CAJ | 학술논문

采用蒙特卡罗(Monte Carlo)方法模拟计算了甲烷、乙烷和丙烷在TON沸石上的吸附等温线,计算结果与实验结果吻合较好.在此基础上,模拟了甲烷、乙烷和丙烷在TON中的吸附位、吸附能以及混合气体的吸附等温线.结果表明,3种短链烷烃在TON沸石的吸附位均在TON沸石的10-元氧环中.在273 K时,丙烷在TON上的吸附能绝对值远大于甲烷和乙烷;在773 K时,3种气体的吸附能绝对值相同.3种气体吸附能绝对值几乎均小于100 kJ/mol,说明它们在TON上的吸附是物理吸附.了解单组分气体以及混合气体在TON沸石上的吸附特性,对应用TON沸石分离气体的技术提供了有益参考.
채용몽특잡라(Monte Carlo)방법모의계산료갑완、을완화병완재TON비석상적흡부등온선,계산결과여실험결과문합교호.재차기출상,모의료갑완、을완화병완재TON중적흡부위、흡부능이급혼합기체적흡부등온선.결과표명,3충단련완경재TON비석적흡부위균재TON비석적10-원양배중.재273 K시,병완재TON상적흡부능절대치원대우갑완화을완;재773 K시,3충기체적흡부능절대치상동.3충기체흡부능절대치궤호균소우100 kJ/mol,설명타문재TON상적흡부시물리흡부.료해단조분기체이급혼합기체재TON비석상적흡부특성,대응용TON비석분리기체적기술제공료유익삼고.
The adsorption isotherms of methane, ethane and propane on TON zeolite were studied by using molecular simulation method, and were simulated and compared with the experimental results. Then the adsorption positions, adsorption energies and mixture adsorption isotherms of methane, ethane and propane were simulated. The calculation results showed that the adsorption positions of methane, ethane and propane in TON zeolite were all in the ten-membered ring of TON. At 273 K the absolute value of adsorption energy of propane was higher than that of methane and ethane, while at 773 K all of them became the same value. In any cases the absolute values of adsorption energies for the three gases were less than 100 kJ/mol, meaning the adsorption of them on TON was physical adsorption. The adsorption characteristics of pure component and mixture of gases on TON could be referenced in the practical adsorption-desorption process in TON for gases separation.