Steering in computational science: Mesoscale modelling and simulation

This paper outlines the benefits of computational steering for high performance computing applications. Lattice-Boltzmann mesoscale fluid simulations of binary and ternary amphiphilic fluids in two and three dimensions are used to illustrate the substantial improvements which computational steering offers in terms of resource efficiency and time to discover new physics. We discuss details of our current steering implementations and describe their future outlook with the advent of computational grids.     

空气中激光烧蚀Cu产生等离子体发射光谱的研究

利用Q-开关Nd:YAG激光器产生的1.06 μm、10 ns的脉冲激光聚焦在空气中的Cu靶上,观测了激光诱导的Cu等离子体发射光谱.采用不同的激光能量,分析了波长范围为440 nm到540 nm的空间分辨发射光谱.在局部热力学平衡(LTE)条件近似下,根据谱线的相对强度,得到了等离子体电子温度约在104 K以上,给出了靶面附近电子温度的空间演化规律,并探讨了N(Ⅱ)500.52 nm谱线的谱线强度和半高全宽随激光能量的变化规律.     

Sorption of traces of silver ions onto polyurethane foam from acidic solution

The sorption of traces of silver ions onto polyurethane foam (PUF) has been investigated in detail. Maximum sorption of silver (K(d)=6109 cm(3) g(-1), %sorption>97.5%) has been achieved from 1 M nitric acid solution after equilibrating silver ions with approximately 29 mg PUF for 20 min. The kinetics and thermodynamics of the sorption of silver ions onto PUF have also been studied. The sorption of silver ions onto PUF follows a first-order rate equation, which results as 0.177 min(-1). The variation of sorption with temperature yields the values of DeltaH=-56.1+/-3.2 kJ mol(-1), DeltaS=-159.7+/-10.5 J mol(-1) K(-1) and DeltaG=-8.68+/-0.09 kJ mol(-1) at 298 K with a correlation factor gamma=0.9919. The sorption data were subjected to different sorption isotherms. The sorption follows Langmuir, Freundlich and Dubinin-Radushkevich (D-R) isotherms. The values of Langmuir isotherms Q=65.4+/-1.5 mumol g(-1) and b=(4.79+/-1.16)x10(4) dm(3) mol(-1) have been evaluated for Langmuir sorption constants, whereas the Freundlich sorption isotherm gives the value 1/n=0.12+/-0.02 and A=0.15+/-0.03 mmol g(-1). The D-R parameters computed were beta=-0.000817+/-0.000206 mol(2) kJ(-2), X(m)=76.8+/-8.7 mumol g(-1) and E=24.7+/-3.2 kJ mol(-1). The influence of common ions on the sorption was also examined. It is observed that Hg(II), thiourea, Al(III), thiocyanate and thiosulphate reduce the sorption, whereas Cu(II), citrate and acetate ions enhance the sorption significantly. It can be concluded that PUF may be used to remove traces of silver ions from its very dilute solutions or for its preconcentration from aqueous acidic solutions.     

Studies on the adsorption behaviour of trace amounts of cerium on manganese dioxide from aqueous solutions in the presence of complexing agents

Adsorption behaviour of trace amounts of cerium on manganese dioxide has been studied as a function of pH (1–10) in the presence of EDTA, oxalate, citrate, tartrate, cyanide and thiocyanate ions. The influence of their concentration on the adsorption has also been investigated. Maximum adsorption of cerium has been noticed at pH6. Under specific conditions, adsorption of other metal ions has been measured for comparison. Low distribution coefficients are obtained for Cs(I) and Hg(II) in the presence of oxalate, and for Cr(III) in the presence of thiocyanate ions. Based on these data, separation of cesium, chromium and mercury from rare earths and cerium scavenging in natural water or in waste water treatment can be achieved.     

Extraction and separation of mercury from toxic elements arsenic,cadmium, antimony and thallium,and other metal ions

Extraction of mercury with 3-methyl-1-phenyl-4-trifluoroacetyl-pyrazolin-5-one /FAP/ in chloroform has been described. Maximum extraction /97.3%/ and a distribution coefficient /D/ of 36.5 have been achieved at pH 8. Among the anions tested, thiourea, thiosulphate and cyanide mask the extraction of mercury. Solution of O. 2M KCN was found most suitable stripping agent for mercury. Decontamination data show that mercury can be separated from toxic elements arsenic, cadmium, antimony and thallium; and from other metal ions i. e. Ga/III/, In/III/, Ge/IV/, Sn/II/, Fe/II/, Ir/IV/ and Pt/IV/. A few separations of analytical and radiochemical importance have been discussed.     

Thermodynamics of adsorption of cerium on lead dioxide

Adsorption of cerium on lead dioxide from aqueous solutions has been studied as a function of shaking time, amount of adsorbent, pH, concentration of the adsorbate and temperature. The adsorption process is endothermic and the distribution coefficient (K_D) increases with increasing temperature. The data fit very well the Langmuir, Freundlich, and Dubinin-Raduskevich Isotherms and their corresponding constants were calculated. H^o and S^o were calculated from the slope and intercept of plots of lnK_D vs. 1/T. G^o values decreases with increasing temperature, showing that the adsorption of Ce(III) is more favorable at high temperature. The endothermacity of the adsorption process is discussed.     

Determination of fluorine in solids down to 120 μg/g by wavelength dispersive X-ray fluorescence spectrometry

An X-ray fluorescence spectrometric method is described for the determination of fluorine from percent level down to 120 g/g in fluoropolymers and in fluoride samples. The method is based on the measurement of the intensity of first order line for 30 seconds using a flow proportional counter and a multilayer AXO6 crystal (2d=5.52 nm). The calibration curves of first degree base polynomials are linear over the concentration range of 8000–120 g/g and of 48.92–76% measured. The precision and accuracy obtained for polymer samples in percent level of fluorine are up to ±0.5 and within ±1%, respectively. However, the precision () for trace concentrations is in the range from 8 to 20%. In most cases the accuracy is up to ±7%, ±5% and ±4% in the concentration range of 120–8000 g/g, 801–8000 g/g and of 120–400 g/g, respectively. The time needed to analyze one sample including calibration and regression analysis is about 8 minutes.     

Extraction of group IB,IIB and III-VA elements with 1-phenyl-3-methyl-4-trifluoroacetyl-pyrazolone-5

The extraction of group IB, IIB and IIA-VA elements with 1-phenyl-3-methyl-4-trifluoroacetyl-pyrazolone-5 in chloroform has been investigated as a function of pH. The stripping of metal ions into solutions of KCN, HClO₄ and appropriate pH buffers has been studied. The masking effects of cyanide, citrate, iodide, thiosulphate and thiourea on the extraction have been examined. Selective group and individual separations have been proposed on the basis of pH control, masking effects and back-extraction.     

Adsorption behaviour of microamounts of cesium on manganese dioxide

The adsorption of cesium on manganese dioxide from aqueous solutions has been studied in relation to pertinent variables such as shaking time, pH, composition of aqueous solutions, mass of adsorbent (10 mg–1 g) and concentration of adsorbate (10^–6–5·10^–3 M), using a radiotracer technique. The influence of various anions and cations on cesium adsorption was examined. The distribution coefficient of a variety of other elements was determined under similar conditions. The adsorption of cesium obeys a Freundlich-type isotherm over the entire concentration range investigated, whereas the Langmuir-type isotherm is followed only at moderate concentrations.