4,159 research outputs found

    Algorithms versus architectures for computational chemistry

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    The algorithms employed are computationally intensive and, as a result, increased performance (both algorithmic and architectural) is required to improve accuracy and to treat larger molecular systems. Several benchmark quantum chemistry codes are examined on a variety of architectures. While these codes are only a small portion of a typical quantum chemistry library, they illustrate many of the computationally intensive kernels and data manipulation requirements of some applications. Furthermore, understanding the performance of the existing algorithm on present and proposed supercomputers serves as a guide for future programs and algorithm development. The algorithms investigated are: (1) a sparse symmetric matrix vector product; (2) a four index integral transformation; and (3) the calculation of diatomic two electron Slater integrals. The vectorization strategies are examined for these algorithms for both the Cyber 205 and Cray XMP. In addition, multiprocessor implementations of the algorithms are looked at on the Cray XMP and on the MIT static data flow machine proposed by DENNIS

    A solution to the slow stabilisation of surface pressure sensors based on the Wilhelmy method

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    Dynamic measurement of surface pressure is of particular interest in the field of Langmuir monolayers, where the change in surface pressure throughout an experiment can provide information on the properties of the monolayer forming material, or on the reaction kinetics of the monolayer’s interaction with other materials. One of the most common methods for the measurement of dynamic surface pressure is the Wilhelmy plate method. This method measures changes in the forces acting upon a thin plate of material at the air-water interface; this measurement is then converted to surface pressure. One version of this method, which uses filter paper plates at the air-water interface, is particularly popular due to their relatively low cost. However, it has been seen that the use of filter paper plates attached to a Wilhelmy balance requires an initial stabilisation period lasting several hours, during which the readings drift from the original baseline. Here the cause of this drift is explored, considering how changes in the weight of the plate over time influence the assumptions on which the surface pressure is derived from the measurements made by the Wilhelmy balance. A simple method for preventing this drift through pre-soaking of the filter paper plates is presented

    Dissolved oxygen sensing using an optical fibre long period grating coated with hemoglobin

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    A long period grating fiber optic sensor coated with hemoglobin is used to detect dissolved oxygen. The sensitivity of this sensor to the ratio of dissolved carbon dioxide to dissolved oxygen is demonstrated via the conversion of carboxyhemoglobin to oxyhemoglobin on the sensor surface. The sensor shows good repeatability with a %CV of less than 1% for carboxyhemoglobin and oxyhemoglobin states with no measurable drift or hysteresis

    Overwrite fabrication and tuning of long period gratings

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    The central wavelengths of the resonance bands are critical aspect of the performance of long period gratings (LPGs) as sensors, particularly for devices designed to operate near the phase matching turning point (PMTP), where the sensitivity to measurements can vary rapidly. Generally, LPGs are characterized by their period, but the amplitude of the amplitude of the index modulation is also an important factor in determining the wavelengths of the resonance bands. Variations in fabrication between LPG sensors can increase or decrease the sensitivity of the LPG to strain, temperature or surrounding refractive index. Here, the technique of overwritten UV laser fabrication is demonstrated. It is shown that, on repeated overwriting, the resonance bands of an LPG exhibit significant wavelength shift, which can be monitored and which can be used to tune the resonance bands to the desired wavelengths. This technique is applied to periods in the range 100 to 200 µm, showing the cycle-to-cycle evolution of the resonance bands near the PMTPs of a number of cladding modes. The use of online monitoring is shown to reduce the resonance band sensor-to-sensor central wavelength variation from 10 nm to 3 nm

    Fabrication and optimisation of a fused filament 3D-printed microfluidic platform

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    A 3D-printed microfluidic device was designed and manufactured using a low cost ($2000) consumer grade fusion deposition modelling (FDM) 3D printer. FDM printers are not typically used, or are capable, of producing the fine detailed structures required for microfluidic fabrication. However, in this work, the optical transparency of the device was improved through manufacture optimisation to such a point that optical colorimetric assays can be performed in a 50 µl device. A colorimetric enzymatic cascade assay was optimised using glucose oxidase and horseradish peroxidase for the oxidative coupling of aminoantipyrine and chromotropic acid to produce a blue quinoneimine dye with a broad absorbance peaking at 590 nm for the quantification of glucose in solution. For comparison the assay was run in standard 96 well plates with a commercial plate reader. The results show the accurate and reproducible quantification of 0–10 mM glucose solution using a 3D-printed microfluidic optical device with performance comparable to that of a plate reader assay

    The margin of safety of a left double-lumen tracheobronchial tube depends on the length of the bronchial cuff and tip

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    Publisher's copy made available with the permission of the publisher © Australian Society of AnaesthetistsThe left tracheobronchial double-lumen tube is the commonest device to separate the left and right lungs for differential ventilation. With the appropriate tube, the left bronchial cuff is positioned in the bronchus so that the cuff is beyond the carina but the tip of the tube does not occlude the aperture of the left upper lobe bronchus. The difference between the length of the left main bronchus and the length of the cuff and tip of the bronchial segment of the tube has been termed 'the margin of safety' by Benumof. If the length of the cuff plus the tip exceeds that of the left main bronchus, there will be occlusion of the left upper lobe bronchus. The bronchial cuff and bronchial tip lengths were measured on two hundred and twenty left tracheobronchial (double-lumen) tubes from four manufacturers. The largest cuff–tip length was 40 mm with a Portex 41Fr tube but some 41Fr tubes from all manufacturers had cuff–tip lengths of 33 mm or greater which exceed the length of the shortest left main bronchus measured by Benumof. There was also a marked variation in cuff–tip lengths of the same size tube from the same manufacturer. The largest variation was 18 mm for the Portex 41 but substantial variation of 8 mm or more was found in at least one French size of all manufacturers. Users must be aware that significant cuff–tip length variation occurs and match the selected tube to the patient to ensure an adequate margin of safety.L. Partridge, W. J. Russellhttp://www.aaic.net.au/Article.asp?D=200600

    On the electron affinity of the oxygen atom

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    The electron affinity (EA) of oxygen is computed to be 1.287 eV, using 2p electron full configuration-interaction (CI) wave functions expanded in a 6s5p3d2f Slater-type orbital basis. The best complete active space self-consistent field - multireference CI (CASSCF-MRCI) result including only 2p correlation is 1.263 eV. However, inclusion of 2s intrashell and 2s2p intershell correlation increases the computed EA to 1.290 at the CASSCF-MRCI level. At the full CI basis set limit, the 2s contribution to the electron affinity is estimated to be as large as 0.1 eV. This study clearly establishes the synergistic effect between the higher excitations and basis set completeness on the electron affinity when the 2s electrons are correlated

    The Transfer of Coherence by Collisions of 3He Atoms

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