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91.
Numerical Investigation on 1,3-Butadiene/Propyne Co-pyrolysis and Insight into Synergistic Effect on Aromatic Hydrocarbon Formation 下载免费PDF全文
Tian-yu Li Jia-biao Zou Yan Zhang Chuang-chuang Cao Wei Li Wen-hao Yuan 《化学物理学报(中文版)》2017,30(3):287-294
A numerical investigation on the co-pyrolysis of 1,3-butadiene and propyne is performed to explore the synergistic effect between fuel components on aromatic hydrocarbon formation.A detailed kinetic model of 1,3-butadiene/propyne co-pyrolysis with the sub-mechanism of aromatic hydrocarbon formation is developed and validated on previous 1,3-butadiene and propyne pyrolysis experiments.The model is able to reproduce both the single component pyrolysis and the co-pyrolysis experiments,as well as the synergistic effect between 1,3-butadiene and propyne on the formation of a series of aromatic hydrocarbons.Based on the rate of production and sensitivity analyses,key reaction pathways in the fuel decomposition and aromatic hydrocarbon formation processes are revealed and insight into the synergistic effect on aromatic hydrocarbon formation is also achieved.The synergistic effect results from the interaction between 1,3-butadiene and propyne.The easily happened chain initiation in the 1,3-butadiene decomposition provides an abundant radical pool for propyne to undergo the H-atom abstraction and produce propargyl radical which plays key roles in the formation of aromatic hydrocarbons.Besides,the 1,3-butadiene/propyne co-pyrolysis includes high concentration levels of C3 and C4 precursors simultaneously,which stimulates the formation of key aromatic hydrocarbons such as toluene and naphthalene. 相似文献
92.
The interactions between AgnO-(n=1-8) and H2 (or D2) were explored by combination of the mass spectroscopy experiments and density function theory (DFT) calculations. The experiments found that all oxygen atoms in AgnO-(n=1-8) are inert in the interactions with H2 or D2 at the low temperature of 150 K, which is in contrast to their high reactivity with CO under the same condition. These observations are parallel with the preferential oxidation (PROX) of CO in excess hydrogen catalyzed by dispersed silver species in the condensed phase. Possible reaction paths between AgnO-(n=1-8) and H2 were explored using DFT calculations. The results indicated that adsorption of H2 on any site of AgnO-(n=1-8) is extremely weak, and oxidation of H2 by any kind of oxygen in AgnO-(n=1-8) has an apparent barrier strongly dependent on the adsorption style of the "O". These experiments and theoretical results about cluster reactions provided molecule-level insights into the activity of atomic oxygen on real silver catalysts. 相似文献
93.
Ju-Lan Zeng Lei Zhou Yue-Fei Zhang Sai-Ling Sun Yu-Hang Chen Li Shu Lin-Ping Yu Ling Zhu Liu-Bin Song Zhong Cao 《Journal of Thermal Analysis and Calorimetry》2017,129(3):1291-1299
Nine nucleating agents, calcium pimelate (CaPi), bicyclic [1, 2, 2]heptane di-carboxylate (HPN-68), a commercially obtained aryl amide nucleating agent (TMB-5), calcium salt of hexahydrophthalic acid (HPN-20E), 1,3:2,4-di-p-methylbenzylidene sorbitol (MDBS) and sodium, potassium, magnesium and calcium salt of benzene-1, 3, 5-tricarboxylic acid (Na3BTC, K3BTC, Mg3BTC2 and Ca3BTC2, respectively), were applied to reduce the supercooling of erythritol, and their effects were investigated by cyclic differential scanning calorimetry (DSC). The results revealed that Na3BTC and K3BTC could not induce erythritol to crystallize under the experiment condition. MDBS could only make erythritol to crystallize at a temperature slightly higher than that of pure erythritol, and the effect was unstable. Mg3BTC2, Ca3BTC2 and HPN-68 could induce erythritol to crystallize at relatively high temperature, but the peak temperature of crystallizing (T p, cr) and the phase change enthalpy of crystallizing (Δcr H) decreased greatly as the melting–crystallizing cycles increased. HPN-20E-doped erythritol crystallized at a high temperature with the T p, cr of 69.3 °C at the first cycle, but the T p, cr and Δcr H varied greatly during the melting–crystallizing cycles. CaPi and TMB-5 could induce erythritol to crystallize at a stable temperature with the T p, cr of about 69 °C and 64 °C, respectively, and with a stable Δcr H of about 204 and 185 J g?1, respectively, in all melting–crystallizing cycles. Hence, CaPi- and TMB-5-doped erythritol could be used as PCMs and applied in thermal energy storage in which the energy was absorbed at a high temperature and released at a lower but stable temperature. 相似文献
94.
Sai-Bo Yu Ju-Lan Zeng Sai-Ling Sun Lei Zhou Yu-Hang Chen Liu-Bin Song Zhong Cao Li-Xian Sun 《Journal of Thermal Analysis and Calorimetry》2017,129(1):189-199
Solar absorption cooling is a wonderful method to provide cold energy by exploiting solar energy. Phase change materials (PCMs) that store latent thermal energy are indispensible in solar absorption cooling system. It is worthwhile to find new PCMs due to the demanding on the temperature of the stored thermal energy which in turn would power the absorption chiller. In this paper, two compounds: 1-bromo-2-methoxynaphthalene (compound 1) and 2,2′-diphenyl-4,4′-bi(1,3-dioxane)-5,5′-diol (compound 2), were selected as potential PCMs. Their thermal energy storage properties and thermal stability were characterized by differential scanning calorimetry and thermogravimetric analysis. The results showed that both compounds could be applied as good PCMs in solar absorption cooling systems. Compound 1 melted at 356.82 K with the ΔH of 98.81 J g?1, while compound 2 melted in a broad temperature range with the melting point of 466.26 K and the ΔH of 101.4 J g?1. Both compounds exhibited good thermal stability. Furthermore, the molar specific heat capacities of these two compounds were measured by temperature-modulated differential scanning calorimetry from 198.15 K to the temperature that they started to decompose, and the thermodynamic functions of [H T–H 298.15] and [S T–S 298.15] were calculated based on the specific heat capacities data. 相似文献
95.
Accurate Theoretical Study of LiS Radical and Its Singly Charged Cation and Anion in their Ground Electronic State 下载免费PDF全文
Potential energies of LiS(2Π), LiS-(1Σ+) and LiS+(3Σ-) are calculated by using the multireference configuration interaction method including Davidson correction and the augmented correlation-consistent basis sets aug-cc-PV(X+d)Z (X=T, Q). Such obtained potential energies are subsequently extrapolated to the complete basis set limit. Both the core-valence correction and the relativistic effect are also considered. The analytical potential energy functions are then obtained by fitting such accurate energies utilizing a least-squares fitting procedure. By using such analytical potential energy functions, we obtain the accurate spectroscopic parameters, complete set of vibrational levels and classical turning points. The present results are compared well with the experimental and other theoretical work. 相似文献
96.
Superconvergence of the direct discontinuous Galerkin method for convection‐diffusion equations 下载免费PDF全文
Waixiang Cao Hailiang Liu Zhimin Zhang 《Numerical Methods for Partial Differential Equations》2017,33(1):290-317
This paper is concerned with superconvergence properties of the direct discontinuous Galerkin (DDG) method for one‐dimensional linear convection‐diffusion equations. We prove, under some suitable choice of numerical fluxes and initial discretization, a 2k‐th and ‐th order superconvergence rate of the DDG approximation at nodes and Lobatto points, respectively, and a ‐th order of the derivative approximation at Gauss points, where k is the polynomial degree. Moreover, we also prove that the DDG solution is superconvergent with an order k + 2 to a particular projection of the exact solution. Numerical experiments are presented to validate the theoretical results. © 2016 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 33: 290–317, 2017 相似文献
97.
令F是一个域,且|F|n+1,m,n为整数且m,n≥3.Tn(T_m)(F)是F上所有n×n(m×m)上三角矩阵的集合.本文中,刻画了从T_n(F)到T_m(F)的保经典伴随交换的单映射,给出了映射的表达式,对相应的方阵的工作是一个新的补充,所用方法是将其化归为相应的线性保持问题. 相似文献
98.
The existence problem of a ‐cycle frame of type is now solved for any quadruple . 相似文献
99.
The Hamilton–Waterloo problem asks for a 2‐factorization of (for v odd) or minus a 1‐factor (for v even) into ‐factors and ‐factors. We completely solve the Hamilton–Waterloo problem in the case of C3‐factors and ‐factors for . 相似文献
100.
The main purpose of this paper is to generalize the celebrated L~2 extension theorem of Ohsawa and Takegoshi in several directions: The holomorphic sections to extend are taken in a possibly singular hermitian line bundle, the subvariety from which the extension is performed may be non reduced, the ambient manifold is K¨ahler and holomorphically convex, but not necessarily compact. 相似文献