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From molecules to processes : molecular simulations applied to the design of simulated moving bed for ethane/ethylene separation

机译:从分子到过程:分子模拟应用于乙烷/乙烯分离模拟移动床的设计

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摘要

This paper presents results of a modelling study on the separation of ethane/ethylene mixture by selective adsorption on zeolite 13X in a simulated moving bed (SMB) unit. Propane and n-butane are evaluated as desorbent candidates. The study encompasses molecular simulation calculations for determination of adsorption parameters, whose results will then be used in a mathematical model for evaluating the performance of an SMB unit. This work is entirely done in silico, by using available force field parameters for the molecular simulations part and reliable mathematical models for the SMB part. Experimental data are solely used for comparison with the molecular simulation results, which are subsequently expanded to calculate adsorption properties for separating the mixtures, without further experimental work. The separation regions of an SMB unit operating with zeolite 13X for ethane/ethylene separation, using propane and n-butane as desorbents, were obtained by simulation at 110 kPa and at four different temperatures: 298, 323, 348 and 373 K. For each desorbent, an operating point was selected, and the size of the required unit was presented for the complete separation of the two components of the mixture.
机译:本文介绍了在模拟移动床(SMB)单元中通过选择性吸附在13X沸石上分离乙烷/乙烯混合物的模型研究结果。丙烷和正丁烷被评估为脱附剂。该研究包括用于确定吸附参数的分子模拟计算,然后将其结果用于数学模型中,以评估SMB单元的性能。通过使用分子模拟部分的可用力场参数和SMB部分的可靠数学模型,这项工作完全由计算机完成。实验数据仅用于与分子模拟结果进行比较,随后将其扩展以计算用于分离混合物的吸附特性,而无需进行进一步的实验工作。通过在110 kPa和四种不同温度(298、323、348和373 K)下模拟,获得了使用丙烷和正丁烷作为脱附剂的使用13X沸石进行乙烷/乙烯分离的SMB装置的分离区域。脱附剂,选择一个工作点,并给出了完全分离混合物中两种成分所需单元的大小。

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