Comparison of the Dynamics of Water Molecules in Crystals of Proton-Ordered Ice IX and Its Proton-Disordered Analog III

A computer simulation of proton-ordered ice IX and its proton-disordered analog III (768 molecules, 90 K) was carried out by the molecular dynamics method using Poltev–Malenkov's potential. For ice IX, the differences in the dynamic characteristics of molecules with O(1) and O(2) are much wider than those in the case of ice III. The libration spectrum of ice IX has a number of distinct acute peaks, and the spectrum of ice III is strongly smoothed. These peculiarities are explained by the proton ordering of ice IX and disordering of ice III. The latter is responsible for the great differences in the short- and especially long-range environment of water molecules in ice crystals and hence for the presence of many molecules with different dynamic characteristics. Thus averaging over a large number of different vibrational spectra of molecules leads to a smoothed total spectrum in the case of the proton-disordered crystal modification of ice.     

Temporal evolution of DMS and DMSP in Antarctic Coastal Sea water

The temporal evolution of concentrations of dimethylsulphide (DMS), its precursor dimethylsulphoniopropionate (DMSP) and chlorophyll a is surveyed weekly in the water column and in a landfast ice core at a coastal station of Gerlache Inlet (Terra Nova Bay, Antarctica) from 27 November 2000 to 14 February 2001. The DMS and DMSP profile concentrations in the water column are similar and show a clear temporal trend, with minimum values (<0.7?nM) at all depths occurring on 27 November 2000 and maximum values (4.8 × 10²?nM for DMS and 1.8 × 10²?nM for DMSP) in surface water on 27 December 2000 for DMS and on 19 December 2000 for DMSP. When the sea-ice cover is present, the temporal evolution of DMSP closely follows that of chlorophyll a in the water column, supporting the idea that DMSP, and therefore DMS, has a phytoplanktonic origin. However, when the ice cover breaks up during the late austral summer, a second phytoplankton bloom occurs, while the DMSP concentration in the sea-water column remains very low. In the ice core, the results show higher concentrations of DMSP than those of the underlying sea water, highlighting the important role of sea ice in the sulphur cycle of the Antarctic ecosystem.     

In Situ Correlations Between Polycyclic Aromatic Hydrocarbons (PAH) and Pah Metabolizing System Activities in Mussels and Fish in the Mediterranean Sea: Preliminary Results

Abstract

Biochemical indices based on enzymatic activities have been determined in fish and mussels sampled in various different coastal locations in the Mediterranean Sea. Preliminary results show a good agreement between biochemical measurements in marine organisms and chemical analyses of polycyclic aromatic hydrocarbons present in sediments. The results obtained suggest the use of biochemical indices for application in chemical contaminant biomonitoring.     

刮片式制冰蓄冷性能的实验研究

对刮片式动态冰浆制取系统进行实验研究,分析系统的能效比和蒸发器进出口温度、冷凝器进出口温度以及冷凝水和盐溶液流量曲线变化。研究结果表明:对制冷量为20kW的刮片式制冰装置,盐溶液有1.5℃的过冷度,随着盐溶液浓度越高其冰点越低,系统的能效系数最高达到1.9,有利于制冰蓄冷节能。     

Application of solid‐phase microextraction to the determination of polycyclic aromatic sulfur heterocycles in Bohai Sea crude oils

A simple and rapid solid‐phase microextraction approach for the isolation of polycyclic aromatic sulfur heterocycles from the aromatic fraction of crude oil is described. 8‐Hydroxyquinoline silica gel impregnated with palladium chloride was used as a sorbent material for extraction. Operational parameters of the extraction solvents have been evaluated and optimized. Benzothiophene, dibenzothiophene, and benzo[b]naphtho[1,2‐d]thiophene and their C₁–C₄ alkyl derivatives were identified and quantified by GC–MS. Under optimum conditions, the limits of detection for benzothiophene, dibenzothiophene, and benzo[b]naphtho[1,2‐d]thiophene were 0.277, 0.193, and 0.597 μg/g oil, respectively. The recoveries for the polycyclic aromatic sulfur heterocycles ranged from 81.5 to 92.1%, and the linear dynamic range was from 10 to 1000 ng/mL. The developed methodology was tested in the characterization of crude oil samples collected at the DY, SZ, ZH, and HC petroleum oil fields of the Bohai Sea. The results proved that SPE coupled with GC–MS is a promising tool for the quantitative analysis of polycyclic aromatic sulfur heterocycles in crude oils, especially for oil samples with low concentrations of polycyclic aromatic sulfur heterocycles.     

限制在疏水板中的新的六边形-四边形三层冰结构

对限制在两个光滑的疏水板间的水进行了分子动力学模拟,观察到了两种晶体结构,都满足冰规则．在1GPa的压强和1．0nm的板间距下获得的新的冰相是平坦的六边形-四边形三层冰．在此结构中,靠近板的两层（外层）中的水分子形成六边形环,中间层的水分子形成四边形环．对于外层的水分子,其四个氢键中的三个在同一层中,另一个氢键与中间层连接．对于中间层的水分子,四个氢键中的两个在同。层中,而另外两个氢键与两个不同的外层相连．虽然三层的形状不同,但其面密度却接近相等．另一种结构是在0．8nm的板问距和100MPa的侧向压下获得的平坦的六边形双层冰．模拟中的相变既有一阶相变,也有连续相变．     

Raman spectra of proton order of thin ice Ih film

The polarized Raman spectra of the upper part of a thin ice Ih film were obtained in the range of 150 cm⁻¹ to 3800 cm⁻¹. The spectra showed clear polarization dependence; several new peaks were also observed. The longitudinaloptic–tranverseoptic (LO–TO) splitting of the mode near 220 cm⁻¹ in the translational vibration region was experimentally confirmed at 133 K. The Fermi resonance between the bending overtone (around 3270 cm⁻¹) and symmetry stretching fundamental (around 3350 cm⁻¹) in the stretching vibration region appeared at nearly the same temperature. Results showed that ice XI (i.e. proton‐ordered phase of ice Ih) slowly formed in the upper part of a thin ice Ih film without KOH as the temperature gradually decreased below 133 K. Copyright © 2015 John Wiley & Sons, Ltd.     

New C15 Acetogenins from Two Species of Laurencia from the Aegean Sea

The chemical diversity of the approximately 1,200 natural products isolated from red algae of the genus Laurencia, in combination with the wide range of their biological activities, have placed species of Laurencia in the spotlight of marine chemists’ attention for over 60 years. The chemical investigation of the organic (CH₂Cl₂/MeOH) extracts of Laurencia microcladia and Laurencia obtusa, both collected off the coasts of Tinos island in the Aegean Sea, resulted in the isolation of 32 secondary metabolites, including 23 C₁₅ acetogenins (1–23), 7 sesquiterpenes (24–30) and 2 diterpenes (31 and 32). Among them, six new C₁₅ acetogenins, namely 10-acetyl-sagonenyne (2), cis-sagonenyne (3), trans-thuwalenyne C (4), tinosallene A (11), tinosallene B (12) and obtusallene XI (17), were identified and their structures were elucidated by extensive analysis of their spectroscopic data. Compounds 1–3, 5–11, 13 and 15–32 were evaluated for their antibacterial activity against Staphylococcus aureus and Escherichia coli.