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Abstract Platinum is studied, theoretically, under very high compression. The calculated equation of state is found to agree well with the recent experimental data. At V/V0 = 0.4, where V0 is the experimental equilibrium volume, we find a transition from the face centered cubic structure (fcc), found at ambient pressure, to the body centered cubic structure (bcc). The calculated transition pressure is 26 Mbar. The stabilization of the bcc structure is explained by the eigen value sum. 相似文献
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BIT Numerical Mathematics - 相似文献
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Dirion B Cobb Z Schillinger E Andersson LI Sellergren B 《Journal of the American Chemical Society》2003,125(49):15101-15109
A technique allowing high-throughput synthesis and evaluation of molecularly imprinted polymer sorbents at a reduced scale (mini-MIPs) was developed and used for the optimization of MIPs for use in pure aqueous environments. The technique incorporated a 4-port liquid-handling robot for the rapid dispensing of monomers, templates, solvents and initiator into the reaction vessels of a 96-well plate. A library of 80 polymers, each ca. 50 mg, could thus be prepared in 24 h. The MIP rebinding capacity and selectivity could be rapidly assessed in the batch mode by quantifying nonbound fractions in parallel using a UV monochromator plate reader. This allowed a complete evaluation of the binding characteristics of an 80 polymer library in approximately 1 week. With the objective of optimizing a polymer imprinted with the local anaesthetic Bupivacaine for use in pure aqueous systems, a polymer library was prepared by varying the original poly(MAA-co-EDMA) MIP composition. The variable factors were the added amount of the hydrophilic comonomer, 2-hydroxyethyl methacrylate (HEMA), the cross-linking ratio, and the porogen. This optimization resulted in polymers showing high imprinting factors (IF = K(MIP)/K(NIP)) in water as a result, mainly, of reduced binding to the nonimprinted polymer. Normal scale batches of these materials showed strong retention of the template and low nonspecific binding when assessed as chromatographic stationary phases using pure phosphate buffer, pH 7.4, as mobile phase, by equilibrium batch rebinding experiments and as sorbents for extractions of the analyte from blood plasma samples. 相似文献
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Zeitschrift für Physik A Hadrons and nuclei - Es wird über eine experimentelle Untersuchung des Stark-Effektes einiger Singulettlinien des Cadmiums λ 4663 Å und λ 6439... 相似文献
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Urraca JL Aureliano CS Schillinger E Esselmann H Wiltfang J Sellergren B 《Journal of the American Chemical Society》2011,133(24):9220-9223
Treatment of Alzheimer's disease (AD) is plagued by a lack of practical and reliable methods allowing early diagnosis of the disease. We here demonstrate that robust receptors prepared by molecular imprinting successfully address current limitations of biologically derived receptors in displaying affinity for hydrophobic peptide biomarkers for AD under denaturing conditions. C-terminal epitope-imprinted polymers showing enhanced binding affinity for Aβ1-42 were first identified from a 96-polymer combinatorial library. This information was then used to synthesize molecularly imprinted polymers for both of the β-amyloid (Aβ) isoforms and a corresponding nonimprinted polymer. A solid-phase extraction method was developed to be compatible with sample loading under conditions of complete protein denaturation. This resulted in a method capable of quantitatively and selectively enriching a shorter C-terminal peptide corresponding to the sequences Aβ33-40 and Aβ33-42 as well as the full-length sequence Aβ1-40 and Aβ1-42 from a 4 M guanidinum chloride solution. Application of the method to serum allowed selective, high-recovery extraction of both biomarkers at spiking levels marginally higher than clinically relevant concentrations found in cerebrospinal fluid. 相似文献
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Börje Folkesson Ragnar Larsson 《Journal of Electron Spectroscopy and Related Phenomena》1982,26(2):157-166
A series of simple thiocyanato complex ions have been investigated as their tetraphenylphosphonium and potassium salts. The binding energies of N, C and S were determined as well as those of the metals. From the first-mentioned data effective charge-values were estimated for the atoms of the ligands. For this purpose linear relations Eb = kq + Eb0 were used that had been previously established within a scheme having C1s (phenyl) as the internal standard.From the data thus obtained the effective charge on the metal atoms was estimated. For elements where we have sufficient data the same type of linear relation seems to he followed. Tentatively valid examples are Eb(Ni) = 6.74qNi + 848.3 eV and Eb(Pd) = 4.45qPd + 333.9 eV.In this interpretation the atoms of the metals are considered to be positively charged and surrounded by the negative charge of the electrons occupying the s band.It is further suggested for complexes with pronounced π backbonding (Pt(SCN)42?, Pd(SCN)42? and Hg(SCN)42?) that the C 1s binding energy measured for the carbon atom of the SCN? ligand is composed of the ionisation energy from the 1s level and an additional term corresponding to the intraligand π → π* transition. 相似文献
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Recent experimental M45N67N67 Auger energies for Ta, W, Ir, Pt, Au, Hg and Pb are analyzed in terms of the complete screening picture. For the shift in the double-hole (N67N67) binding energy between the free atom and the metal a good agreement is found between theory and experiment. The variation of the shift throughout the 5d series and beyond reflects different types of screening of the two core holes, i.e. a large shift in the case of d-type screening and a considerably smaller shift for sp-type screening. 相似文献