Structural and Electronic Properties of Dipyridamole and Derivatives

Quantum mechanical calculations at the B3LYP theory level, together with the 6-31G* basis set, were employed to obtain the energy, ionization potential, and polarizabilites for dipyridamole and derivatives, which are compared with their biological activity. Density functional calculations of the spin densities were performed for radical formed by electron abstraction of dipyridamole and derivatives. The unpaired electron remains in dipyridamole is localized on the nitrogen atoms in the substituent positions 1, 3, 5, 7, 11, 12, 13, 14, with participation of the 9 and 10 carbons in the pyrimido-pyrimidine ring. The antioxidant activity is related with ionization potential, polarizability and Log P.

A tool for standardized collector performance calculations including PVT

A tool for standardized calculation of solar collector performance has been developed in cooperation between SP Technical Research Institute of Sweden, DTU Denmark and SERC Dalarna University. The tool is designed to calculate the annual performance of solar collectors at representative locations in Europe. The collector parameters used as input in the tool are compiled from tests according to EN12975, without any intermediate conversions. The main target group for this tool is test institutes and certification bodies that are intended to use it for conversion of collector model parameters (derived from performance tests) into a more user friendly quantity: the annual energy output. The energy output presented in the tool is expressed as kWh per collector module. A simplified treatment of performance for PVT collectors is added based on the assumption that the thermal part of the PVT collector can be tested and modeled as a thermal collector, when the PV electric part is active with an MPP tracker in operation. The thermal collector parameters from this operation mode are used for the PVT calculations. © 2012 The Authors.

Ring strain in boroxine rings: computational and experimental considerations

B3LYP/6-311+G(d) calculations indicate that (HBO)₃ (4) and (HBO)₄ (5) possess (zero-point energy corrected) strain enthalpies of 11.4 and 31.6 kJ mol⁻¹, respectively. The absence of eight-membered (RBO)₄ rings is attributed to a combination of ring strain and the lability of the B---O bond. The synthesis, characterization and molecular structure of (PhBO)₃·pyridine (1) are described and chemical phenomena related to the addition of amines to triorganoboroxine rings are rationalized in terms of relief of ring strain in 4.

GHP: a maple package for performing calculations in the Geroch-Held-Penrose formalism

We present a new symbolic algebra package, written for Maple, for performing computations in the Geroch-Held-Penrose formalism. We demonstrate the essential features and capabilities of our package by investigating Petrov-D vacuum solutions of Einstein's field equations.

Quasiclassical trajectory calculations of collisional energy transfer in propane systems: multiple direct-encounter hard-sphere model

Quasiclassical trajectory calculations of collisional energy transfer from highly vibrationally excited propane + rare gas systems are reported. This work extends our hard-sphere model (A. Linhananta and K. F. Lim, Phys. Chem. Chem. Phys., 2000, 2, 1385) to examine the variation of the internal energy during collisions with a rare bath gas. This was accomplished by recording the vibrational and rotational energy of propane after each atom–atom encounter during trajectory simulations of propane + rare gas systems. This provides detailed information of the energy flow during a collision. It was found that collisions with small number of encounters transfer energy efficiently, whereas those with many encounters do not. Detailed analyses reveal that the former collisions arise from trajectories with high initial impact parameter, whereas the latter have small initial impact parameter. The reason behind this is the dependence of collision energy transfer (CET) of large polyatomic molecules on their shape. This is connected to the well-known role of rotational energy transfer (RET) as a gateway for CET.

Fluorination-induced magnetism in boron nitride nanotubes from ab initio calculations

Ab initio calculations were conducted to investigate the electronic structures and magnetic properties of fluorinated boron nitride nanotube (F-BNNT). It was found that the chemisorption of F atoms on the B atoms of BNNT can induce spontaneous magnetization, whereas no magnetism can be produced when the B and N atoms are equally fluorinated. This provides a different approach to tune the magnetic properties of BNNTs as well as a synthetic route toward metal-free magnetic materials.

C-BN single-walled nanotubes from hybrid connection of BN/C nanoribbons : prediction by ab initio density functional calculations

We demonstrated for the first time by ab initio density functional calculation and molecular dynamics simulation that C0.5(BN)0.5 armchair single-walled nanotubes (NT) are gapless semiconductors and can be spontaneously formed via the hybrid connection of graphene/BN Nanoribbons (GNR/BNNR) at room temperature. The direct synthesis of armchair C0.5(BN)0.5 via the hybrid connection of GNR/BNNR is predicted to be both thermodynamically and dynamically stable. Such novel armchair C0.5(BN)0.5 NTs possess enhanced conductance as that observed in GNRs. Additionally, the zigzag C0.5(BN)0.5 SWNTs are narrow band gap semiconductors, which may have potential application for light emission. In light of recent experimental progress and the enhanced degree of control in the synthesis of GNRs and BNNR, our results highlight an interesting avenue for synthesizing a novel specific type of C0.5(BN)0.5 nanotube (gapless or narrow direct gap semiconductor), with potentially important applications in BNC-based nanodevices.

Ab initio calculations, Raman and NMR investigation of the plastic crystal di-methyl pyrrolidinium iodide

Above 110 °C the symmetric di-methyl-pyrrolidinium iodide salt forms a plastic crystal phase of interest in the area of new electrolyte materials. In this study ab initio calculations of this material has been conducted in order to assign the vibrational spectra. Raman spectroscopy measurements on the solid salt as well as on the salt dissolved in different solvents has been performed and these have been compared to the theoretical spectra. Furthermore, Raman spectra as a function of temperature have been recorded to investigate possible changes in inter-ionic interaction and/or structure through the phase transition. 1H NMR linewidth measurements as a function of temperature showed a large decrease in linewidth above 100 °C, attributed here to an increase in mobility in agreement with a previously reported phase transition at ~110 °C.

Understanding decimal numbers : a foundation for correct calculations

This paper reports on the effectiveness of an intervention designed to improve nursing students’ conceptual understanding of decimal numbers. Results of recent intervention studies have indicated some success at improving nursing students’ numeracy through practice in applying procedural rules for calculation and working in real or simulated practical contexts. However, in this we identified a fundamental problem: a significant minority of students had an inadequate understanding of decimal numbers. The intervention aimed to improve nursing students’ basic understanding of the size of decimal numbers, so that, firstly, calculation rules are more meaningful, and secondly, students can interpret decimal numbers (whether digital output or results of calculations) sensibly. A well-researched, time-efficient diagnostic instrument was used to identify individuals with an inadequate understanding of decimal numbers. We describe a remedial intervention that resulted in significant improvement on a delayed post-intervention test. We conclude that nurse educators should consider diagnosing and, as necessary, plan for remediation of students’ foundational understanding of decimal numbers before teaching procedural rules.

High-pressure structural transitions of Sc2O3 by X-ray diffraction, raman spectra, and ab initio calculations

The high-pressure behavior of scandium oxide (Sc₂O₃) has been investigated by angle-dispersive synchrotron powder X-ray diffraction and Raman spectroscopy techniques in a diamond anvil cell up to 46.2 and 42 GPa, respectively. An irreversible structural transformation of Sc₂O₃ from the cubic phase to a monoclinic high-pressure phase was observed at 36 GPa. Subsequent ab initio calculations for Sc₂O₃ predicted the phase transition from the cubic to monoclinic phase but at a much lower pressure. The same calculations predicted a second phase transition at 77 GPa from the monoclinic to hexagonal phase.