Molecular simulation for adsorption of chlorinated hydrocarbon in zeolites

被引：7

作者：

Chihara, K ^{[1
]}

Mellot, CF ^{[1
]}

Cheetham, AK ^{[1
]}

Harms, S ^{[1
]}

Mangyo, H ^{[1
]}

Omote, M ^{[1
]}

Kamiyama, R ^{[1
]}

机构：

[1] Meiji Univ, Dept Ind Chem, Tama Ku, Kawasaki, Kanagawa 2148571, Japan

来源：

KOREAN JOURNAL OF CHEMICAL ENGINEERING | 2000年 / 17卷 / 06期

关键词：

molecular simulation; grand canonical Monte Carlo method; high silica zeolite; chloroform; adsorption equilibrium;

D O I：

10.1007/BF02699112

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Equilibrium and isosteric heat of adsorption for the system of chloroform and USY-type zeolite were studied. The USY-type zeolite (PQ Co., SiO2/Al2O3=70) was used both as a pure crystalline powder and as granulated particles with binder. Chloroform was reagent grade. The adsorption equilibria were measured using a gravimetric method and were expressed as isotherms. A chromatographic method (i.e. pulse response of chloroform through the USY column with helium carrier) was used to get the initial slope of the isotherms. In the simulation, the GCMC method was used to calculate amounts adsorbed for various conditions. FF parameters were confidently applied. And modified structure model was effective for simulation.

引用

页码：649 / 651

页数：3

共 3 条

[1] ADSORPTION RATE ON MOLECULAR SIEVING CARBON BY CHROMATOGRAPHY [J].

CHIHARA, K ;

SUZUKI, M ;

KAWAZOE, K .

AICHE JOURNAL, 1978, 24 (02) :237-246

[2] Adsorption of chloroform in NaY zeolite: A computational and vibrational spectroscopy study [J].

Mellot, CF ;

Davidson, AM ;

Eckert, J ;

Cheetham, AK .

JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (14) :2530-2535

[3] Calorimetric and computational studies of chlorocarbon adsorption in zeolites [J].

Mellot, CF ;

Cheetham, AK ;

Harms, S ;

Savitz, S ;

Gorte, RJ ;

Myers, AL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (23) :5788-5792

← 1 →