Finite-temperature vibronic spectra from the split-operator coherence thermofield dynamics.

We present a numerically exact approach for evaluating vibrationally resolved electronic spectra at finite temperatures using the coherence thermofield dynamics. In this method, which avoids implementing an algorithm for solving the von Neumann equation for coherence, the thermal vibrational ensemble is first mapped to a pure-state wavepacket in an augmented space, and this wavepacket is then propagated by solving the standard, zero-temperature Schrödinger equation with the split-operator Fourier method. We show that the finite-temperature spectra obtained with the coherence thermofield dynamics in a Morse potential agree exactly with those computed by Boltzmann-averaging the spectra of individual vibrational levels. Because the split-operator thermofield dynamics on a full tensor-product grid is restricted to low-dimensional systems, we briefly discuss how the accessible dimensionality can be increased by various techniques developed for the zero-temperature split-operator Fourier method.

Nitrogen doped carbon spheres with wrinkled cages for the selective oxidation of 5-hydroxymethylfurfural to 5-formyl-2-furancarboxylic acid.

Nitrogen doped carbon spheres with wrinkled cages (NCSWCs), which were used for the first time as metal-free catalysts, exhibited high catalytic activity and selectivity in the oxidation of 5-hydroxymethylfurfural (HMF) to 5-formyl-2-furancarboxylic acid (FFCA) under base-free conditions using tert-butyl hydroperoxide (TBHP) as the oxidant. The mechanistic studies found that this reaction was catalyzed by the synergy between NCSWCs and TBHP. The density functional theory (DFT) calculations further suggested that the hydroperoxyl radicals from TBHP adsorbed on the carbon atoms adjacent to the graphitic N atoms are the active sites.

Complete remission of refractory pemphigus vulgaris in a Chinese patient with mutated NUDT15 by combination of minimal doses of azathioprine and prednisone.

Although azathioprine (AZA) combined with corticosteroids remains the first-line therapy to treat patients with pemphigus vulgaris (PV), there are increasing reports of AZA-induced leukopenia, which provides the rationale for monitoring the blood cell count and testing the genotypes at the thiopurine methyltransferase (TPMT) and the nucleoside diphosphate-linked moiety X-type motif 15 (NUDT15) genes. Here, we reported a case of persistent refractory PV in a Chinese patient with three runs of AZA-corticosteroids treatment. In the first two runs he received AZA-corticosteroids at standard or slightly reduced doses and developed leukopenia. In the third run of treatment, he was found to have NUDT15 mutation (rs116855232) and wild-type homozygous TPMT*3C (rs1142345), treatment with minimal doses of AZA and prednisone resulted in a complete remission of PV without any side effects including leukopenia. Our observations not only highlight the benefits of testing the TPMT and NUDT15 genotypes and monitoring the dynamic changes of the white blood cell count in guiding the AZA therapy, but also suggest the potential of using the AZA-corticosteroids combination at very low doses in the treatment of refractory PV.

Semiclassical Approach to Photophysics Beyond Kasha's Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene.

Azulene is a prototypical molecule with an anomalous fluorescence from the second excited electronic state, thus violating Kasha's rule, and with an emission spectrum that cannot be understood within the Condon approximation. To better understand the photophysics and spectroscopy of azulene and other nonconventional molecules, we developed a systematic, general, and efficient computational approach combining the semiclassical dynamics of nuclei with ab initio electronic structure. First, to analyze the nonadiabatic effects, we complement the standard population dynamics by a rigorous measure of adiabaticity, estimated with the multiple-surface dephasing representation. Second, we propose a new semiclassical method for simulating non-Condon spectra, which combines the extended thawed Gaussian approximation with the efficient single-Hessian approach. S1 ← S0 and S2 ← S0 absorption and S2 → S0 emission spectra of azulene, recorded in a new set of experiments, agree very well with our calculations. We find that accuracy of the evaluated spectra requires the treatment of anharmonicity, Herzberg-Teller, and mode-mixing effects.

Selective oxidation of glycerol to tartronic acid over Pt/N-doped mesoporous carbon with extra framework magnesium catalysts under base-free conditions.

N-Doped mesoporous carbons (NMCs) with extra framework magnesium were prepared by a one-pot method and used as supports for Pt catalysts. The surface basicity of NMC improved in the presence of extra framework magnesium (e.g., -Ph-O-Mg), meanwhile, the electron density of Pt was enriched by the electron transfer from graphitic N in NMC to Pt. As a result, the catalytic activity of the supported Pt catalyst was improved to be able to selectively oxidize glycerol (GLY) to tartronic acid (TA) under base-free conditions.

Production of cellulase by Trichoderma reesei from pretreated straw and furfural residues.

In this study, furfural residues were used as a substrate for cellulase production by the fungi Trichoderma reesei. The results indicated that a low pH and the presence of lignin in the furfural residues have an obvious impact on cellulase production by T. reesei. After pH adjustment, furfural residues could be used for cellulase production by T. reesei, with a higher filter paper activity (FPA) and a higher activity of CMCase compared to that yielded from furfural residues with pH unadjusted. After being washed with 1.6% (w/v) H2O2, all of the lignin in the furfural residues was removed, and an FPA of 7.1 FPU ml-1 and a CMCase activity of 3.4 IU ml-1 were obtained in 115 h, while pretreated straw could yield an FPA of 8.0 FPU ml-1 and a CMCase activity of 2.7 IU ml-1 in 160 h. Moreover, after being treated with H2O2, furfural residues could be used as an inducer in the production of cellulases. With the treated furfural residues added into the medium at the beginning of cultivation, T. reesei gave the maximum FPA (8.4 FPU ml-1) and CMCase activity (4.8 IU ml-1) at 142 h from pretreated straw, which is relatively high for cellulase production compared to that from most other agricultural wastes reported.

Osmotically driven membrane process for the management of urban runoff in coastal regions.

An osmotic detention pond was proposed for the management of urban runoff in coastal regions. Forward osmosis was employed as a bridge to utilize natural osmotic energy from seawater for concentrating and reusing urban runoff water, and as a barrier to reject runoff-derived contaminants. The process was demonstrated by a lab scale testing using synthetic urban runoff (as the feed solution) and synthetic seawater (as the draw solution). The submerged forward osmosis process was conducted under neutral, acidic and natural organic matter fouling condition, respectively. Forward osmosis flux decline was mainly attributed to the dilution of seawater during a semi-batch process in lab scale testing. However, it is possible to minimize flux decrease by maintaining a constant salinity at the draw solution side. Various changes in urban runoff water quality, including acidic conditions (acid rain) and natural organic matter presence, did not show significant effects on the rejection of trace metals and phosphorus, but influenced salt leakage and the rejection of nitrate and total nitrogen. Rejection of trace metals varied from 98% to 100%, phosphorus varied from 97% to 100, nitrate varied from 52% to 94% and total nitrogen varied from 65% to 85% under different feed water conditions. The work described in this study contributes to an integrated system of urban runoff management, seawater desalination and possible power generation in coastal regions to achieve a sustainable solution to the water-energy nexus.

Flux patterns and membrane fouling propensity during desalination of seawater by forward osmosis.

The membrane fouling propensity of natural seawater during forward osmosis was studied. Seawater from the Red Sea was used as the feed in a forward osmosis process while a 2M sodium chloride solution was used as the draw solution. The process was conducted in a semi-batch mode under two crossflow velocities, 16.7 cm/s and 4.2 cm/s. For the first time reported, silica scaling was found to be the dominant inorganic fouling (scaling) on the surface of membrane active layer during seawater forward osmosis. Polymerization of dissolved silica was the major mechanism for the formation of silica scaling. After ten batches of seawater forward osmosis, the membrane surface was covered by a fouling layer of assorted polymerized silica clusters and natural organic matter, especially biopolymers. Moreover, the absorbed biopolymers also provided bacterial attachment sites. The accumulated organic fouling could be partially removed by water flushing while the polymerized silica was difficult to remove. The rate of flux decline was about 53% with a crossflow velocity of 16.7 cm/s while reaching more than 70% with a crossflow velocity of 4.2 cm/s. Both concentration polarization and fouling played roles in the decrease of flux. The salt rejection was stable at about 98% during seawater forward osmosis. In addition, an almost complete rejection of natural organic matter was attained. The results from this study are valuable for the design and development of a successful protocol for a pretreatment process before seawater forward osmosis and a cleaning method for fouled membranes.

[Analysis for skeletal age less than "age" in judicial expertise in 303 cases].

OBJECTIVE: To discuss the phenomenon and the possible causes for the skeletal age less than the "real age" in the judicial expertise. METHODS: With referring to the skeletal age verification value provided by the inspection sample pertaining to CHN scoring method, combining with the relevant materials such as "age" and "residence" information provided by the police authority while performing expertise, as well as tracking down and re-visiting some cases, we retrospectively analyzed 829 cases. RESULTS: There were 303 cases for the skeletal age less than "real age" in total, which accounted for 36.6% (303/829), and accounted for 40.8% (303/742) in 742 cases with "age" cases. If the normal age range between both was less than 0.5 year (including 0.5), the numbers of such cases decreased to 190 cases, which accounted for 22.9% (190/829) and 25.6% (190/742), respectively. When the difference was within 0.5, the "age" close to the skeletal age would be more reliable. It was difficult to confirm which one was wrong if the difference was 0.6-2.0 years. However, the error possibility in "age" would increase with increasing the difference value. CONCLUSION: Many uncertain factors may lead to that the skeletal age was less than the "age". The occurring rate for the skeletal age less than "age" is not low. The identification conclusion shall be made with caution after comprehensive assessment.

Analysis for skeletal age less than "age" in judicial expertise in 303 cases / 法医学杂志

OBJECTIVE@#To discuss the phenomenon and the possible causes for the skeletal age less than the "real age" in the judicial expertise.@*METHODS@#With referring to the skeletal age verification value provided by the inspection sample pertaining to CHN scoring method, combining with the relevant materials such as "age" and "residence" information provided by the police authority while performing expertise, as well as tracking down and re-visiting some cases, we retrospectively analyzed 829 cases.@*RESULTS@#There were 303 cases for the skeletal age less than "real age" in total, which accounted for 36.6% (303/829), and accounted for 40.8% (303/742) in 742 cases with "age" cases. If the normal age range between both was less than 0.5 year (including 0.5), the numbers of such cases decreased to 190 cases, which accounted for 22.9% (190/829) and 25.6% (190/742), respectively. When the difference was within 0.5, the "age" close to the skeletal age would be more reliable. It was difficult to confirm which one was wrong if the difference was 0.6-2.0 years. However, the error possibility in "age" would increase with increasing the difference value.@*CONCLUSION@#Many uncertain factors may lead to that the skeletal age was less than the "age". The occurring rate for the skeletal age less than "age" is not low. The identification conclusion shall be made with caution after comprehensive assessment.

[Prokaryotice expression of the NS1 gene of PPV and renaturation of the recombinant protein].

The antigen of NS1 gene of PPV was amplified by PCR, and the amplified fragments were cloned into the prokaryotic expression vector pGEX-4T-1. The insert position, the size and the frame were identified by PCR, restriction enzyme digestion and the sequence analysis of the recombinant plasmids. The sequence analysis results of pGEX-NS1-HN1 showed that the prokaryotic expression vector was successfully constructed. The target gene was successfully expressed in the host cell BL21 when induced with IPTG. The expression was optimized with proper inducing conditions of 1.0mmol/L IPTG, 10 hours and 37 degree C induction. The expression of the target protein added up to 29.8% of the total bacterial protein. The results of SDS-PAGE indicated that molecular weight of the expressed protein was about 52kDa and the expressed protein mainly existed in the inclusion body. Western blot analysis proved the recombinant protein has good reactive ability against PPV positive serum. The pGEX-NS1-HN1 inclusion body was dissolved with 8mol/L urea. Then the expressed protein was renatured by dilution method and the systems of GSH and GSSG. ELISA detection proved the renaturation protein has good biological activity.

Direct functionalization of the hydroxyl group of the 6-mercapto-1-hexanol (MCH) ligand attached to gold nanoclusters.

Au-MCH nanoclusters of (1.5 +/- 0.3) nm diameter (MCH = 6-mercapto-1-hexanol, HS-(CH2)6-OH) have been prepared and characterized by Transmission Electron Microscopy (TEM), UV-visible, Nuclear Magnetic Resonance (NMR), Fourier Transform Infrared (FTIR) absorption spectroscopies, X-ray Powder Diffraction (XRD), and Thermogravimetric Analysis (TGA). While in nanocluster form dispersed in solution, the OH terminal group of the MCH ligand has been directly functionalized through small organic molecule reactions in near-quantitative yield (>90%) to generate ester, carbamate, carboxylic acid, nitrite, and aldehyde groups, as recorded by FTIR spectroscopy. The size of the final gold nanocluster derivative is preserved for all the reactions studied here.

[Influence of raising oxygen content on function of platelet concentrate during preservation].

To explore the influence of raising oxygen (dissolved oxygen) content on function of platelet concentrate, the platelet concentrate was prepared by a CS-3000 plus blood cell separator. Experiments were divided into 2 groups: test group and control group. After raising oxygen content in platelet plasma under sterile operation, the platelet samples of two groups were preserved in oscillator with horizontal oscillation at 22 +/- 2 degrees C. The platelet count, platelet aggregation rate, lactic acid content and CD62p expression level of platelet were detected on 0, 1, 2, 3, 4, 5 days of platelet preservation. The results showed that the platelet count and platelet aggregation rate decreased with prolongation of preserved time, while the lactic acid content and CD62p expression level of platelet increased gradually. Compared with control group, there were significant differences in aggregation rate of platelet preserved for 2-3 days, and in CD62p expression level of platelet preserved for 1-3 days, while significant difference was found in lactic acid content of platelet preserved for 1-3 days. It is concluded that raising content of oxygen in platelet plasma can provide more oxygen to compensate oxygen supply deficiency for platelet metabolism and improve the efficiency of platelet oxygenic metabolism and the quality of platelet during preservation.

The relationship between the p53 expression and MRI manifestion of the T-staging and the lymph nodes metastasis of the nasopharyngeal carcinoma / 中华放射学杂志

0.05).The expression rate of p53 protein in patients with cervical lymph nodes metastasis(≥4cm)was 81.8%(9/11),in cervical lymph nodes metastasis (