269990 Adsorption of Organics On MSC5A in Supercritical CO2, Comparing Experiment and Molecular Simulation

Tuesday, October 30, 2012
Hall B (Convention Center )
Kazuyuki Chihara1, Masashi Shinsako2, Shingo Ito3, Hideaki Nagashima4 and Mai Hikita1, (1)Applied Chemistry, Meiji University, Kawasaki, Japan, (2)science and engineering, meiji university, kawasaki, Japan, (3)science and engineering, Meiji university, Kawasaki, Japan, (4)Meiji University, Applied Chemistry, Kawasaki, Japan

Adsorption of Organics on MSC5A in Supercritical CO2, Comparing Experiment and Molecular Simulation

Kazuyuki CHIHARA1*, ›Masashi SHINSAKO1 ,Shingo ITO1, Hideaki NAGASHIMA, Mai HIKITA

1) Meiji University, Japan

1-1-1 Higashi-mita, Tama-ku, Kawasaki 214-8571, Japan

*Corresponding author, FAX +81-44-934-7197, E-mail: chihara@isc.meiji.ac.jp

 Chromatographic measurements were made for the adsorption of benzene, toluene and m-xylene on molecular sieving carbon (MSC) in CO2 mixed with organics. Supercritical chromatograph packed with MSC was used to detect pulse responses of organics. Adsorption equilibria and adsorption dynamics paremeters for organics were obtained by moment analysis of the response peaks. Figure1 shows the experimental apparatus. Supercritical CO2 mixed with small amount organics (benzene, toluene, m-xylene) flowed as carrier in chromatograph. Adsorbates applied as pulse used same or different organics mixed with supercritical CO2. Figure2 shows the response peak curves when we used benzene as pulse and supercritical CO2mixed with benzene as carrier.

 Cerius2 (Version4.2, MSI Inc.) is the simulation software to reveal adsorption mechanism on the molecular level. We compared simulation results performed on various force fields. Simulation parameters were obtained from experiments. We compared the experiments with simulation values. Figure3 shows adsorbent model (MSC68-test004 model). We see from Figure3 that organics adsorbs into the adsorption space.

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