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Simulation benzene alkylation

Figure 1. Rate of benzene alkylation by ethene over HY at 529°K and C C2 = 1.9. Line represents simulation of data by desorption limitation model... Figure 1. Rate of benzene alkylation by ethene over HY at 529°K and C C2 = 1.9. Line represents simulation of data by desorption limitation model...
Carbon nanotubes are a new generation of sorbent materials with great potential for selective adsorption and shape selective separation. We report the studies on the MD simulation of structure of the carbon nanotube and the dynamic behaviour of aromatic molecules such as benzene, alkylated benzenes as well as alkylated naphthalenes[35]. The interest is to design effective molecular sieves for the bulk separation of hydrocarbon molecules of industrial importance. [Pg.20]

Adsorption of 0.5 Torr propene was also studied alone with time at 453 K, in order to simulate the reaction conditions generally cited for the alkylation of benzene with propene [21]. [Pg.406]

Wang, E. Li, C. Simulation of suspension catalytic distillation for the synthesis of linear alkyl benzene. Chin. J. Chem. Eng. 2003,11 (5), 520-525. [Pg.2610]

The column packed with Sil-ODA shows very unique separation in RP-HPLC. Especially the uniqueness is emphasized when the solutes are PAHs. An extremely high separation factor, as compared with conventional ODS columns, is observed at temperatures below Tci e.g., the separation factor pentacene/chiysene IS 17.6 and 1.6 for Sil-ODA and conventional ODS columns respectively. To explain this unusual selectivity, we have proposed the multiple tt-tt interaction mechanism between PAHs and carbonyl groups of acrylate moieties in the ordered state.This interaction is quite possible according to our previous calculations and experiments 1) Fig. 3a shows the temperature dependencies of the separation factor a for geometrical isomers of stilbene. The poly(methyl acrylate) phase is less hydrophobic than Sil-ODA and ODS, as well as in a disordered state because of the absence of any long-chain alkyl groups, but the selectivity is distinctly higher than that in ODS. 2) A carbonyl-7T-benzene-TT interaction was simulated by the ab initio study. [Pg.2148]

Abstract The goal of multiscale modeUing of heterogeneous catalytic reactors is the prediction of all steps, starting from the reaction mechanism at the active centre, the rates of reaction, adsorption and diffusion processes inside the porous system of the catalyst support, based on first principles, quantum chemistry, force field simulations and macroscopic differential equations. The progress in these fields of research will be presented, including linking models between the various levels of description. Alkylation of benzene will be used as an example to demonstrate the various approaches from the active centre to the reactor. [Pg.69]

Hansen N, Krishna R, van Baten JM, Bell AT, Keil FJ (2009) Analysis of diffusion limitation in the alkylation of benzene over H-ZSM-5 by combining quantum chemical calculations, molecular simulations, and a continuum approach. J Phys Chem C 113 235-246 Hansen N, Krishna R, van Baten JM, Bell AT, Keil FJ (2010) Reactor simulation of benzene ethylation and ethane dehydrogenatimi catalyzed by ZSM-5 a multiscale approach. Chem Eng Sci 65 2472-2480... [Pg.106]

Oscillating forces have also been observed with other molecules such as tetra-chloromethane, benzene, cyclohexane, toluene, 2,2,4-trimethylpentane [1098,1115, 1116], n-alcohols [1100,1103,1104,1117], and ionic liquids [1118,1119]. In all cases, solvation forces were observed with periodicities corresponding to the spacing determined by X-ray diffraction of bulk liquid. As an example, the solvation force measured in propanol on mica with an AFM is plotted in Figure 10.2. In this case, the observed periodicity indicates that the molecules are preferentially oriented normal to the surfaces studied and are stabilized by a network of hydrogen bonds between hydroxyl groups. Alkanes have been studied extensively, by experiments [ 1120-1123], simulations, and theory [1069, 1124—1127], driven by their relevance as lubricants. n-Alkanes tend to orient parallel to surfaces and form layers of 0.4-0.5 nm thickness, which corresponds to the diameter of an alkyl chain. In branched alkanes, layering is reduced. [Pg.298]


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