QSPR between Physical-Chemical Properties and Molecule Parameters of Alkanes

A set of molecule parameters, namely, N, N′, p, q, n, were used to express the structures of alkanes. A correlative model was established between certain physical-chemical properties and molecular parameters of alkanes by regression method. Eight physical-chemical properties, such as evaporation heat （△vHm^20）, density（D^20 ）, capacity （C^20）, surface tension （δ^20）, boiling point （Tb）, critical temperature（Tc）, critical pressure（Pc） and critical volume（Vc）, of fifty-six C3-C16 alkanes were calculated directly from the model in this paper. The calculated values are in good accordance with the literature ones reported for alkanes, and the correlation coefficients （R） equal or exceed 0.99 . The research results indicate that the principle of the method is simple and clear, the method is practical, the correlativity is excellent, and the predicted data are credible.     

Climatic and environmental implications from n-alkanes in glacially eroded lake sediments in Tibetan Plateau: An example from Ximen Co

Gas chromatography-mass spectrometry was used to identify a series of n-alkanes in the sediments of a typical glacially eroded lake in the eastern Tibetan Plateau.By comparing the distribution patterns of n-alkanes in lake sediments,surface soils and cow manure,it was shown that n-C 27-n-C 33 alkanes in the soil ecosystem of Ximen Co are derived from vascular plant species and that the distribution pattern of n-C 27-n-C 33 alkanes remains unchanged during the feeding and digestion processes of herbivores.The relative percentage of C 27,C 29 and C 31 n-alkanes decreased from the bottom to the top of the sediment core showing a trend of degradation of higher plants in the Ximen Co lake region during the formation of the 44 cm core.210 Pb dating,combined with pre-existing AMS 14 C dating results showed that the depositional core reflects climatic and environmental variations since about 900 years before present.The n-alkane indexes (ACL 27-33,P aq,P wax) are comparable with regional temperature variation,especially recording the Little Ice Age event (LIA).This study highlights that n-alkanes are valid proxies for paleo-climate and paleo-environment reconstruction,despite the same distribution patterns in n-alkane molecular fossils derived from a typical glacially eroded lake.     

Distribution characteristics of soil organic matter and total nitrogen on the Yajiageng vertical belt,Gongga Mountain around the Dadu River banks

Distribution characteristics of soil organic matter（SOM） and total nitrogen（TN） were studied in different plant communities of the Yajiageng vertical belt in Gongga Mountain around the Dadu River banks. The results show： （1） the contents of SOM and TN of the plant communities gradually decreased with the following order： subalpine coniferous forest （3 027 m）, subalpine meadow （3 873 m）, coniferous broadleaved mixed forest（2 737 m）, subalpine shrub（3 565 m） and treeline（3 564 m）. （2） With soil profile depth increasing, the contents of SOM and TN gradually decreased. For different vegetation types, the contents of SOM and TN in sub-alpine coniferous forest were higher than that of other vegetational types. （3）The ratio of the content of carbon to the content of total nitrogen （Cc/CTN）WaS 13.5-27.6, which was relatively lower than the appropriate Cc/CTN of 25-30, and indicated that the soil in favor of the organic matter decomposed and nutrients released. Cc/CTN in the soil had no correlation with sea level altitude. However, its distribution in the soil x, aried with different vegetation types. （4） Nitrogen in SOM existed mainly in the form of organic nitrogen, and Cc/CTN in the soil was not obvious correlated with SOM and TN.     

Effect of fatty acids on polyamine contents and Na+/H+ antiport activity in PM vesicles isolated from roots of barley under salt stress

With 200 mmol/L NaCl treatment on barley cultivar “Jian 4” (Hordeum vulgare L. cv. J4) seedlings for 6 d, the contents of covalently and noncovalently conjugated polyamines (PAs) and activities of H⁺-ATPase in plasma membrane (PM) vesicles isolated from the roots decreased remarkably. Moreover, the activity of Na⁺/H⁺ antiport was detected first in PM vesicles. The results showed that the decrease in the contents of membrane phospholipid, noncovalently conjugated PAs and activity of H⁺-ATPase caused by NaCl could be restored partially by application of 1 mmol/L stearie acid (C_16:0) and linoleic acid (C_18:2), and C_18:2 was more effective than C_16:0 In addition, a reduction in the contents of covalently conjugated PAs was only reversed partially in the presence of C_18:2 Furthermore, Na⁺/H⁺ antiport activity was strengthened by exogenous C_16:0 and C_18:2 and C_18:2 was more effective than C_16:0. The correlative analysis suggested that, after application of C_16:0 and C_18:2 under salt stress, there was a significant positive correlation existing among phospholipid content, noncovalently conjugated PA levels, H⁺-ATPase activities and Na⁺/H⁺ antiport activities, indicating that one of the mitigative mechanisms of exogenous fatty acids on salt injury was to improve membrane phospholipid and PA contents, leading to an enhance in membrane integrity and a change in charge status of PM vesicles, so the activity of membrane-associated enzyme H⁺-ATPase was increased and synthesis of Na⁺/H⁺ antiport protein was activated.     

Long-chain branched/cyclic alkanes in recent sediment of Lake Fuxian and their environmental implications

Lake Fuxian is a large, deep, and oligotrophic freshwater lake. In recent sediment of this lake, a series of branched and cyclic alkanes, including branched alkanes with one or two quaternary carbon atoms （C2n compounds）, alkylcycloheptane, and alkylcyclohexane, were detected in high abundance. For each homolog of long-chain branched/ cyclic alkanes, molecules with only an odd or even carbon number were present in the sediment. The abundance vari- ation of each compound homolog corresponded to those of other compound homolog in the section, indicating the same origin of these compounds. The concentrations of long-chain branched/cyclic alkanes in the sediment profile exhibited variations similar to those of phytoplankton biomarkers, such as 3-methylJalkanes, short-chain odd carbon n-alkanes, hopene, polyunsaturated fatty acids, phytol, sterols, and long-chain alkyl diols, but slightly different from those of long-chain odd carbon n-alkanes, which are ubiquitous biomarkers for higher plants. Therefore, the Can compounds and long-chain cyclic alkanes in the lake sediment were most likely produced by algae and bacteria in the water, primarily, by the heterotrophic bacteria in the moderately oxygenated waters, which flourishing might be the results of specific water environments in Lake Fuxian.     

Temperature effects on ethylene and methane production from temperate forest soils

Change in temperature affects the activity of soil microorganisms.However,there is limited knowledge about temperature effects on ethylene(C2H4) and methane(CH4) production from forest soils.Topsoil samples(0―5 cm) collected from different temperate forest stands(e.g.,Pinus sylvestris L.,Cryptomeria japonica,and Quercus serrata) were used to compare C2H4 and CH4 production from soils at temperature from 5 to 35℃ under oxic and anoxic conditions.The rates of C2H4 and CH4 production from soils under oxic cond...     

Effects of acetylene at low concentrations on nitrification, mineralization and microbial biomass nitrogen concentrations in forest soils

Temperate forest surface soils at the varying distances from main trunks (e.g., Pinus koraiensis and Quercus mongolica) were used to study the effects of acetylene (C₂H₂) at low concentrations on nitrification, mineralization and microbial biomass N concentrations of the soils, and to assess the contribution of heterotrophic nitrification to nitrous oxide (N₂O) emissions from soils. The use of acetylene at partial pressures within a range from 10 to 100 Pa C₂H₂ in headspace gas gave a significant decrease in N₂O emission at soil moisture of c. 45% water-filled porosity space, and the decrease was almost the same in each soil after exposure of C₂H₂ at low concentrations. Heterotrophic nitrification could account for 21%―48% of total N₂O emission from each soil; the contribution would increase with increasing distances from the Pinus koraiensis trunks rather than from the Quercus mongolica trunks. Under the experimental conditions, the use of C₂H₂ at low concentrations showed no significant influence on soil microbial biomass N, net N mineralization and microbial respiration. However, 100 Pa C₂H₂ in headspace gas could reduce carbon dioxide (CO₂) emissions from soils. According to the rapid consumption of 10 Pa C₂H₂ by forest soils and convenience for laboratory incubations, 50 Pa C₂H₂ in headspace gas can be used to study the origin of N₂O emissions from forest soils under aerobic conditions and the key associated driving mechanisms. The N₂O and CO₂ emissions from the soils at the same distances from the Quercus mongolica trunks were larger than those from the Pinus koraiensis trunks, and both emissions decreased as the distances from trunks increased. The stepwise regression analysis showed that 95% of the variability in soil CO₂ emissions could be accounted for by the concentrations of soil total C and water soluble organic C and soil pH, and that 72% of the variability in soil N₂O emissions could be accounted for by the concentrations of soil total N, exchangeable NH⁺₄-N and microbial biomass N and 25% of the variability in heterotrophic nitrification by the soil microbial biomass N concentration. The emissions of N₂O and CO₂ from forest soils after exposure of C₂H₂ at low concentrations were positively related to the net nitrification of the soils.     

Effects of nitrogen sources and glucose on the consumption of ethylene and methane by temperate volcanic forest surface soils

There is limited knowledge with regard to the consumption of ethylene (C2H4) and methane (CH4) in volcanic forest soils containing low microbial carbon-to-organic carbon ratio, and to the responses of both consumptions to nitrogen and carbon additions. Temperate volcanic forest surface soils under three forest stands (e.g. Pinus sylvestris L., Cryptomeria japonica and Quercus serrata) were used to compare CH4 and C2H4 consumption by forest soils, and to study the effects of nitrogen sources and glucose on both consumptions. There was a good parallel between CH4 and C2H4 consumption by for- est soils, but mineralization reduced CH4 consumption rather than C2H4 consumption in forest soils, particularly in a Pinus forest soil. The stimulatory effect of glucose addition on both CH4 and C2H4 consumption by forest soils was increased by increasing the pre-incubation period after glucose addi- tion, and a largest stimulation occurred in the Pinus forest soil. The addition of KNO3-N at the rate of 100 μg·g1 significantly reduced the consumptions of both C2H4 and CH4 by forest soils (P≤0.05). In the presence of urea plus dicyandiamide, the consumption rates of C2H4 and CH4 by forest soils were higher than those in the KNO3-N and urea-N treated soils at the same N rate (P≤0.05), but were similar to those of the control. Hence, under experimental conditions, there was a strong inhibitory effect of NO3 rather than NH4 addition on the CH4 and C2H4 consumption in these forest soils. When amount of the added NO3-N increased up to more than 2―3 times the soil initial NO3-N concentrations, both C2H4 and CH4 consumption rates were reduced to 10%―20% of the rates in soils without nitrate addition. By comparing the three forest stands, it was shown that there was a smallest effective concentration of the added nitrate that could inhibit C2H4 and CH4 consumption in the Pinus forest soil, which indicated that C2H4 and CH4 consumption of the soil was more sensitive to NO3-N addition.     

Vegetation evolution on the central Chinese Loess Plateau since late Quaternary evidenced by elemental carbon isotopic composition

There are many controversial issues in loess studies such as natural vegetation types on the Chinese Loess Plateau during the historical periods and the spatial and temporal evolution of C3/C4 plants. Elemental carbon isotopic composition （δ^13Cec） in the loess section may offer new evidence for these problems. Elemental carbon （EC） is produced by incomplete combustion of vegetation, and its carbon isotopic composition has a very small difference from that of the formal vegetation, then δ^13Cec can be used as a record to recover the changes of vegetation. Elemental carbon was extracted by applying the oxidation method from the Ioess-paleosol sequence in the central Chinese Loess Plateau, and its car- bon isotope composition was analyzed by the isotope mass spectrometer. The results showed that the vegetation in this region was a mixed type of C3 and C4 plants, dominated with C3 plants in most of the time. Since late Quaternary, C3/C4 plants may not follow a simple glacial-interglacial cycle mode on the Chinese Loess Plateau, but showing fluctuations. C3 plants increased gradually in L4 period, and more C3 plants occurred during $3 period, and C4 plants increased again during L3-- L2 periods, after that, Cs plants dominated again during S1 --S0 periods. During periods of paleosol development, C3 plants were abundant in S3 and S1, and there were more Ca plants in S2 and SO. During periods of loess sedimen- tation, there were more C3 plants in L4 and L1, and there were more C4 plants in L3 and L2. On the orbital timescale, the vegetation variations revealed by δ^13Cec record are consistent with the results of pollen data and also similar to the results obtained by organic carbon isotopic composition since the last glacial period.     

Site-directed mutagenesis reveals new and essential elements for iron-coordination of the sulfur oxygenase reductase from the acidothermophilic Acidianus tengchongensis

Previous study on refolding of sulfur oxygenase reductase (SOR) inclusion bodies from recombinant Escherichia coli showed that iron was critical to the activity of the SOR from Acidianus ambivalens. In this study, enzymatic assays showed that 2,2′-Dipyridyl, Tiron and 8-hydroxyquinoline, which are specific for chelating ferrous or ferric ions, strongly inhibited the activity of SOR from A. tengchongensis, suggesting that iron atom is essential for SOR activity. Alignment of several functionally identified SORs and SOR-like sequences from genome database revealed a conserved, putative iron binding motif, H⁸⁶-X₃-H⁹⁰-X _n -E¹¹⁴-X _n -E¹²⁹ (numbering according to the Acidianus tengchongensis SOR sequence). Three mutants of SOR were generated by site-directed mutagenesis of H₈₆, H₉₀ and E₁₂₉ into phenylalanine or alanine residue in this study. Circular dichroism spectrum determination indicated that there was no change of the secondary structures of mutant SORs, H⁸⁶F, H⁹⁰F and E¹²⁹A, but all mutants were completely inactive. Through determination of iron contents we found that SOR mutants of H⁸⁶F, H⁹⁰F and E¹²⁹A completely or partially lost iron, while mutants of C³¹S, C¹⁰¹S, and C¹⁰⁴S (generated in a previous study) did not. This result indicated that H⁸⁶, H⁹⁰ and E¹²⁹ but not C³¹, C¹⁰¹, and C¹⁰⁴ were involved in binding to iron atom. Based on this and previous studies, it is proposed that the conserved motifs, C³¹-X _n -C¹⁰¹-X₂-C¹⁰⁴ and H⁸⁶-X₃-H⁹⁰-X₂₃-E¹¹⁴-X₁₄-(E/D)¹²⁹, are respectively for sulfur and molecular oxygen binding and activation. These two conserved motifs are essential elements for the SOR activity. Supported by National Natural Science Foundation of China (Grant Nos. 30670018, 30621005) and State Key Basic Research and Development Program of China (Grant No. 2004CB719602)     

Kinetic study of the hydrocarbon generation from marine carbonate source rocks characterization of products of gas and liquid hydrocarbon

The kinetic parameters of hydrocarbon generation from the marine carbonate source rocks were determined and calibrated through kinetic simulating experiment. The kinetic parameters of hydrocarbon generation then were extrapolated to geological condition by using the relative software. The result shows that gaseous hydrocarbons (C_1, C_2, C_3, C_(4-5)) were generated in condition of 150℃相似文献   

固相萃取高效液相色谱测定鱼腥草、甜茶中的糖

 研究了高效液相色谱法测定鱼腥草和甜茶中的糖.样品中的糖提取液用Waters Sep-pak-C₁₈固相萃取小柱预分离,以Waters carbohydrate高效糖柱为固定相,乙腈-水(体积比70:30)为流动相分离,ELSD2000蒸发光散射检测器检测,实现了8种水溶性单糖和二糖的同时测定.     

Inhibition of DNA restrictive endonucleases and Taq DNA polymerase by trimalonic acid C60

Activities of trimalonic acid fullerene (TMA C_60) on DNA restrictive enzymatic reaction were investigated by using two restrictive endonucleases Hind III and EcoR I and plasmid pEGFP-N1 with single restric-tive site for both enzymes. Meanwhile, TMA C60 was also tested to clarify its effects on polymerase chain reaction (PCR) with the catalyst of Taq DNA polymerase and the template of plasmid pEGFP-N1. The products from restrictive reactions or PCR were detected by agarose gel electrophoresis. It was found that the product amounts from restrictive reactions or PCR decreased significantly with addition of TMA C60. The inhibition by TMA C60 was dose-dependent and IC50 values for reactions of Hind III, EcoR I and PCR were 16.3, 6.0 and 6.0 μmol/L, respectively. Addition of two scavengers of reactive oxygen species (ROS), L-ascorbic acid-2-phosphate ester magnesium and sodium azide at the con-centrations of 2―10 mmol/L did not antagonize the activities of TMA C60 against PCR and two restrictive reactions. However, increase of Taq DNA polymerase amounts in PCR system antagonized the activities of TMA C60. These data implied that TMA C60 was able to inhibit the activities of the three above-mentioned enzymes involved in DNA metabolism, and that this inhibition probably did not correlate to ROS.     

Molecular source of biomarkers by genetic engineering techniques

The mutant lacking ORF469 fragment inSynechocystis sp. PCC 6803 (cyanobacterium) was created by means of DNA recombination. In its genome,ORF ₄₆₉, the key DNA fragment controlling the light-independent pathway of chlorophyll biosynthesis was deleted and replaced by erythromycin resistance cassette. The operation resulted in the fact that the content of chlorophyll in mutant cells was fully controlled by illumination and two kinds of cells were harvested, one is high chlorophyll with concentration of 9.427 μg· mg⁻¹ and the other is low chlorophyll with concentration of 0.695 μg · mg¹. They were subjected to thermal simulation respectively at 300°C for 100 h. The alkanes biomarkers from pyrolysates were analyzed by GC-MS and main difference between high and low chlorophyll cells was found at their contents of isoprenoid hydrocarbons. Pr/nC₁₇ and Ph/nC₁₈ from pyrolysate of low chlorophyll cells were 0.192 and 0.216 respectively, which were about 1/3 and 1/7 of that from high chlorophyll cells. The results provide direct evidence that isoprenoid hydrocarbons such as phytane(Ph) and pristane (Pr) could be derived from chlorophyll. The lipids in algal cells would be the most important contributors to hydrocarbon production in their thermal degradation. The results also indicated that the combination of molecular biology and organic geochemistry would provide a new path to investigate the molecular sources of biomarkers.     

Comparison of the carbon isotope composition of total organic carbon and long-chain <Emphasis Type="Italic">n</Emphasis>-alkanes from surface soils in eastern China and their significance

Surface soil samples collected over a high spatial resolution in eastern China were analyzed for carbon isotope composition （δ^13C） of total organic carbon （TOC） and higher plant-derived long-chain n-alkanes, with the latter reported as weighted mean values. The two sets of δ^13C values are significantly correlated and show similar trends in spatial variation. The spatial distribution of δ^13C shows less negative values in the mid-latitudes between 31°N and 40°N and more negative ones at higher and lower latitudes. This is consistent with previously reported carbon isotope data from surface soil phytoliths in the same region and suggests that the mid-latitude area provides relatively favorable growing condi- tions for C4 plants. Furthermore, δ^13C values of both TOC and long-chain n-alkanes from 12 surface soil samples collected from a small grassland in north China displayed similar carbon isotope values and the difference between paired δ^13C of a soil samples remains relatively constant. Our data demonstrate that in eastern China, soil δ^13C composition of both TOC and long-chain n-alkanes is effective indicators of C3/C4 ratios of the prevailing vegetation. This work suggests that -22‰ and -32‰ are good es- timated end members for the weighted mean δ^13C values of long-chain n-alkanes （C27, C29 and C31 n-alkanes） from soils under dominant C4 or C3 vegetation, allowing us to reconstruct paleovegetation trends.     

Ultrasonic measurements of single-crystal gold under hydrostatic pressures up to 8 GPa in a Kawai-type multi-anvil apparatus

Ultrasonic measurements were conducted on single-crystal gold at ambient condition and hydrostatic pressures up to 8 GPa at room temperature in a Kawai-type multi-anvil apparatus. The P-wave velocities measured at high pressures were in good agreement with Daniels and Smith’s ultrasonic study. The three independent elastic constants of gold at ambient condition were determined to be C11=192.7 GPa, C12=162.9 GPa, and C44=42.4 GPa. On the basis of an analysis of previous elastic data and the present ultrasonic data, the pressure derivatives of three elastic constants were estimated to be C1 ′1= 7.12,C 1′2 = 6.24,and C4′4 = 1.82. The calculated values of isothermal bulk modulus (KT0) and its pressure derivatives ( KT ′0) are KT0 = 166.44 GPa and KT ′0= 6.56. This indicates that Anderson et al.’s model of equation of state of gold might underestimates pressure about 1 GPa at pressure around 23 GPa and ambient temperature. Our results explained the discrepancies among the models of equation of state of gold proposed previously.     

A note on characteristic generators of a free cyclic code and its dual

Let C be a free cyclic code over Z _n ^α and dim _p C = k. In the paper, we prove that if the k characteristic generators of C are p-linearly independent then the corresponding nα − k characteristic generators of C ^⊥ are p-linearly independent. We then show that to any trellis that can be constructed from k p-linearly independent characteristic generators of C, there exists a trellis for C ^⊥ with the same state-complexity profile, which generalizes the conjecture of Koetter and Vardy to a free cyclic code over Z _n ^α. Foundation item: Supported by the National Natural Science Foundation of China(60673071)     

Measurement of ethylene and methane production in a temperate forest soil using inhibition of acetylene and carbon monoxide

We studied in the laboratory the effects of acetylene （C2H2） concentrations on the accumulation and consumption of ethylene and methane in a temperate pine forest soil, and in situ ethylene and methane production and flush effects of nitrogen sources on both productions in the pine forest stand （Pinus sylvestris L.）. The addition of C2H2 at concentrations more than 50 Pa C2H2 in the headspace caused a more than 95% reduction in rates of ethylene and methane consumption in forest soil compared to those with no C2H2. Furthermore, addition of acetylene within a range of 50 to 10, 000 Pa C2H2 induced a similar rate of methane accumulation in forest soil. Hence, it can be concluded that presence of more than 50 Pa C2H2 in the headspace is an effective method to measure methane production in forest soil. The addition of C2H2 at concentrations more than 50 Pa C2H2 induced an increasing concentration of ethylene in the headspace （P≤0.05）, indicating the reduction of acetylene to ethylene in forest soil. Using inhibition of 0.5 kPa C2H2 in combination with 5 kPa carbon monoxide that inhibits the reduction of acetylene in a short term, it was observed that there was a larger in situ methane production rate （218±26 μg C m^-2 h^-1（μg C per square meter per hour, the same below）） than in situ ethylene production rate （92±6 μg C m^-2 h^-1） in the pine forest soil. The addition of nitrogen sources such as urea, urea plus a nitrification inhibitor dicyandiamide, and potassium nitrate, could induce a 5-fold greater increase in rates of in situ ethylene and methane production compared to those in the control, particularly in the latter （P≤0.05）. The results can promote in situ measurement of ethylene and methane production in forest soils at different sites.     

Synthesis and properties of novel gemini surfactant with short spacer

Cationic gemini surfactant dimethylene-1,2-bis(dodecyldiethylammonium bromide), referred to as C12C2C12(Et) was synthesized, and its surface property and aggregation behavior in aqueous solution were studied. The value of γ at the critical micelle concentration (γcmc) is much smaller than that of the surfactant homologues with longer spacer. Spherical and elongated micelles were formed in the aqueous solution of this gemini surfactant,and the spherical micelles were absolutely dominant compared to the elongated micelles at our studied concentration quantitatively.     

Experimental and theoretical studies of the reaction between cationic vanadium oxide clusters and acetylene

The time of flight mass spectrometer coupled with a laser ablation/supersonic expansion cluster source and a fast flow reactor was adopted to study the reactivity of cationic vanadium oxide clusters （VinOS,） toward acetylene （C2H2） molecules under gas phase （P, - 1.14 kPa）, under near room temperature （T, - 350 K） conditions. Association products, VmOnC2H2^＋ （m,n = 2,4; 2,6; 3,7-8; 4,9-11; 5,12-13; 6,13-16, and 7,17）, are observed. The oxidation of C2H2 by （V2Os）n^＋ （n = 1 -3） is experimentally identified. The reactivity of （V2O5）n^＋ decreases as n increases. Density functional theory （DFT） calculations were carried out to interpret the reaction mechanisms. The DFT results indicate that a terminal oxygen atom from V2O5^＋ can transfer overall barrierlessly to C2H2 at room temperature, which is in agreement with the experimental observation. Other experimental results such as the observation of V206C2H2^＋ and nonobservation of V2O7,8C2H2^＋ in the experiments are also well interpreted based on the DFT calculations. The reactivity of vanadium oxide clusters toward acetylene and other hydrocarbons may be considered in identifying molecular level mechanisms for related heterogeneous catalysis.