Shock-induced energy localization and reaction growth considering chemical-inclusions effects for crystalline explosives

Chemical inclusions significantly alter shock responses of crystalline explosives in macroscale gap experiments but their microscale dynamics origin remains unclear.Herein shock-induced energy localization,overall physical responses,and reactions in a-1,3,5-trinitro-1,3,5-triazinane(a-RDX)crystal entrained various chemical inclusions were investigated by the multi-scale shock technique implemented in the reactive molecular dynamics method.Results indicated that energy localization and shock reaction were affected by the intrinsic factors within chemical inclusions,i.e.,phase states,chemical compositions,and concentrations.The atomic origin of chemical-inclusions effects on energy localization is dependent on the dynamics mechanism of interfacial molecules with free space volume,which includes homogeneous intermolecular compression,interfacial impact and shear,and void collapse and jet.As introducing various chemical inclusions,the initiation of those dynamics mechanisms triggers diverse decay rates of bulk RDX molecules and hereby impacts on growth speeds of final reactions.Adding chemical inclusions can reduce the effectiveness of the void during the shock impacting.Under the shockwave velocity of 9 km/s,the parent RDX decay rate in RDX entrained amorphous carbon decreases the most and is about one fourth of that in RDX with a vacuum void,and solid HMX and TATB inclusions are more reactive than amorphous carbon but less reactive than dry air or acetone inclusions.The lessdense shocking system denotes the greater increases in local temperature and stress,the faster energy liberation,and the earlier final reaction into equilibrium,revealing more pronounced responses to the present intense shockwave.The quantitative models associated with the relative system density(RD_(sys))were proposed for indicating energy-localization mechanisms and evaluating initiation safety in the shocked crystalline explosive.RD_(sys)is defined by the density ratio of defective RDX to perfect crystal after dynamics relaxation and reveals the global density characteristic in shocked systems filled with chemical inclusions.When RD_(sys)is below 0.9,local hydrodynamic jet initiated by void collapse dominates upon energy localization instead of interfacial impact.This study sheds light on novel insights for understanding the shock chemistry and physical-based atomic origin in crystalline explosives considering chemical-inclusions effects.

The autophagy-lysosome pathway:a potential target in the chemical and gene therapeutic strategies for Parkinson’s disease

Parkinson’s disease is a common neurodegenerative disease with movement disorders associated with the intracytoplasmic deposition of aggregate proteins such asα-synuclein in neurons.As one of the major intracellular degradation pathways,the autophagy-lysosome pathway plays an important role in eliminating these proteins.Accumulating evidence has shown that upregulation of the autophagy-lysosome pathway may contribute to the clearance ofα-synuclein aggregates and protect against degeneration of dopaminergic neurons in Parkinson’s disease.Moreover,multiple genes associated with the pathogenesis of Parkinson’s disease are intimately linked to alterations in the autophagy-lysosome pathway.Thus,this pathway appears to be a promising therapeutic target for treatment of Parkinson’s disease.In this review,we briefly introduce the machinery of autophagy.Then,we provide a description of the effects of Parkinson’s disease–related genes on the autophagy-lysosome pathway.Finally,we highlight the potential chemical and genetic therapeutic strategies targeting the autophagy–lysosome pathway and their applications in Parkinson’s disease.

Corrosion resistance of cerium-doped zinc calcium phosphate chemical conversion coatings on AZ31 magnesium alloy

Zinc calcium phosphate （Zn-Ca-P） coating and cerium-doped zinc calcium phosphate （Zn-Ca-Ce-P） coating were prepared on AZ31 magnesium alloy. The chemical compositions, morphologies and corrosion resistance of coatings were investigated through energy-dispersive X-ray spectroscopy （EDS）, X-ray photoelectron spectroscopy （XPS）, X-ray diffraction （XRD）, electron probe micro-analysis （EPMA） and scanning electron microscopy （SEM） together with hydrogen volumetric and electrochemical tests. The results indicate that both coatings predominately contain crystalline hopeite （Zn3（PO4）2·4H2O）, Mg3（PO4）2 and Ca3（PO4）2, and traces of non-crystalline MgF2 and CaF2. The Zn-Ca-Ce-P coating is more compact than the Zn-Ca-P coating due to the formation of CePO4, and displays better corrosion resistance than the Zn-Ca-P coating. Both coatings protect the AZ31 Mg substrate only during an initial immersion period. The micro-galvanic corrosion between the coatings and their substrates leads to an increase of hydrogen evolution rate （HER） with extending the immersion time. The addition of Ce promotes the homogenous distribution of Ca and formation of hopeite. The Zn-Ca-Ce-P coating has the potential for the primer coating on magnesium alloys.

Effect of moderately thermophilic bacteria on metal extraction and electrochemical characteristics for zinc smelting slag in bioleaching system

The effects of moderately thermophilic bacteria on the extraction of metals from zinc smelting slag and electrochemical characteristics of zinc smelting slag carbon paste electrode in bioleaching process were studied. The results show that the extraction rates of Fe, Cu and Zn from the slag reach 86.7%, 90.3% and 66.7% after adsorbed bacteria sterilize, while those with adsorbed bacteria are 91.9%, 96.0% and 84.5% in conditions of pulp density 2%, pH 1.0, temperature 65 °C and stirring rate 120 r/min, respectively. Some stretching peaks of functional groups from bacterial secretes on the bioleached residue surface, such as 1007 cm-1 and 1193 cm-1, turn up through FI-IR analysis and indirectly reveal the presence of the adsorbed bacteria on the slag particles surface. Besides, the corrosion of zinc smelting slag is enhanced by bacteria according to the characteristics of cyclic voltametry and Tafel curves in bioleaching system.

Study on Main Chemical Compositions of Rice Straw in Three Different Areas of Jiangsu Province

[Objective] The research was aimed to study the main chemical composi- tions of rice straw in the three different areas of Jiangsu Province. [Method] The cellulose, hemicellulose, lignin and crude ash of rice straw collected in Huaian, Changzhou and Zhenjiang of Jiangsu Province during 2011-2013 were determined. [Result] The change trends of cellulose and hemicellulose in three arrears in differ- ent years were consistent. The cellulose content increased after falling, and hemi- cellulose content presented declining tendency. The lignin content of rice straw fist rose then declined in Huaian and Changzhou in different years, while it presented the declining tendency in Zhenjiang. The ash content of rice straw changed little and was all less than 65% in the three areas in different years. And the chemical composition of rice straw changed significantly in different years. [Conclusion] The research could provide basis for high added-value use of crop straw.

Changing Rules of Physical and Chemical Properties of Eucalyptus uraphylla spp. Forest at Different Ages in Southwest Yunnan Province

[Objective] The aim was to study on changing rules of physical and chemical properties of Eucalyptus uraphylla spp. forest at different ages in Southwest of Yunnan Province. [Method] In the research, field survey and laboratory analysis were adopted to study on physical and chemical properties of soils for the Eucalyptus uraphylla spp. at the first cutting ages in Lancang County. [Result] With the increasing of forest ages, for physical properties of soils, soil bulk density was increasing, and soil structure became poor; water contents in soils and capillary porosity were improving, but total soil porosity and non-capillary porosity were decreasing. For chemical properties, pH of soil dropped, but soil acidity improved; organic matter, total N, hydrolysable nitrogen, available phosphorus, and available potassium all declined; exchangeable Ca and Mg were improving due to fertilization and Ca and Mg lower consumption. The results showed that plays important roles in water absorption of soils and vegetation growth were improved with age increase by Eucalyptus uraphylla spp. forest, but ventilation and fertility declined accordingly. [Conclusion] The research indicated that dry branches and fallen leaves should be preserved and nutrient cycling should be protected during introduction and management of Eucalyptus uraphylla spp. to guarantee the nutrients in dry branches and leaves are back to soils, providing theoretical references for management of forest plantation and environment protection.

Research on the Correlation between Meteorological Factors and Flue-cured Tobacco Chemical Components in Different Altitudes of Lincang Region

In this study, the relationship between major meteorological factors and tobacco chemical components in different altitudes of Yongde County, Lincang Region of Yunnan Province was studied using correlation analysis and path analysis methods.The results showed that there was a difference on meteorological factors in different altitudes, causing different impacts on chemical components of flue-cured tobacco; contents of nicotine and total nitrogen decreased with the rising of altitude, conversely, total sugar and reducing sugar contents increased with the rising trend of altitude, and the differences on the contents of potassium （K） and chlorine（CI）, and the ratio of K to CI in different altitudes were not significant, at the altitude of 1 250-1 450 m, each chemical component indicator was better. The correlation between main meteorological factors and conventional chemical components of tobacco leaves was as follows： contents of reducing sugar and total sugar increased with the increase of rainfall and relative humidity, and decreased with the increase of sunshine duration; nicotine content increased with the increase of accumulated temperature and sunshine duration; total nitrogen （N） content increased with the increase of daily mean temperature and accumulated temperature; sugar-alkali ratio increased with the increase of rainfall. Path analysis showed that the direct effect of sunshine duration on reducing sugar and total sugar of tobacco leaves was faint, but the indirect effect was obvious; meanwhile, the direct and indirect effects of it on nicotine and total N were the greatest.

First principles study of electronic structure, chemical bonding and elastic properties of BiOCuS

The electronic structures, chemical bonding and elastic properties of the tetragonal phase BiOCuS were investigated by using density-functional theory （DFT） within generalized gradient approximation （GGA）. The calculated energy band structures show that the tetragonal phase BiOCuS is an indirect semiconductor with the calculated band gap of about 0.503 eV. The density of states （DOS） and the partial density of states （PDOS） calculations show that the DOS near the Fermi level is mainly from the Cu-3d state. Population analysis suggests that the chemical bonding in BiOCuS has predominantly ionic character with mixed covalent-ionic character. Basic physical properties, such as lattice constant, bulk modulus, shear modulus, elastic constants, were calculated. The elastic modulus and Poisson ratio were also predicted. The results show that tetragonal phase BiOCuS is mechanically stable and behaves in a ductile manner.

First principles calculation of electronic structure, chemical bonding and elastic properties of ultra-incompressible Re_2P

The electronic structures, chemical bonding and elastic properties of the Co2P-type structure phase ultra-incompressible Re2P （orthorhombic phase） were investigated by density-functional theory （DFT） within generalized gradient approximation （GGA）. The calculated energy band structures show that the orthorhombic structure phase Re2P is metallic material. The density of state （DOS） and the partial density of state （PDOS） calculations show that the DOS near the Fermi level is mainly from the Re-5d state. Population analysis suggests that the chemical bonding in Re2P has predominantly covalent character with mixed covalent-ionic character. Basic physical properties, such as lattice constant, bulk modulus, shear modulus, and elastic constants Cij, were calculated. The elastic modulus and Poisson ratio were also predicted. The results show that the Co2P-type structure phase Re2P is mechanically stable and behaves in a brittle manner.

Survey of Radiosensitizing Agents (Synthesized Chemicals and Gene Therapeutic Agents) Since 2000

Radiotherapy has played an important role in treatment of tumor patientssince it appeared about 80 years ago, and has been an indispensable part of the management of about50% of tumors (especially 60% - 70% of malignant tumors). Currently, radiotherapy is used in simpleand palliative therapy, adjuvant therapy after or before surgery, simultaneous radio-chemotherapy,combined BRM (biological response modifier) therapy, ets. Radiosensitizing agents enhance theradiation effects on tumor cells so as to have better responses in radiotherapy. Tumor intrinsicradiosensitivity is affected by the hy-poxic level in solid tumor, the ability of the cells torepair the radiation-induced DNA damage, the number of cells which have a clonogenic capability toreestablish uncontrolled cell growth, the amount of dividing cells, and the distribution of cellsthroughout the cell cycle. Consequently , it is necessary and useful to add one or moreradiosensitizing agents in radiotherapy to increase the radio-sensitivity of tumor cells.

Chemical bonding and elastic properties of quaternary arsenide oxides YZnAsO and LaZnAsO investigated by first principles

The structural parameters, chemical bonding and elastic properties of the tetragonal phase quaternary arsenide oxides YZnAsO and LaZnAsO were investigated by using density-functional theory （DFT） within generalized gradient approximation （GGA）. The GGA calculated structural parameters are in agreement with the experimental results. Population analysis suggests that the chemical bonding in YZnAsO and LaZnAsO can be classified as a mixture of ionic and covalent characteristic. Single-crystal elastic constants were calculated and the polycrystalline elastic modules were estimated according to Voigt, Reuss and Hill＇s approximations （VRH）. The result shows that both YZnAsO and LaZnAsO are relatively soft materials exhibiting ductile behavior. The calculated polycrystalline elastic anisotropy result shows that LaZnAsO is more anisotropy in compressibility and YZnAsO is more anisotropy in shear.

Chemical weathering intensity and element migration features of the Xiashu loess profile in Zhenjiang, Jiangsu Province

The chemical weathering intensity and element migration features of the Xiashu loess profile in Zhenjiang are studied in this paper.（1）The Xiashu loess profile underwent moderate chemical weathering.It seems that the precipitation is a more important factor than the temperature in controlling the process of the chemical weathering.（2）The major elements such as Si,K,Na,Ca,Mg,Mn and P were migrated and leached,while the elements Fe and Ti were slightly enriched.The migration features of the major elements reveal that the Xiashu loess finished the primary process of chemical weathering characterized by leaching of Ca and Na,and almost reached the secondary process characterized by leaching of K.Except the elements Sr and Ga,other trace elements such as Th,Ba,Cu,Zn,Co,Ni,Cr and V were enriched.It might be caused by both the biogeochemical process and the adsorption of trace elements by clay mineral and organic materials.（3）The difference of element migration down the Xiashu loess profile reveals that the climate was warm and wet at the early-middle stage of the middle Pleistocene.At the end of the middle Pleistocene,it became dry and cool.At the early stage of the Late Pleistocene,the paleoclimate became warm and wet again.As a whole,the paleoclimate generally became drier and cooler in this region from the beginning of the middle Pleistocene.

Reconstructed Light Extinction Coefficients Using Chemical Compositions of PM_(2.5) in Winter in Urban Guangzhou, China

The objective of this study was to reconstruct light extinction coefficients （b ext ） according to chemical composition components of particulate matter up to 2.5 μm in size （PM 2.5 ）. PM 2.5 samples were collected at the monitoring station of the South China of Institute of Environmental Science （SCIES, Guangzhou, China） during January 2010, and the online absorbing and scattering coefficients were obtained using an aethalometer and a nephelometer. The measured values of light absorption coefficient by particle （b ap ） and light scattering coefficient by particle （b sp ） significantly correlated （R 2 0.95） with values of b ap and b sp that were reconstructed using the Interagency Monitoring of Protected Visual Environments （IMPROVE） formula when RH was 70%. The measured b ext had a good correlation （R 2 0.83） with the calculated b ext under ambient RH conditions. The result of source apportionment of b ext showed that ammonium sulfate [（NH 4 ） 2 SO 4 ] was the largest contributor （35.0%） to b ext , followed by ammonium nitrate （NH 4 NO 3 , 22.9%）, organic matter （16.1%）, elemental carbon （11.8%）, sea salt （4.7%）, and nitrogen dioxide （NO 2 , 9.6%）. To improve visibility in Guangzhou, the effective control of secondary particles like sulfates, nitrates, and ammonia should be given more attention in urban environmental management.

Chemical speciation and mobility of heavy metals in municipal solid waste incinerator fly ash

Chemical speciation is a significant factor that governs the toxicity and mobility of heavy metals in municipal solid waste incinerator fly ash. Sequential extraction procedure is applied to fractionate heavy metals(Pb, Zn, Cd, Cu, and Cr) into five defined groups: exchangeable, carbonate, Fe-Mn oxide, organic, and residual fractions. The mobility of heavy metals is also investigated with the aid of toxicity characteristic leaching procedure. In the fly ash sample, Pb is primarily presented in the carbonate(51%) and exchangeable(20%) fractions; Cd and Zn mainly exist as the exchangeable(83% and 49% respectively); Cu is mostly contained in the last three fractions(totally 87%); and Cr is mainly contained in the residual fraction(62%). Pb, Zn and Cd showed the high mobility in the investigation, thus might be of risk to the natural environment when municipal solid waste incinerator fly ash is landfilled or reutilized.

Emergency response to nuclear, biological and chemical incidents: challenges and countermeasures

Given the multiple terrorist attacks that have occurred in recent years in China, medical rescue teams and specialized incident assessment teams have been established by the government; however, medical rescue after nuclear, biological, and chemical incidents remains challenging and is often inefficient. In the present article, problems were analyzed regarding the assessment of responder countermeasures, training of professionals and the management of emergency medical incidents related to nuclear, biological and chemical attacks. Countermeasures, the establishment of response coordination, public education, practical training and exercise, and a professional consultant team or system should be the focus of emergency medical response facilities. Moreover, the government was offered professionals who are involved in managing nuclear, biological and chemical incidents.

Opening Band Gap of Graphene by Chemical Doping: a First Principles Study

Single atom chemically doped graphene has been theoretically studied by density functional theory. The largest band gap, 0.62 eV, appears in arsenic atom doped graphene, then 0.60 eV comes by the tin atom, whose deformations can neither be ignored. It is also found that oxygen and iron single atom embedded graphene can open band gap by 0.52 and 0.54 eV, respectively. Moreover, doping O atom shows little distortion and high stability by charge redistribution. The band gap of Fe doped graphene is opened by orbital hybridization. The other heteroatom doped results are a little inferior to them.

Use of Several Plant Materials and Chemicals to inhibit Soil Urease Activity and Increase Nitrogen Recovery Rate of Urea by Plant

Effects of residues of 9 plants, lemon eucalyptus (Eucalyptus citriodoraHook., P_1), robust eucalyptus (E. robusta Smith, P_2), Nepal camphortree (Cinnamomum glanduliferum(Wall.) Nees, P_3), tea (Camellia sinensis (Linn.) O. Ktze. f., P_4), oleander (Nerium indicum Mill,P_5), rape (Brassica campestris L., P_g), Chinese tallow tree (Sapium sebiferum L., P_7), tung(Vernicia fordii (Hemsl.), P_8), and croton (Croton tiglium L., P_9), 7 chemicals, boric acid (C_1),borax (C_2), oxalic acid (C_3), sodium oxalite (C_4), sodium dihydrogen phosphate (C_6), sodiumsilicate (C_7) and sodium citrate (C_8), and a natural organic substance, humic acid (C_5), onurease activity of a neutral purple soil and recovery of urea nitrogen by maize were studied throughincubation and pot experiments. Hydroquinone (HQ) was applied as the reference inhibitor. Afterincubation at 37℃ for 24 h, 7 inhibitors with higher ability to inhibit urease activity wereselected and then incubated for 14 days at 25℃. Results of the incubation experiments showed thatsoil urease activity was greatly inhibited by them, and the inhibition effect followed an order ofP_2>P_4>C_3>C_2>P_3>C_1>HQ>P_1. The 7 selected materials reduced the accumulative amounts of Nreleased from urea and the maximum urease activity by 11.7%～28.4% and 26.7%～39.7%, respectively,and postponed the N release peak by 2～4 days in the incubation period of 14 days under constanttemperature, as compared to the control (no inhibitor). In the pot experiment with the 7 materialsat two levels of addition, low (L) and high (H), the C_1 (H), C_3 (H), C_1 (L), P_4 (L) and C_2 (L)treatments could significantly increase the dry weights of the aboveground parts and the totalbiomass of the maize plants and the apparent recovery rate of urea-N was increased by 6.3%～32.4% ascompared to the control (no hibitor).

Principal Chemical Properties of Artificial Soil Composed of Fly Ash and Furfural Residue

To solve soil shortage in reclaiming subsided land of coal mines, the principal chemical properties of artificial soil formed by mixing organic furfural residue and inorganic fly ash were examined. The results indicated that the artificial soil was suitable for agriculture use after irrigation and desalination, the available nutrients in the artificial soil could satisfy the growth demand of plants, and the pH tended to the neutrality.

Comparison on the Chemical Compositions in the K326 Tobacco from Different Tobacco-planting Areas of Yunnan Province

[Objective] To compare the regional differences of the conventional chemi- cal compositions in the K326 B2F tobacco from different tobacco-planting areas of Yunnan Province. [Methed] Continuous flow analyzer was used to detect the con- ventional chemical compositions, and SPSS 17.0 statistical package was used to conduct data statistical analysis and variance analysis. [Result] Significant differences were existed among most of the indicators for conventional chemical compositions of K326 tobacco in different areas： the differences of total sugar, reducing sugar and nicotine reached a high Significant level; potassium ion and total nitrogen differences reached a significant level, while there was no significant difference in chlorine ion. Most of the conventional chemical compositions in K326 B2F tabacco planted in Yuxi region and those planted in Qujing, Dali and Chuxiong were significantly different. The total sugar, reducing sugar and nicotine contents of tobacco planted in eastern Yunnan, central Yunnan and western Yunnan were significantly different; while the conventional chemical compositions contents in the tobacco planted in Chuxiong and Dali, which all belong to western Yunnan, showed no obvious significant difference, indicating different ecological environments in large area had a great impact on the tobacco of Yunnan Province. [Conclusion] It revealed the regional characteristics of the conventional chemical compositions in K326 flue-cured tobacco leaves from Yunnan Province, providing references for the cigarette blending and production of high-quality tobacco with characteristics.

The effect of increased atmospheric temperature and CO_2 concentration during crop growth on the chemical composition and in vitro rumen fermentation characteristics of wheat straw

This experiment was conducted to investigate the effects of increased atmospheric temperature and CO2 concentration during crop growth on the chemical composition and in vitro rumen fermentation characteristics of wheat straw. The field experiment was carried out from November 2012 to June 2013 at Changshu （31°32′93″N, 120°41′88″E） agro-ecological experimental station. A total of three treatments were set. The concentration of CO2 was increased to 500 pmol/mol in the first treatment （CO2 group）. The temperature was increased by 2℃ in the second treatment （TEM group） and the concentration of CO2 and temperature were both increased in the third treatment （CO2 ＋ TEM group）. The mean temperature and concentration of CO2 in control group were 10.5 ℃ and 413μmol/mol. At harvesting, the wheat straws were collected and analyzed for chemical composition and in vitro digestibility. Results showed that dry matter was significantly increased in all three treatments. Ether extracts and neutral detergent fiber were significantly increased in TEM and CO2 ＋ TEM groups. Crude protein was significantly decreased in CO2＋TEM group. In vitro digestibility analysis of wheat straw revealed that gas production was significantly decreased in CO2 and CO2 ＋ TEM groups. Methane production was significantly decreased in TEM and CO2 ＋ TEM groups. Ammonia nitrogen and microbial crude protein were significantly decreased in all three treatments. Total volatile fatty acids were significantly decreased in CO2 and CO2 ＋ TEM groups. In conclusion, the chemical composition of the wheat straw was affected by temperature and CO2 and the in vitro digestibility of wheat straw was reduced, especially in the combined treatment of temperature and CO2.