The structural and electronic properties of (001) surface of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with first-principles calculations.

CONTEXT: 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is a typical insensitive energetic material. It can be used in explosive formulations, such as PBX-9502 and LX-17-0. TATB is an intriguing and unusual explosive for another reason: it crystallizes into a wide array of planar hydrogen bonds, forming a graphite-like layered structure. Therefore, TATB is one of the important research objects, and its surface structure needs to be deeply understood. In this research work, the electronic and energetic properties of TATB (001) surface are explored. METHODS: In this paper, the structural, electronic, energetic properties and impact sensitivity of TATB (001) surface structure at 0 and -3 GPa along with x-axis were calculated in this study using the first-principles calculations. The calculations in this paper are performed in the CASTEP code, which is based on the density functional theory with the first-principles calculation method using the plan-wave pseudopotential approach. The exchange-correlation interaction was adopted by the generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) functional. The DFT-D method with the Grimme correction accurately models van der Waals interactions. To model the surface structures of TATB, the planar slab method was employed. We constructed TATB (001) periodic slabs including three layers with a 15-Å vacuum layer.

Deubiquitinase CYLD regulates excitatory synaptic transmission and short-term plasticity in the hippocampus.

The fate of proteins is determined by the addition of various forms of polyubiquitin during ubiquitin-mediated proteasomal degradation. Cylindromatosis (CYLD), a K63-specific deubiquitinase, is enriched in postsynaptic density fractions of the rodent central nervous system (CNS), but the synaptic role of CYLD in the CNS is poorly understand. Here we show that CYLD deficiency (Cyld-/-) results in reduced intrinsic hippocampal neuronal firing, a decrease in the frequency of spontaneous excitatory postsynaptic currents and a decrease in the amplitude of field excitatory postsynaptic potentials. Moreover, Cyld-/- hippocampus shows downregulated levels of presynaptic vesicular glutamate transporter 1 (vGlut1) and upregulated levels of postsynaptic GluA1, a subunit of the AMPA receptor, together with an altered paired-pulse ratio (PPR). We also found increased activation of astrocytes and microglia in the hippocampus of Cyld-/- mice. The present study suggests a critical role for CYLD in mediating hippocampal neuronal and synaptic activity.

A method for predicting the molar heat capacities of HBr and HCl gases based on the full set of molecular rovibrational energies.

A new method is presented for one to obtain the molar heat capacities of diatomic macroscopic gas with a full set of microscopic molecular rovibrational energies. Based on an accurate experimental vibrational energies subset of a diatomic electronic ground state, the full vibrational energies can be obtained by using the variational algebraic method (VAM), the potential energy curves (PECs) will be constructed by the Rydberg-Klein-Rees (RKR) method, the full set of rovibrational energies will be calculated by the LEVEL program, and then the partition functions and the molar heat capacities of macroscopic gas can be calculated with the help of the quantum statistical ensemble theory. Applying the method to the ground state HBr and HCl gases, it is found that the relative errors of the partition functions calculated in the temperature range of 300 âˆ¼ 6000 K are in excellent agreement with those obtained from TIPS database, and the calculated molar heat capacities are closer to the experimental values than those calculated by other methods without considering the energy levels of highly excited quantum states. The present method provides an effective new way for one to obtain the full set of molecular rovibrational energies and the molar heat capacities of macroscopic gas through the microscopic spectral information of a diatomic system.

Deficiency of the CYLD Impairs Fear Memory of Mice and Disrupts Neuronal Activity and Synaptic Transmission in the Basolateral Amygdala.

Fear learning and memory are crucial for animal survival. Abnormal fear memory is a hallmark of many neuropsychiatric disorders. Appropriate neuronal activation and excitability in the basolateral amygdala (BLA) are necessary for the formation of fear memory. The gene cylindromatosis (Cyld), which encodes a lysine-63 deubiquitinase, is expressed in several brain regions including the amygdala. The functions of the cylindromatosis protein (CYLD) in the regulation of the neuronal activity, neural circuits and fear memory, remain largely unknown, however. Here, we report that Cyld knockout impairs amygdala-dependent tone-cued fear memory. The number of c-Fos+ neurons responding to the tone-cued fear test was reduced in the BLA of Cyld -/- mice, suggesting that the absence of CYLD causes aberrant neuronal activation. We found that this aberrant neuronal activation in the BLA of Cyld -/- mice may relate to the decreased excitability of principal neurons. Another possibility of aberrant neuronal activation could be the impaired excitatory synaptic transmission in the BLA of Cyld -/- mice. Specifically, both the frequency of spontaneous excitatory postsynaptic currents and the amplitude of miniature excitatory postsynaptic currents in BLA principal neurons were decreased. In addition, Cyld mutation caused an increase in both the frequency of miniature inhibitory postsynaptic currents in principal neurons and the number of parvalbumin+ interneurons, consistent with excessive local circuit inhibition in the BLA of Cyld -/- mice. Taken together, these results suggest that CYLD deficiency disrupts the neuronal activity and synaptic transmission in the BLA of mice which may contribute to the impaired fear memory observed in Cyld -/- mice.

[Experiment on Recovery of Phosphorus from Aqueous Solution by Calcium Doped Fe3O4].

Adsorption is an economical and effective method for recovering phosphate from wastewater. In order to improve the adsorption capacity of Fe3O4 for phosphate and for easy separation from water under the action of an external magnetic field, CaO2 was used in this study as an oxidant to partially oxidize Fe2+. A phosphorus recovery adsorbent, Ca doped Fe3O4 (CMIO), was prepared and was characterized by X-ray diffraction (XRD), X-ray fluorescence (XRF) and vibrating sample magnetometer (VSM) techniques. The results showed that CMIO had a Ca2+ doped Fe3O4 crystal structure with a saturation magnetization of 38.82 emu·g-1, which was easily separated from water by using an external magnetic field. The phosphorus adsorption capacity of the CMIO decreased with an increase of pH value. When pH=2 and T=25℃, the maximum adsorption capacity was 24.10 mg·g-1, which is almost five times the adsorption capacity of pure Fe3O4. The phosphorus adsorption of CMIO was in accord with the Langmuir isotherm adsorption model, and the adsorption process followed the pseudo-second order kinetic model. The complexation of phosphate occurred on the inner surface of the CMIO to form a ≡Fe-Ca-P ternary complex, which can adsorb phosphorus. Compared with other anions in the aqueous solution, CMIO had good adsorption selectivity to PO43-, and the adsorbed PO43- could be desorbed by NaOH solution.The quality loss of the CMIO was less than 4% once, and multiple recycling was possible.

[Research on high sensitivity temperature sensor based on Mach-Zehnder interferometer with waist-enlarged fiber bitapers].

Optical fiber sensing technology is one of the very promising techniques in sensing fields. A high sensitivity high temperature sensor based on inline optical fiber Mach-Zehnder(M-Z) interferometer by using standard single mode fiber with two waist-enlarged bitapers is proposed in the present paper. The waist-enlarged bitapers are considered as couplers, the distance between the two bitapers is the sensing arm. The light in the lead-in fiber core couples into the sensing arms' fiber core and cladding by the first bitaper, and then propagate in them. The phase difference between core mode and cladding mode is produced when the light reaches the second bitaper. Then the second bitaper couples the light into the lead-out single-mode fiber to get the interference spectrum. The sensors with different length were fabricated. The relationship between the sensor length and interference period, and the temperature response of the.sensor were studied by experiments. The results show that the 35 mm long sensor has a high sensitivity of 0.115 nm x degrees C(-1) in the range of 30-400 degrees C. The transmission spectrum of the sensor was also analyzed by the fast Fourier transform. It shows that only LP01 mode and LP08 mode propagate in the sensor. Thesensor has advantages of small size, high precision, and immunity to electromagnetic inteference. In addition, it is of easy fabrication, high signal-to-noise ratio, light weight, and high sensitivity, and could be operated under high temperature. This kind of sensor is a good candidate for high temperature measurement of hot gas, oil and gas well logging and other areas.

Clinical study of hepatectomy combined with Jianpi Huayu Therapy for hepatocellular carcinoma.

BACKGROUND: Traditional Chinese Medicine (TCM) possesses several advantages for treating patients with hepatocellular carcinoma (HCC). The theory of 'Jianpi Huayu Therapy' rooted from 'Jin Kui Yao Lue' is one of the most important therapies in this respect. This study was conducted to investigate the clinical effect and safety of hepatectomy combining with 'Jianpi Huayu Therapy' in the treatment of HCC. MATERIALS AND METHODS: One hundred and twenty patients with HCC were randomized allocated into hepatectomy combined with 'Jianpi Huayu Therapy' group (treatment group, n=60) and hepatectomy alone group (control group, n=60). Disease-free survival (DFS) and overall survival (OS) were the primary end-points. Liver function at the end of one week after surgery, complications, average days of hospitalization as well as performance status (PS) at the end of one month post operation were also compared. RESULTS: No significant differences existed between two groups on baseline analysis (p>0.05). No treatment related mortality occurred in either group. Post-operative complications were detected among 14 patients (23.3%) in the treatment group, and 12 (20.0%) in the control group (p=0.658). Alanine aminotransferase (ALT) at the end of one week after operation was lower in the treatment than control groups (p=0.042). No significant differences in other indexes of liver function were discovered between two groups. Average days of hospitalization reduced by 0.9 day in treatment group than in control (p=0.034). During follow-up, 104 patients (86.6%) developed recurrence. The rates of 1-, 3-, and 5-year DFS and median DFS for all patients were 77.4%, 26.3%, 9.0% and 25.6 months (range, 6.0~68.0), respectively (78.2%, 29.2%, 14.3% and 28.7 months for the 48 patients in the treatment group and 75.0%, 23.3%, 6.4%, and 22.6 months for the 56 patients in the control group (p=0.045)). 101 patients had died at the time of censor, with 1-, 3-, and 5-year overall survival rates and median survival for all patients of 97.5%, 76.4%, 40.5% and 51.2 months (range, 10.0~72.0), respectively (98.3%, 78.0%, 43.6% and 52.6 months, for treatment and 96.7%, 74.7%, 37.4%, and 49.8 months, for controls, respectively (p=0.048)). CONCLUSIONS: Hepatectomy combined with 'Jianpi Huayu therapy' was effective in the treatment of HCC, and reduced post-operative recurrence and metastasis and improved DFS and OS of HCC patients.

Determination of pesticide residues in tea by gas chromatography/triple quadrupole mass spectrometry with solid-phase extraction.

An analytical method was developed for determination of multipesticide residues, including organophosphorus, organohalogen, pyrethroid, and organonitrogen, in tea at trace levels by GC coupled with triple quadrupole mass chromatography (QqQ-MS/MS). Scan time was selected in order to optimize QqQ-MS/MS conditions. The key parameters for controlling cleanup performance were optimized, including SPE cartridge type and elution solvent volume. Acetonitrile was the extraction solvent, and a novel multilayer SPE cartridge, Cleanert TPT, was used in the cleanup step. The recoveries of the studied pesticides at 5.0, 10.0, and 25.0 microg/kg were in the range of 77.8 to 103.8% with an RSD of less than 14%. Determination coefficient (R2) values between 0.9951 and 0.9998 were obtained for all target compounds. The LOD was between 0.002 and 1.0 microg/kg, and LOQs were 0.0066-3.3 microg/kg, which satisfied the maximum residue limits for pesticides in tea recommended by the European Union and Japan. The optimized method was applied to the analysis of real tea samples obtained from the local market.

[Diurnal and seasonal variations of energy balance over Horqin meadow].

Based on the measurements of eddy flux and micrometeorological factors, this paper analyzed the diurnal and seasonal variations of energy balance over Horqin meadow. The results showed that annual energy balance ratio (EBR) of the eddy covariance system was 0.77, and EBR was biggest in growing season, middle in bare soil period and smallest in snow-covered period. Diurnal variations of energy components all presented bell-shaped curves. The peak of net radiation appeared around 12:00 and peaks of other components slightly lagged. Seasonal variation of net radiation presented a single-peak curve, and the annual average was 5.71 MJ x m(-2) x d(-1). Seasonal variation of latent heat flux was similar to that of net radiation, and the annual average was 2.84 MJ x m(-2) x d(-1). Seasonal variation of sensible heat flux presented a double-peak curve, and the peaks appeared in April and September, respectively. Annual averaged sensible heat flux was 1.87 MJ x m(-2) x d(-1). Maximum soil heat flux (3.47 MJ x m(-2) x d(-1)) appeared in April, and the soil heat flux became negative after September. Annual budget ratios of energy components presented a decreasing order of latent heat flux, sensible heat flux and soil heat flux, which accounted for 49.8%, 35.8% and 3.1% of net radiation, respectively. Seasonal variation of Bowen ratio (beta) presented a 'U' shape, and the annual average was 1.61. beta was small (0.18) and relatively stable in growing season, while it was large (2.39) and fluctuated severely in non-growing season.

[Characteristics of evaporation over broadleaved Korean pine forest in Changbai Mountains, Northeast China during snow cover period in winter].

Based on the measurement data of water vapor flux by open-path eddy covariance system and of the micrometeorological factors in broad-leaved Korean pine forest in Changbai Mountains during the snow cover period from 2002 to 2005, this paper analyzed the dynamics of snow cover evaporation and the relationships between the evaporation and meteorological factors. The energy balanced ratio during the snow cover period was 79. 9% , and the latent heat flux accounted for 21. 4% of net radiation. The diurnal variation of the evaporation presented a single-peak curve, and the evaporation rate during snow-melting period was higher than that during stable snow cover period. The half-hour evaporation presented liner relationship with net radiation and quadratic relationship with air temperature. The daily evaporation presented quadratic relationship with net radiation and exponential relationship with air temperature. The daily evaporation presented a dynamic trend of decreasing-stable-increasing, with the maximum at increasing stage and the minimum at stable stage. The maximum value of the daily evaporation was 0.73 mm d-1, and the minimum value was 0. 004 mm d-1. During the snow cover periods of 2002-2003, 2003-2004 and 2004-2005, the annual evaporation was 27.6, 25.5, and 22.9 mm, accounting for 37.9% , 19.5% , and 30. 0% of the precipitation in the same periods, respectively. The mean value of the daily evaporation in the three periods was 0. 17, 0. 19, and 0. 17 mm d-1, respectively.

[Measurement and estimation methods and research progress of snow evaporation in forests].

Accurate measurement and estimation of snow evaporation (sublimation) in forests is one of the important issues to the understanding of snow surface energy and water balance, and it is also an essential part of regional hydrological and climate models. This paper summarized the measurement and estimation methods of snow evaporation in forests, and made a comprehensive applicability evaluation, including mass-balance methods (snow water equivalent method, comparative measurements of snowfall and through-snowfall, snow evaporation pan, lysimeter, weighing of cut tree, weighing interception on crown, and gamma-ray attenuation technique) and micrometeorological methods (Bowen-ratio energy-balance method, Penman combination equation, aerodynamics method, surface temperature technique and eddy covariance method). Also this paper reviewed the progress of snow evaporation in different forests and its influencal factors. At last, combining the deficiency of past research, an outlook for snow evaporation rearch in forests was presented, hoping to provide a reference for related research in the future.

[Studies on the Q-branch spectral lines of high-lying rovibrational transitions of diatomic system].

An analytical formula was proposed recently to predict the accurate P-branch spectral lines of rovibrational transitions for diatomic systems by taking multiple spectral differences. A similar analytical expression was suggested here to predict the Q-branch spectral lines of rovibrational transitions. This formula was applied to study the high-lying Q-branch emission spectra of the (4,1) and (3,1) bands of the A 1Π - X1 Σ+ system of IrN molecule using fifteen known accurate experimental transition data. The results show that not only the known experimental transition lines were reproduced but also the correct values of the unknown spectral lines were predicted.

[Vibrational levels and dissociation energies of diatomic systems using algebraic method].

The fixed order in the algebraic method (AM) suggested by Sun et al. is changed to be a flexible one in the vibrational energy expansion because the order of diatomic potential energy expansion may not be a constant. The AM with a flexible order was used to tackle the possible "butterfly effect" that may be encountered in spectroscopic computations, and to study the full vibrational levels {E(v)} and the dissociation energies D(e) for N2 - a'(1) sigma(u)(-), Li2(+) - 2 2sigma(g)(+), 4HeD(+) - X 1sigma(-) and 39K 85Rb- (2) 3sigma(+) electronic systems. The results reproduced all known experimental vibrational energies, and predicted correct dissociation energies and all unknown high-lying levels that may not be given if one uses original AM. The calculations showed that the modified AM can be extended to study the full vibrational spectra for many more diatomic systems.

Serum and tissue vascular endothelial growth factor predicts prognosis in hepatocellular carcinoma patients after partial liver resection.

BACKGROUND/AIMS: To explore the effect of vascular endothelial growth factor (VEGF) expression on prognosis of hepatocellular carcinoma (HCC) after partial liver resection. METHODOLOGY: The expression of VEGF in 64 preoperative serum and resection specimens of HCC, confirmed by pathology, was detected by enzymelinked immunosorbent assay (ELISA) and immunohistochemistry. Correlations of VEGF level to clinicopathological features were analyzed. Cox regression model was used to analyze the recurrence risk factors after hepatectomy. RESULTS: Serum level of VEGF in HCC patients was 334.50±247.62pg/mL, significantly higher than healthy control group (p<0.01); it was also significantly higher in recurrent group than in non-recurrent group (p<0.05). VEGF was expressed in cytoplasm of HCC specimens. The positive rates of VEGF was significantly higher in recurrent group than in non-recurrent group (85.0% vs. 54.5%, p<0.05). The 1-, 2- and 3-year disease-free survival rates were significantly higher in VEGF(-) group than in VEGF(+) group (81.3% vs. 52.2%, 68.8% vs. 33.3%, and 62.5% vs. 29.1%, p<0.01). The overall survival rates of VEGF(-) subgroup was borderline significant higher than that of VEGF(+) subgroup (p=0.068). Multivariate analysis revealed that preoperative macroscopically disseminated nodules, tumor micrometastasis, serum and tissue VEGF level were independent recurrence risk factors. CONCLUSIONS: Serum and tissue VEGF level of HCC patients ascends distinctly, correlates to the recurrence of HCC after partial liver resection which can be used to estimate the risk of postoperative recurrence of HCC.