XSophe, a computer simulation software suite for the analysis of electron paramagnetic resonance spectra

The XSophe computer simulation software suite consisting of a daemon, the XSophe interface and the computational program Sophe is a state of the art package for the simulation of electron paramagnetic resonance spectra. The Sophe program performs the computer simulation and includes a number of new technologies including; the SOPHE partition and interpolation schemes, a field segmentation algorithm, homotopy, parallelisation and spectral optimisation. The SOPHE partition and interpolation scheme along with a field segmentation algorithm greatly increases the speed of simulations for most systems. Multidimensional homotopy provides an efficient method for accurately tracing energy levels and hence tracing transitions in the presence of energy level anticrossings and looping transitions and allowing computer simulations in frequency space. Recent enhancements to Sophe include the generalised treatment of distributions of orientational parameters, termed the mosaic misorientation linewidth model and a faster more efficient algorithm for the calculation of resonant field positions and transition probabilities. For complex systems the parallelisation enables the simulation of these systems on a parallel computer and the optimisation algorithms in the suite provide the experimentalist with the possibility of finding the spin Hamiltonian parameters in a systematic manner rather than a trial-and-error process. The XSophe software suite has been used to simulate multifrequency EPR spectra (200 MHz to 6 00 GHz) from isolated spin systems (S > ~½) and coupled centres (Si, Sj _> I/2). Griffin, M.; Muys, A.; Noble, C.; Wang, D.; Eldershaw, C.; Gates, K.E.; Burrage, K.; Hanson, G.R."XSophe, a Computer Simulation Software Suite for the Analysis of Electron Paramagnetic Resonance Spectra", 1999, Mol. Phys. Rep., 26, 60-84.

Xsophe, A computer simulation software suite (v 1.1) and its application to the analysis of EPR spectra from the molbydoenzyme dimethylsulfide dehydrogenase

Proceedings of the 44th Rocky Mountain conference on analytical chemistry

Organic reactions in ionic liquids:An efficient method for selective S-alkylation of 2-mercaptobenzothia(xa)zole with alkyl halides

Ionic liquids based on 1-butyl-3-methylimidazolium hexafluorophosphate (BmimPF6) and 1-butyl-3-methylimidazolium tetrafluoroborate (BmimBF4) are used as reusable reaction medium in the selective S-alkylation of 2-mercaptobenzothia(xa)zole with alkyl halides in the presence of potassium carbonate. This procedure is convenient, efficient, and generally gives rise to the S-alkylated product exclusively.

Organic reactions in ionic liquids: N-alkylation of cyclic imides with alkyl halides promoted by potassium fluoride

An ionic liquid based on 1-butyl-3-methylimidazolium hexafluorophosphate is used as an efficient reusable reaction medium in the N-alkylation of cyclic imides with alkyl halides promoted by fluoride ion.

Turbulent broadening of optical spectra in ultralong Raman fiber lasers

We study the properties of radiation generated in ultralong fiber lasers and find an interesting link between these optical systems and the theory of weak wave turbulence. Experimental observations strongly suggest that turbulentlike weak interactions between the multitude of laser cavity modes are responsible for practical characteristics of ultralong fiber lasers such as spectra of the output radiation.

The vibrational spectra of rectangular plates

The wire drive pulse-echo system has been extensively used to excite and measure modes of vibration of thin rectangular plates. The frequency spectra of different modes have been investigated as a function of the material elastic moduli and the plate geometry. Most of the work was carried out on isotropic materials. For square plates a wide selection of materials were used. These were made isotropic in their in-plane dimensions where the displacements are taking place. The range of rnaterials enabled the dependence on Poisson's ratio to be investigated. A method of determining the value of Poisson's ratio resulted from this investigation. Certain modes are controlled principally by the shear modulus. Of these the fundamental has two nodal lines across the plate surface. One of them, which has nodes at the corners, (the Lame mode) is uniquely a pure shear mode where the diagonal is a full wave length. One controlled by the Young's modulus has been found. The precise harmonic relationship of the Lame mode series in square and rectangular plates was established. Use of the Rayleigh-Lamb equation has extended the theoretical support. The low order modes were followed over a wide range of sides ratios. Two fundamental types of modes have been recognised; These are the longitudinal modes where the frequency is controlled by the length of the plate only and the 2~f product has an asymptotic value approaching the rod velocity. The other type is the in-plane flexural modes (in effect a flexurally vibrating bar where the -2/w is the geometrical parameter). Where possible the experimental work was related to theory. Other modes controlled by the width dimension of the plate were followed. Anisotropic materials having rolled sheet elastic symmetry were investigated in terms of the appropriate theory. The work has been extended to examine materials from welds in steel plates.

Evaluation of the sonically induced narrowing of nuclear magnetic resonance spectra of solids

The Nuclear Magnetic Resonance (NMR) spectra of liquids contain a wealth of quantitative information that may be derived, for instance, from chemical shifts and spin-spin couplings. The available information depends on the incoherent rapid molecular motion that causes complicating effects present in the solid state to average to zero. Whereas liquid state NMR spectra show narrow lines, the corresponding NMR spectra from the solid state are normally composed of exceedingly broad resonance lines due to highly restricted molecular motion. It is, therefore, difficult to obtain directly as detailed information from the spectra of solids as from those derived from the liquid state. Studies on a new technique (SINNMR, the sonically induced narrowing of the NMR spectra of solids) to remove line broadening effects in the NMR spectra of the solid state are reported within this thesis. SINNMR involves narrowing the NMR absorptions from solid particles by irradiating them with ultrasound when they are suspended in a support liquid. It is proposed that ultrasound induces incoherent motion of the suspended particles, producing motional characteristics of the particles similar to those of rather large molecules. The first report of apparently successful experiments involving SINNMR[1] emphasised both the irreproducibility of the technique and the uncertainty regarding its true origin. If SINNMR can be made reproducible and the effect definitively attributed to the sonically induced incoherent motional averaging of particles, the technique could offer a simple alternative to the now classical magic-angle spinning (MAS) NMR[2] and the recently reported dynamic angle spinning (DAS)[3] and double rotation (DOR)[4] techniques. Evidence is presented in this thesis to support the proposal that ultrasound may be used to narrow the NMR spectral resonances from solids by inducing incoherent motion of particles suspended in support liquids and, additionally, for some solids, by inducing rotational motion of molecular constituents in the lattices of solids. Successful SINNMR line narrowing using 20 kHz ultrasound is reported for a variety of samples: including trisodium orthophosphate, polytetrafluoroethylene and aluminium alloys. Investigations of SINNMR line narrowing in trisodium phosphate have revealed the relationship between ultrasonic power, particle size and support liquid density for the production of optimum SINNMR conditions. It is also proposed that the incoherent motion of particles induced by 20 kHz ultrasound can originate from interactions between acoustically induced cavitation microjets and particles.