Hysteresis in the physisorption of CO2 and N2 in a flexible pillared layer nickel cyanide.

Rare hysteretic adsorption/desorption isotherms are reported for CO2 and N2 on a pillared Ni(1,2-bis(4-pyridyl)ethylene)[Ni(CN)4] compound (NiBpeneNiCN). The hysteresis occurs under moderate pressure and at temperatures above the critical temperatures of the respective gases. Powder X-ray diffraction measurements indicate that the material is an extended three-dimensional analogue of the well-known Hofmann clathrates which is formed through axial bridging of the in-plane octahedral Ni sites by the bidentate 1,2-bis(4-pyridyl)ethylene.

Perioperative spinal cord infarction in nonaortic surgery: report of three cases and review of the literature.

Paraplegia caused by a spinal cord infarction (SCI) is a devastating perioperative complication, most often associated with aortic and spine surgery. We present two other clinical scenarios in which perioperative SCI may occur. They happened during surgical procedures performed with epidural anesthesia, in the presence of several specific risk factors such as spinal stenosis, vascular disease, intraoperative hypotension, or the use of epinephrine in the local anesthetic solution.

Monte Carlo study of the droplet formation-dissolution transition on different two-dimensional lattices.

In 2003 Biskup [Commun. Math. Phys.

Haloperidol plus ondansetron versus ondansetron alone for prophylaxis of postoperative nausea and vomiting.

Introduction: Haloperidol 1 mg and ondansetron 4 mg are equally safe and effective for postoperative nausea and vomiting prophylaxis. We compared the combination to ondansetron alone in a mixed surgical population.

Methods: Two-hundred and sixty-eight adults undergoing general anesthesia received 4 mg ondansetron plus 1 mg haloperidol or saline in this randomized, double-blind protocol.

Haloperidol versus ondansetron for prophylaxis of postoperative nausea and vomiting.

Background: Haloperidol is effective for postoperative nausea and vomiting prophylaxis, but there are almost no data comparing it to 5-HT(3) antagonists.

Methods: Two hundred forty-four adults were randomized to receive i.v.

Phonon-driven ultrafast exciton dissociation at donor-acceptor polymer heterojunctions.

A quantum-dynamical analysis of exciton dissociation at polymer heterojunctions is presented, using a hierarchical electron-phonon model parametrized for three electronic states and 28 vibrational modes. Two representative interfacial configurations are considered, both of which exhibit an ultrafast exciton decay. The efficiency of the process depends critically on the presence of intermediate bridge states, and on the dynamical interplay of high- vs low-frequency phonon modes.

Calculations of the exciton coupling elements between the DNA bases using the transition density cube method.

Excited states of the double-stranded DNA model (A)12.(T)12 were calculated in the framework of the Frenkel exciton theory. The off-diagonal elements of the exciton matrix were calculated using the transition densities and ideal dipole approximation associated with the lowest energy pipi* excitations of the individual nucleobases as obtained from time-dependent density functional theory calculations.

Phonon-driven exciton dissociation at donor-acceptor polymer heterojunctions: direct versus bridge-mediated vibronic coupling pathways.

We present a molecular-level, quantum dynamical analysis of phonon-driven exciton dissociation at polymer heterojunctions, using a linear vibronic coupling model parametrized for 3 electronic states and 24 vibrational modes. Quantum dynamical simulations were carried out using the multiconfiguration time-dependent Hartree method. In this study, which significantly extends the two-state model of Tamura et al.

Thermodynamics of atomic clusters using variational quantum hydrodynamics.

Small clusters of rare-gas atoms are ideal test cases for studying how quantum delocalization affects both the thermodynamics and the structure of molecular scale systems. In this paper, we use a variational quantum hydrodynamic approach to examine the structure and dynamics of (Ne)n clusters, with n up to 100 atoms, at both T = 0 K and for temperatures spanning the solid-to-liquid transition in bulk Ne. Finite temperature contributions are introduced to the grand potential in the form of an "entropy" potential.

Nonadiabatic quantum dynamics based on a hierarchical electron-phonon model: exciton dissociation in semiconducting polymers.

A hierarchical electron-phonon coupling model is applied to describe the ultrafast decay of a photogenerated exciton at a donor-acceptor polymer heterojunction, via a vibronic coupling mechanism by which a charge-localized interfacial state is created. Expanding upon an earlier Communication [H. Tamura et al.

Theory of non-Condon emission from the interchain exciton in conjugated polymer aggregates.

The authors present here a simple analysis that explains the apparent strengthening of electron phonon interaction upon aggregation in conjugated polymer materials. The overall scheme is that of an intermolecular Herzberg-Teller effect whereby sidebands of a forbidden transition are activated by oppositely phased vibrations. The authors show that upon aggregation, the 0-0 emission becomes symmetry forbidden and the apparent redshift and remaining vibronic structure are due to sideband (0-1,0-2, etc.

Excited state calculations on fluorene-based polymer blends: effect of stacking orientation and solvation.

Polyfluorene-based polymer blends have been utilized in the development of optoelectronic devices. The constituent copolymers are chemically designed to facilitate more efficient electron/hole mobility, thereby enhancing control over exciton formation and dissociation. When appropriate pairs of these are blended together, intermolecular charged-particle localizations are induced, leading to significant intermolecular charge-transfer character and luminescence that exhibit some sensitivity to their interfacial orientation.

Exciton dissociation at donor-acceptor polymer heterojunctions: quantum nonadiabatic dynamics and effective-mode analysis.

The quantum-dynamical mechanism of photoinduced subpicosecond exciton dissociation and the concomitant formation of a charge-separated state at a semiconducting polymer heterojunction is elucidated. The analysis is based upon a two-state vibronic coupling Hamiltonian including an explicit 24-mode representation of a phonon bath comprising high-frequency (C==C stretch) and low-frequency (torsional) modes. The initial relaxation behavior is characterized by coherent oscillations, along with the decay through an extended nonadiabatic coupling region.

Exciton regeneration dynamics in model donor-acceptor polymer heterojunctions.

We present a theoretical investigation on various semiconducting materials that exhibit photovoltaic and photoluminecent properties. Our focus is on the relaxation dynamics that occur upon photoexcitation of a couple of type II donor-acceptor heterojunction systems. In addition to the diabatic approach our two-band exciton model employs to study the phonon-assisted relaxations, we adopt the Marcus-Hush semiclassical method to incorporate lattice reorganization.

Time-convolutionless master equation for mesoscopic electron-phonon systems.

The time-convolutionless master equation for the electronic populations is derived for a generic electron-phonon Hamiltonian. The equation can be used in the regimes where the golden rule approach is not applicable. The equation is applied to study the electronic relaxation in several models with the finite number of normal modes.

Lattice theory of ultrafast excitonic and charge-transfer dynamics in DNA.

We propose a lattice fermion model suitable for studying the ultrafast photoexcitation dynamics of ordered chains of deoxyribonucleic acid (DNA) polymers. The model includes both parallel (intrachain) and perpendicular (cross-chain) terms as well as diagonal cross-chain terms coupling neighboring bases. The general form of our Hamiltonian is borrowed from lattice fermion models of quantum chromodynamics.

Unquenched complex dirac spectra at nonzero chemical potential: two-color QCD lattice data versus matrix model.

We compare analytic predictions of non-Hermitian chiral random matrix theory with the complex Dirac operator eigenvalue spectrum of two-color lattice gauge theory with dynamical fermions at nonzero chemical potential. The Dirac eigenvalues come in complex conjugate pairs, making the action of this theory real and positive for our choice of two staggered flavors. This enables us to use standard Monte Carlo simulations in testing the influence of the chemical potential and quark mass on complex eigenvalues close to the origin.

Exactly solvable approximating models for Rabi Hamiltonian dynamics.

The interaction between an atom and a one mode external driving field is an ubiquitous problem in many branches of physics and is often modeled using the Rabi Hamiltonian. In this paper we present a series of analytically solvable Hamiltonians that approximate the Rabi Hamiltonian and compare our results to the Jaynes-Cummings model which neglects the so-called counter-rotating term in the Rabi Hamiltonian. Through a unitary transformation that diagonalizes the Jaynes-Cummings model, we transform the counter-rotating term into separate terms representing several different physical processes.

Hydrogen storage properties of metal nitroprussides M[Fe(CN)5NO], (M = Co, Ni).

The volumetric hydrogen adsorption isotherms of two isostructural dehydrated cubic metal nitroprussides M[Fe(CN)5NO] (M = Co2+, Ni2+) have been measured up to a pressure of 760 Torr at 77 and 87 K. These materials are among the most efficient H2 sorbents based on porous coordination polymers reported to date. The H2 uptake in both materials is approximately 1.

A self-consistent field quantum hydrodynamic approach for molecular clusters.

We present a novel self-consistent orbital-free method useful for quantum clusters. The method uses a hydrodynamical approach based on the de Broglie-Bohm description of quantum mechanics to satisfy an orbital-free density functional-like Euler-Lagrange equation for the ground state of the system. In addition, we use an information theoretical approach to obtain the optimal density function derived from a series of statistical sample points in terms of density approximates.

Quantum transport in chains with noisy off-diagonal couplings.

We present a model for conductivity and energy diffusion in a linear chain described by a quadratic Hamiltonian with Gaussian noise. We show that when the correlation matrix is diagonal, the noise-averaged Liouville-von Neumann equation governing the time evolution of the system reduces to the [Lindblad, Commun. Math.

Quantum hydrodynamics: capturing a reactive scattering resonance.

The hydrodynamic equations of motion associated with the de Broglie-Bohm formulation of quantum mechanics are solved using a meshless method based upon a moving least-squares approach. An arbitrary Lagrangian-Eulerian frame of reference and a regridding algorithm which adds and deletes computational points are used to maintain a uniform and nearly constant interparticle spacing. The methodology also uses averaged fields to maintain unitary time evolution.

Kertész line in the three-dimensional compact U(1) lattice Higgs model.

The three-dimensional lattice Higgs model with compact U(1) gauge symmetry and unit charge is investigated by means of Monte Carlo simulations. The full model with fluctuating Higgs amplitude is simulated, and both energy as well as topological observables are measured. The data show a Higgs and a confined phase separated by a well-defined phase boundary, which is argued to be caused by proliferating vortices.

Exciton dissociation dynamics in model donor-acceptor polymer heterojunctions. I. Energetics and spectra.

In this paper we consider the essential electronic excited states in parallel chains of semiconducting polymers that are currently being explored for photovoltaic and light-emitting diode applications. In particular, we focus upon various type II donor-acceptor heterojunctions and explore the relation between the exciton binding energy to the band offset in determining the device characteristic of a particular type II heterojunction material. As a general rule, when the exciton binding energy is greater than the band offset at the heterojunction, the exciton will remain the lowest-energy excited state and the junction will make an efficient light-emitting diode.