Simultaneous determination of Fe(II) and Fe(III) in waters by capillary isotachophoresis

An ITP method for the simultaneous determination of Fe(II) and Fe(III) in waters, based on separation of their EDTA and fluoride complexes, respectively, was developed. The leading electrolyte used consists of chlorides, La(III) as co-counter ion and is buffered with β-alanine to pH = 3.5. The terminating electrolyte contains caproic acid and L-histidine (pH = 4.5). The method was validated and tested with samples of artificial, ground and treated water with good results, comparable to those obtained by other analytical techniques. Fe(II) and Fe(III) up to 20 mg/L were measured with an RSD = 1.4–1.5% and detection and determination limits of 0.8–0.9 and 3.0–3.5 mg/L, respectively. The ITP method can be recommended for routine utilization in hydroanalytical laboratories.     

An efficient synthesis of nitrogen-containing heterocycles via a tandem carbenoid N-H insertion/ring-closing metathesis sequence

A series of five- to eight-membered nitrogen-containing heterocycles were prepared via a general and efficient one-pot, two-component sequence featuring rhodium-catalyzed insertion of a vinyl-substituted α-diazocarbonyls into the N-H bond of a series of tert-butoxycarbonyl-(Boc)-protected amines, followed by ring-closing metathesis catalyzed by ruthenium benzylidene complexes. This methodology allows easy and convenient access to highly functionalized azacycloalkenes in moderate yields and excellent chemoselectivity in a single transformation.     

Accelerating molecular dynamic simulation on graphics processing units

We describe a complete implementation of all‐atom protein molecular dynamics running entirely on a graphics processing unit (GPU), including all standard force field terms, integration, constraints, and implicit solvent. We discuss the design of our algorithms and important optimizations needed to fully take advantage of a GPU. We evaluate its performance, and show that it can be more than 700 times faster than a conventional implementation running on a single CPU core. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009     

The Most Widely Cited Papers in BIT

The sixteen BIT papers that have been most frequently cited since 1981 are listed, along with citation counts collected from the ISI Web of Science citation database.     

Of Ghosts, Gauge Volumes, and Gauss's Law

The relationship between the canonical operator and the path integral formulation of quantum electrodynamics is analyzed with a particular focus on the implementation of gauge constraints in the two approaches. The removal of gauge volumes in the path integral is shown to match with the presence of zero-norm ghost states associated with gauge transformations in the canonical operator approach. The path integrals for QED in both the Feynman and the temporal gauges are examined and several ways of implementing the gauge constraint integrations are demonstrated. The upshot is to show that both the Feynman and the temporal gauge path integrals are equivalent to the Coulomb gauge path integral, matching the results developed by Kurt Haller using the canonical formalism. In addition, the Faddeev–Popov form for the Feynman gauge and temporal gauge Lagrangian path integrals are derived from the Hamiltonian form of the path integral.     

Boundary voltage perturbations caused by small conductivity inhomogeneities nearly touching the boundary

We establish an asymptotic expansion of the steady-state voltage potentials in the presence of a diametrically small conductivity inhomogeneity that is nearly touching the boundary. Our asymptotic formula extends those already derived for a small inhomogeneity far away from the boundary and is expected to lead to very effective algorithms, aimed at determining location and certain properties of the shape of a small inhomogeneity that is nearly touching the boundary based on boundary measurements. Viability of the asymptotic formula is documented by numerical examples.