The influence of the first integrals and the rolling resistance model on tippe top inversion

Nonlinear Dynamics - In this paper, we analyze the effect which the choice of a friction model has on tippe top inversion in the case where the resulting action of all dissipative forces is...     

Triesterase and Promiscuous Diesterase Activities of a Di‐CoII‐Containing Organophosphate Degrading Enzyme Reaction Mechanisms

The reaction mechanism for the hydrolysis of trimethyl phosphate and of the obtained phosphodiester by the di‐Co^II derivative of organophosphate degrading enzyme from Agrobacterium radiobacter P230(OpdA), have been investigated at density functional level of theory in the framework of the cluster model approach. Both mechanisms proceed by a multistep sequence and each catalytic cycle begins with the nucleophilic attack by a metal‐bound hydroxide on the phosphorus atom of the substrate, leading to the cleavage of the phosphate‐ester bond. Four exchange‐correlation functionals were used to derive the potential energy profiles in protein environments. Although the enzyme is confirmed to work better as triesterase, as revealed by the barrier heights in the rate‐limiting steps of the catalytic processes, its promiscuous ability to hydrolyze also the product of the reaction has been confirmed. The important role played by water molecules and some residues in the outer coordination sphere has been elucidated, while the binuclear Co^II center accomplishes both structural and catalytic functions. To correctly describe the electronic configuration of the d shell of the metal ions, high‐ and low‐spin arrangement jointly with the occurrence of antiferromagnetic coupling, have been herein considered.     

Master chemotherapy planning and clinicians rostering in a hospital outpatient cancer centre

Central European Journal of Operations Research - In the past years, the number of patients in need of chemotherapy treatments has been constantly increasing. Chemotherapy treatments must be...     

Interlaboratory comparisons and improvements of methods for acid number determination in used motor oils

The results of two interlaboratory comparisons of acid number determinations in used motor oils are discussed. It is shown that the comparability of the measurement results is not as good as that required by known standards for petroleum products. The problem is motor oil contaminants which accumulated during use, and which are the source of a matrix effect in the acid number determination. The standard methods’ drawbacks are analyzed and some improvements are proposed. Repeatability and accuracy of the improved methods are evaluated. Received: 11 December 2001 Accepted: 15 February 2002     

Optical absorption spectra of linear and cyclic thiophenes—selection rules manifestation

We theoretically study the size-dependent relation between absorption spectra of thiophene-based oligomers and the corresponding cyclothiophenes. In our approach based on a Frenkel exciton Hamiltonian, we demonstrate that the geometry and selection rules determine the observed relations between the spectra.     

Symmetric incidence groupoids

In [7] point-reflection geometries were studied which can be derived from commutative kinematic spaces without involutory elements. But the class of point-reflection geometries is larger. For example, elliptic planes with their reflections cannot be derived from commutative kinematic spaces. Here we investigate a larger class of reflection geometries.This paper was sponsored by Vigoni Program 1999.     

Paradigms and Paradoxes: Energetics of Aqueous Oxyanions of Nonmetals and Metalloids

The enthalpies of formation of simple nonmetal or metalloid oxyanions in aqueous solution are discussed. Archival values are cited and estimates are made. Trends prove evasive.     

Novel acrylic macromonomer with amphiphilic character derived from Triton X‐100: Radical copolymerization with methyl methacrylate and thermal properties

This article explores the synthesis of a novel methacrylic macromonomer with an amphiphilic character derived from poly(ethylene glycol) tert‐octylphenyl ether (MT) and its respective homopolymer. To know their reactivity in radical copolymerization reactions with methyl methacrylate (MMA), a model monomer (MTm) was synthesized to determine the reactivity ratios and compare them with the low molar fractions of copolymers of MT with MMA because they were difficult to isolate. They were r_MTm = 0.97 and r_MMA = 0.95. The compositional diagrams when representing the weight fraction of MT and MTm in the feed and the copolymer suggested that a clear correlation exists between the experimental points of the model monomer MTm and the macromonomer MT ones, suggesting that the length of the side poly(ethylene oxide) chain does not affect the reactivity of the methacrylic double bond in the prepared monomers for this type of polymerization reaction. The reactivity ratios of the copolymers have a tendency for the formation of random or Bernoullian copolymers. The glass‐transition temperatures (T_g's) of the prepared copolymers were determined by differential scanning calorimetry, deviated from the Fox equation, and discussed on the basis of treatments that consider the influence of the monomeric units along the copolymer chains, determining the T_g of the corresponding alternating dyads. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 1641–1649, 2003     

Dirac on Gauges and Constraints

We examine the relevance of Dirac's view on the use of transformation theory and invariants in modern physics to current reflections on the meaning of physical symmetries, especially gauge symmetries.