Early stage of critical clusters growth in phenomenological and molecular dynamics simulation models     

Romuald Puzyrewski  Jaros&#x;aw Rybicki  Micha&#x; Bia&#x;oskrski 《Atmospheric Research》2006,82(3-4):465

The growth of critical clusters is discussed in the paper according to the classical and molecular dynamics (MD) approaches. A new formula for molecule numbers in critical clusters has been derived within the framework of the classical approach. A set of equations controlling the early stage of growth in a neighborhood of a critical size is presented. As far as molecular dynamics simulation is concerned, a computational technique based on the DL_POLY code is described in brief. Computation results are presented concerning cluster formation of H₂O vapor, distribution of clusters versus time, cluster growth and radial density distribution of isolated clusters. A comparison with the classical results is made for a case of dense vapor, where the mechanism of strong condensation is predominant. The Hertz–Knudsen formula seems to be verified by the molecular dynamics results.  相似文献   

Paragenesis of fluids under evaporates in the Volga-Ural Basin     

《Marine and Petroleum Geology》2015

To unravel the mystery of the relationship between evaporates, Ca–Cl brines and accumulations of oil and N₂ in the basins of ancient cratons, their N₂, CH₄ and He concentration ratios, as well as the isotopic composition (δ¹⁵N, δ¹³C and ³He/⁴He) were compared within the Volga-Ural basin. The study allowed subsalt fluids from Volga-Ural Basin to divide into two genetic groups. The first one is found within the basin's platform area. It includes Ca–Cl brines, high-viscosity heavy oil, bitumen and N₂, which has concentrations higher than that of CH₄ and positive values of δ¹⁵N. The second one is tied to the edge of the platform, the Ural Foredeep and Peri-Caspian Depression. In this group, only the oil and gas reservoirs, which have more CH₄ than N₂, and possibly negative values of δ¹⁵N, were discovered. Interaction of gas components in compared fluids indicates great role of degassing in the formation of their composition. It is suggested that the fluids of the first group (N₂ > CH₄) is what remains, and the second group (N₂ < CH₄) is what is disappears from the rocks during their metamorphism and degassing.  相似文献   

裂片石莼营养价值的评价及其多糖制备的初步研究   总被引：1，自引：0，他引：1  

叶方方  吴后波  向文洲  吴华莲  戴世鲲  贾其坤  陈灿坤 《海洋科学》2015,39(3):33-41

对采自福建的野生裂片石莼(Ulva fasciata)进行了分类学鉴定和营养价值评估;采用微波加热新方法,进一步研究了裂片石莼多糖提取工艺。研究结果表明,裂片石莼的总糖、粗蛋白质、总氨基酸和总脂含量分别为34.38%、27.60%、25.20%、11.70%;其必需氨基酸含量为10.0%,氨基酸比值系数分(SRC)=79.77;裂片石莼的重金属元素含量达到国家海藻制品的限量标准。研究结果还表明,通过正交实验优化微波加热提取工艺,与传统加热提取工艺相比,裂片石莼多糖的得率提高了21.35%,而耗能降低了58.51%。  相似文献   

基于傅里叶变换质谱的烃源岩成熟度评价方法及地质意义     

韩双彪  谢林丰  唐致远  李剑  王成善  Brian HORSFIELD 《地质学报》2023,97(5):1717-1721

<正>伴随非常规油气资源的勘探开发,油气资源开采的广度和深度进一步扩大,一定程度上缓解了我国油气供需矛盾、保障了我国能源安全,同时有力推动了能源结构战略转型。但同时也对能源地质研究工作提出了新的挑战。有机质成熟度是油气评价的重要参数之一,不同成熟阶段的有机质会对应产出不同成因、不同性质、不同质量的油气,如何准确评价沉积有机质成熟度是当前油气资源勘探开发工作的关键问题之一。前人在科研实践工作中从光学、化学、谱学等角度提出了适用条件各异的成熟度评价方法,在部分地质环境中获得了良好的应用效果,但已有的成熟度指标多受测定方法原理的制约导致其适用性不同程度受限(肖贤明等,2020),制约了油气资源的高质量勘探开发。  相似文献   

Molecular and stable carbon isotopic compositions of saturated fatty acids within one sedimentary profile in the Shenhu,northern South China Sea: Source implications     

《Journal of Asian Earth Sciences》2014

This study examined the distributions and stable carbon isotopic compositions of saturated fatty acids (SaFAs) in one 300 cm long sedimentary profile, which was named as Site4B in Shenhu, northern South China Sea. The concentrations of total SaFAs in sediments ranged from 1.80 to 10.16 μg/g (μg FA/g dry sediment) and showed an even-over-odd predominance in the carbon chain of C₁₂ to C₃₂, mostly with n-C₁₆ and n-C₁₈ being the two major components. The short-chain fatty acids (ScFAs; n-C₁₂ to n-C₁₈) mainly from marine microorganisms had average δ¹³C values of −26.7‰ to −28.2‰, whereas some terrigenous-sourced long-chain fatty acids (LcFAs; n-C₂₁ to n-C₃₂) had average δ¹³C values of −29.6‰ to −34.1‰. The other LcFAs (n-C₂₄ & n-C₂₆ ∼ n-C₂₈; average δ¹³C values are −26.1‰ to −28.0‰) as well as n-C₁₉ and n-C₂₀ SaFAs (average δ¹³C values are −29.1‰ and −29.3‰, respectively) showed a mixed signal of carbon isotope compositions.The relative bioproductivity calculation (marine vs. terrigenous) demonstrated that most of organic carbon accumulation throughout the sedimentary profile was contributed by marine organism. The high marine productivity in Shenhu, South China Sea may be related to the hydrocarbon seepage which evidenced by diapiric structures. Interestingly, there is a sever fluctuation of terrigenous inputs around the depth of 97 cm below the seafloor (bsf), probably resulting from the influence of the Dansgaard–Oeschger events and the Younger Dryas event as revealed by ¹⁴C age measurements.  相似文献   

H₃ as a trap for noble gases: 1—The case of Argon     

F. Pauzat  Y. Ellinger 《Planetary and Space Science》2005,53(13):1389-1399

The possibility of H₃⁺ playing a role as a sink for noble gases has been investigated in the case of Argon. Elaborate quantum methods (ab initio Coupled Cluster and density functional BH&HLYP levels of theory) have been shown to reproduce the rotational constants within 0.3% together with the only known IR frequency on the test case of Ar…D₃⁺. Dissociation energies of (Ar)_n…H₃⁺ as a function of cluster size, i.e. 7.2 (n=1), 3.7 (n=2), 3.6 (n=3), 1.6 (n=4), 1.7 (n=5) kcal/mol, follow the pattern established experimentally for (Ar)_n…H₃⁺ and (H₂)_n…H₃⁺ series. Rotational constants and harmonic frequencies of (Ar)_n…H₃⁺ (n=1-3) are presented.  相似文献   

Molecular Hydrogen in high redshift Damped Lyman-α systems     

Patrick Petitjean 《Astrophysics and Space Science》2002,281(1-2):467-470

I describe briefly the status of an ongoing mini-survey for molecular hydrogen in high-redshift Damped Lyman-α systems using UVES at the VLT. H₂ is detected in about 30% of the cases. When H2 is not detected the molecular fraction f = 2N(H₂)/(2N(H₂)+N(HI) is smaller than 10^-5. Therefore, most of the DLA systems arise in warm (T > 3000 K) and diffuse neutral gas embedded in a strong UV flux. The very recent detection of HD molecules in a Damped Lyman-α system at z _abs = 2.337 demonstrates the possibility to discuss the high redshift chemistry. This revised version was published online in September 2006 with corrections to the Cover Date.  相似文献   

Unveiling the chemistry of hot protostellar cores with ALMA     

M. Guélin  N. Brouillet  J. Cernicharo  F. Combes  A. Wooten 《Astrophysics and Space Science》2008,313(1-3):45-51

High angular resolution mm-wave observations of the Orion-KL region, made with the IRAM Plateau de Bure interferometer (PdBI), reveal the presence of several cores of size 10³ AU, which have distinct spectral signatures. Complex molecules such as ethanol, vinyl cyanide and dimethyl ether show different distributions and their relative abundance varies from core to core by orders of magnitude. The molecular column densities derived in the cores also differ widely from the beam-averaged column densities observed with large single-dish telescopes. Obviously, the predictions of hot core chemistry models must be checked against high resolution observations. ALMA, which allies sensitivity and high angular resolution, will be a key instrument for this type of studies. The PdBI observations were part of a search for interstellar glycine, also carried out with the IRAM 30-m telescope and the Green Bank Telescope. We derive a 3σ upper limit on the column density of glycine of 1×10¹⁵ cm⁻² per 2″×3″ beam in the Orion Hot Core and Compact Ridge. Based on observations made with the IRAM PdB Interferometer, the IRAM 30-m telescope and the NRAO Green-Bank telescope. IRAM is supported by CNRS, MPG and IGN.  相似文献   

Li₂SO₄溶液中离子间的缔合相互作用:基于密度泛函理论和分子动力学模拟的研究   总被引：1，自引：1，他引：0  

胡俊  夏斐斐  杨凤丽  郑纯智  房春晖  曾德文  易海波 《盐湖研究》2018,26(1):39-47

基于密度泛函理论,使用B3LYP/aVDZ方法对[Li_2SO_4(H_2O)_n]~0(n=0~10、18)水合团簇的结构和性质进行了系统地研究,并结合Car-Parrinello分子动力学(CPMD)模拟了不同浓度的Li_2SO_4溶液结构,目的在于理解在Li_2SO_4溶液中离子间缔合相互作用及可能存在的物种。研究发现,对于[Li_2SO_4(H_2O)_n]~0(n=0~10、18)水合团簇,双配位单齿螯合接触离子对结构比双配位双齿螯合接触离子对结构更稳定,溶剂共享离子对结构最不稳定。同时,CPMD模拟结果表明,在3.09和3.17 mol/kg的Li_2SO_4溶液中,双配位单齿螯合接触离子对结构仍然是主要物种。以上结果表明在饱和的Li_2SO_4溶液(3.16 mol/kg)中,Li~+和SO_4~(2-)离子间的相互缔合作用主要以双配位单齿螯合接触离子对结构的物种存在,而具有双配位双齿螯合离子对结构的物种占少数,溶剂共享离子对结构几乎不存在。  相似文献   

分子筛/石墨烯复合电极材料电化学性能的对比研究   总被引：1，自引：1，他引：0       下载免费PDF全文

赵晓婵  房艳  周永全  戈海文  刘红艳  张文倩 《盐湖研究》2017,25(4):79-86

利用溶液共混法制备得到分子筛/石墨烯(RGO)复合电极材料。比较了分子筛(4A、13X、SBA-15)种类、煅烧温度以及分子筛与氧化石墨烯(GO)质量比等因素,对分子筛/RGO复合电极材料电化学性能的影响。采用X射线衍射(XRD)、孔径分析、扫描电镜(SEM)和电化学测试等分析方法考察了3种复合电极材料的结构、形貌及电化学性能。结果表明,RGO可以将4A很好地包覆,且4A均匀镶嵌在RGO层间并阻止RGO团聚,形成了三维空间导电网络结构,13X、SBA-15并不能完全被RGO包裹,RGO层间团聚现象仍较严重,不能形成三维导电网络结构。当分子筛与RGO质量比为6∶1,煅烧温度为320°C时,在4 A/g电流密度下,4A/RGO复合电极材料的比电容为450 F/g,而相应的13X/RGO、SBA-15/RGO复合电极材料的比电容分别为195、43 F/g。4A/RGO复合电极材料优异的超级电容性能可归于4A与RGO之间较强的协同效应。  相似文献