Search results for "Dynamics"
showing 10 items of 9782 documents
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…
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.
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…
Rat proximal tubule D-glucose transport as a function of concentration, flow, and radius
1972
From earlier microperfusion studies ofD-glucose and water reabsorption in the proximal surface nephron of the rat,D-glucose was found to be removed by a saturable carrier and by an apparent coupling with net fluid reabsorption. Equations appropriate to describe this system were developed. They incorporated carrier-mediatedD-glucose transport, net water transport, and water-coupled solute transport. Water reabsorption was assumed to be constant either per unit surface area, or per unit volume of the nephron, and the rate of carrier-transportedD-glucose was assumed constant per unit length, per unit surface area, or per unit volume of the tubule. The possibility thatD-glucose could be reabsor…
Interpretation of the Ni K-edge EXAFS in nanocrystalline nickel oxide using molecular dynamics simulations
2011
Abstract Analysis of atomic structure at the nanoscale is a challenging task, complicated by relaxation phenomena and thermal disorder. In this work, the x-ray absorption spectroscopy at the Ni K-edge was used to address this problem in nanocrystalline NiO (nano-NiO) at 300 K. The analysis of the first two coordination shells using conventional two-shell single-scattering approximation allowed us to determine the expansion of the average lattice but contraction of the Ni―O bonds in the first coordination shell in nano-NiO in comparison with the bulk nickel oxide. The EXAFS signal generated within the first six coordination shells (up to ~ 6.5 A) was successfully interpreted using classical …
Reversible isomerization of metal nanoclusters induced by intermolecular interaction
2021
Most inorganic nanoparticles are directly surface-terminated (and -stabilized) by protecting ligands, which could greatly affect the atomic packing and physical/chemical properties of their inorganic cores. Here, we show that the intermolecular interactions between the adsorbed molecules and surface ligands can also affect the core structure of inorganic nanoparticles. Through the coupling/decoupling of cationic surfactants (cetyltrimethylammonium cations, CTA+) and anionic surface ligands (para-mercaptobenzoic acid, p-MBA) in the aqueous phase, we have achieved a reversible transformation between two isomers of [Au25(p-MBA)18]− nanoclusters. The interconversion process between the two isom…