient condition on monodromy to ensure that it is an Abelian integral also in non generic cases. In non generic cases it is an iterated integral. Uribe [17, 18] gives in a special case a precise description of the Principal Poincar\'e Pontryagin Function, an iterated integral of length at most 2, involving logarithmic functions with only one ramification at a point at infinity. We extend this result to some non isodromic families of real Morse polynomials.
Modelling temperature-dependent dynamics of single and mixed infections in a plant virus
2022
Multiple viral infection is an important issue in health and agriculture with strong impacts on society and the economy. Several investigations have dealt with the population dynamics of viruses with different dynamic properties, focusing on strain competition during multiple infections and the effects on viruses’ hosts. Recent interest has been on how multiple infections respond to abiotic factors such as temperature (T). This is especially important in the case of plant pathogens, whose dynamics could be affected significantly by global warming. However, few mathematical models incorporate the effect of T on parasite fitness, especially in mixed infections. Here, we investigate simple mat…
On the variations of acoustic absorption peak with particle velocity in micro-perforated panels at high level of excitation.
2010
The acoustic behavior of micro-perforated panels (MPP) is studied theoretically and experimentally at high level of pressure excitation. A model based on Forcheimer's regime of flow velocity in the perforations is proposed. This model is valid at relatively high Reynolds numbers and low Mach numbers. The experimental method consists in measuring the acoustical pressure at three different positions in an impedance tube, the two measurement positions usually considered in an impedance tube and one measurement in the vicinity of the rear surface of the MPP. The impedance tube is equipped with a pressure driver instead of the usual loudspeaker and capable of delivering a high sound pressure lev…