132 research outputs found
Polaron Formation in the Three-Band Peierls-Hubbard Model for Cuprate Superconductors
Exact diagonalization calculations show a continuous transition from
delocalized to small polaron behavior as a function of intersite
electron-lattice coupling. A transition, found previously at Hartree-Fock level
[Yonemitsu et al., Phys. Rev. Lett. {\bf 69}, 965 (1992)], between a magnetic
and a non magnetic state does not subsist when fluctuations are included. Local
phonon modes become softer close to the polaron and by comparison with optical
measurements of doped cuprates we conclude that they are close to the
transition region between polaronic and non-polaronic behavior. The barrier to
adiabatically move a hole vanishes in that region suggesting large mobilities.Comment: 7 pages + 3 poscript figures, Revtex 3.0, MSC-199
Dislocation lines as the precursor of the melting of crystalline solids observed in Monte Carlo simulations
The microscopic mechanism of the melting of a crystal is analyzed by the
constant pressure Monte Carlo simulation of a Lennard-Jones fcc system. Beyond
a temperature of the order of 0.8 of the melting temperature, we found that the
relevant excitations are lines of defects. Each of these lines has the
structure of a random walk of various lengths on an fcc defect lattice. We
identify these lines with the dislocation ones proposed in recent
phenomenological theories of melting. Near melting we find the appearance of
long lines that cross the whole system. We suggest that these long lines are
the precursor of the melting process.Comment: 5 pages, 5 figures, accepted in Physical Review Letter
Polaron and bipolaron formation in the Hubbard-Holstein model: role of next-nearest neighbor electron hopping
The influence of next-nearest neighbor electron hopping, , on the
polaron and bipolaron formation in a square Hubbard-Holstein model is
investigated within a variational approach. The results for electron-phonon and
electron-electron correlation functions show that a negative value of
induces a strong anisotropy in the lattice distortions favoring
the formation of nearest neighbor intersite bipolaron. The role of
, electron-phonon and electron-electron interactions is briefly
discussed in view of the formation of charged striped domains.Comment: 4 figure
An analytical solution for the rotational component of the Foundation Input Motion induced by a pile group
© 2017 Elsevier Ltd This work investigates the effect of the rotational component of input motion induced by the kinematic interaction between a pile group and the surrounding soil on the seismic behaviour of a structure. To this end, a simple analytical model is developed by deriving the pile group behaviour from the seismic response of a single pile, taking into account equilibrium and compatibility of displacements at piles’ heads. Closed-form solutions in the frequency domain are provided for both the translational and the rotational motion of a group of unevenly distributed identical piles, rigidly connected at the top and displaced by the surrounding soil, which is subjected to purely translational oscillations. The proposed solutions, applicable to any subsoil conditions, highlight that pile group layout is the crucial parameter governing the magnitude of the foundation rotation. Further, new transfer functions from the soil surface in free field conditions to the top of a SDOF system are introduced, which take into account the translational and/or rotational kinematic effects. An application of the above concepts to a case study is presented, highlighting that the rotational component of input motion may be important for tall structures on small pile groups
A Model-Based Methodology for Spray-Drying Process Development
Solid amorphous dispersions are frequently used to improve the solubility and, thus, the bioavailability of poorly soluble active pharmaceutical ingredients (APIs). Spray-drying, a well-characterized pharmaceutical unit operation, is ideally suited to producing solid amorphous dispersions due to its rapid drying kinetics. This paper describes a novel flowchart methodology based on fundamental engineering models and state-of-the-art process characterization techniques that ensure that spray-drying process development and scale-up are efficient and require minimal time and API. This methodology offers substantive advantages over traditional process-development methods, which are often empirical and require large quantities of API and long development times. This approach is also in alignment with the current guidance on Pharmaceutical Development Q8(R1). The methodology is used from early formulation-screening activities (involving milligrams of API) through process development and scale-up for early clinical supplies (involving kilograms of API) to commercial manufacturing (involving metric tons of API). It has been used to progress numerous spray-dried dispersion formulations, increasing bioavailability of formulations at preclinical through commercial scales
Sequencing the genome of the Burmese python (Python molurus bivittatus) as a model for studying extreme adaptations in snakes
The Consortium for Snake Genomics is in the process of sequencing the genome and creating transcriptomic resources for the Burmese python. Here, we describe how this will be done, what analyses this work will include, and provide a timeline
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Report from the First Snake Genomics and Integrative Biology Meeting
This report summarizes the proceedings of the 1st Snake Genomics and Integrative Biology Meeting held in Vail, CO USA, 5-8 October 2011. The meeting had over twenty registered participants, and was conducted as a single session of presentations. Goals of the meeting included coordination of genomic data collection and fostering collaborative interactions among researchers using snakes as model systems.Organismic and Evolutionary Biolog
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