分子筛数值模拟的研究进展
|
摘要
随着数值模拟方法的不断完善和发展,利用数值模拟计算分子筛各种物化性能逐渐成为研究的热点。数值模拟方法可从原子或分子尺度上揭示分子筛各种性质及其反应机理,为分子筛的应用提供理论数据。对分子筛数值模拟方法:密度泛函理论方法、分子动力学方法、蒙特卡洛法和组合方法进行了概括总结,对比了这几种方法优缺点,为各种方法的选择应用提供了参考。
With the constant improvement and development of numerical simulation methods,the physical and chemical properties of zeolite investigated by numerical simulation were becoming hot topics. On atomic or molecular level,the numerical simulation methods were used to reveal the properties and reaction mechanism of zeolite and provide theoretical data for the application of zeolite. The numerical simulation methods of zeolite: such as density functional theory method,molecular dynamics method,Monte Carlo method and the combined method were summarized and the advantages and disadvantages of these methods were obtained,it provided a theoretical reference for the selection and application of various methods.
With the constant improvement and development of numerical simulation methods,the physical and chemical properties of zeolite investigated by numerical simulation were becoming hot topics. On atomic or molecular level,the numerical simulation methods were used to reveal the properties and reaction mechanism of zeolite and provide theoretical data for the application of zeolite. The numerical simulation methods of zeolite: such as density functional theory method,molecular dynamics method,Monte Carlo method and the combined method were summarized and the advantages and disadvantages of these methods were obtained,it provided a theoretical reference for the selection and application of various methods.
引文
[1]刘海莲,刘姝,任瑞霞,等.分子模拟技术在分子筛的吸附扩散研究中的应用[J].化学与粘合,2011,33(4):60-64.
[2]Benco L.Electronic structure of Zn-modified zeolite.A DFT study of ferrierite[J].The Journal of Physical Chemistry C,2016,120(11):6031-3038.
[3]楚振坤.ZSM-5分子筛中的金属离子落位及催化反应机理的理论研究[D].厦门:厦门大学,2011.
[4]Fellah M F.A DFT study of hydrogen adsorption on Be,Mg and Ca frameworks in erionite zeolite[J].Applied Surface Science,2016,394:9-15.
[5]Li H,Wang J,Zhou D,et al.Structural stability and Lewis acidity of tetravalent Ti,Sn,or Zr-linked interlayer-expanded zeolite COE-4:A DFT study[J].Microporous&Mesoporous Materials,2015,218:160-166.
[6]朱培岑,戴卫理,武光军,等.含氮分子筛表面Brnsted酸中心性质的密度泛函理论计算[EB/OL].http://www.paper.edu.cn/releasepaper/content/201512-1035,2015-12-21.
[7]Montejovalencia B D,Curetarana M C.DFT study of the Lewis acidities and relative hydrothermal stabilities of BEC and BEA zeolites substituted with Ti,Sn,and Ge[J].Journal of Physical Chemistry C,2015,119(8):4148-4157.
[8]Pillai R S,Khan I,Titus E.C2-hydrocarbon adsorption in nano-porous faujasite:A DFT study[J].Materials Today Proceedings,2015,2(1):436-445.
[9]吴玉花,苏暐光,马晓琴,等.AFI型分子筛吸附H2分子的密度泛函理论研究[J].石油学报石油加工,2014,30(1):175-180.
[10]王勇利,吴宝山,霍春芳,等.C2~6烯烃在H-ZSM-5分子筛周期性模型上吸附的理论研究[J].燃料化学学报,2014,42(8):994-1002.
[11]陈宽宽.Zn/ZSM-5催化甲烷转化为乙烷反应机理的密度泛函理论研究[D].哈尔滨:哈尔滨工业大学,2016.
[12]闻振浩,杨大强,杨帆,等.HZSM-5催化甲苯和甲醇烷基化反应机理的密度泛函理论研究[J].催化学报,2016,37(11):1882-1890.
[13]Mahyuddin M H,Staykov A,Shiota Y,et al.Direct conversion of methane to methanol by metal-exchanged ZSM-5 zeolite(metal=Fe,Co,Ni,and Cu)[J].ACS Catalysis,2016,6(12):8321-8331.
[14]景振华.分子模拟技术在烯烃聚合茂金属催化剂研究中的应用[J].石油学报石油加工,2005,21(3):39-46.
[15]杜晓明,李静,吴尔冬.氢气在离子交换型X沸石中扩散行为的分子动力学研究[C].银川:全国分子筛学术大会会议,2013:591-592.
[16]Li Y,Zhang C,Li C,et al.Simulation of the effect of coke deposition on the diffusion of methane in zeolite ZSM-5[J].Chemical Engineering Journal,2017,320:458-467.
[17]Mitra S,Sharma V K,Chaplot S L,et al.Diffusion of hydrocarbon in zeolite and effect due to pore topology:Neutron scattering and MD simulation studies[J].Chemical Physics,2014,430(2):69-77.
[18]张范斌,温治,豆瑞锋,等.用Monte Carlo法对浮法玻璃退火窑间接冷却区内热过程进行数值模拟[J].硅酸盐学报,2012,40(2):317-323.
[19]刘红芳.ZSM-5分子筛吸附烟气中Hg~0的分子模拟与试验研究[D].赣州:江西理工大学,2015.
[20]Dejaco R F,Bai P,Tsapatsis M,et al.Adsorptive separation of 1-butanol from aqueous solutions using MFI-and FER-type zeolite frameworks:A monte carlo study[J].Langmuir:the Acs Journal of Surfaces&Colloids,2016,32(8):2093-2101.
[21]Liu Y B,Li Y Z,Ding X.Adsorption simulation of basic nitrogen compounds in ZSM-5 and USY zeolites by grand canonical monte carlo method[J].Advanced Materials Research,2015,1096:189-193.
[22]Li Y,Liu N,Zhang R,et al.Molecular simulations of adsorption and diffusion of NO and NH3over zeolite catalysts with various structure configurations[J].Industrial Catalysis,2016,24(10):33-40.
[23]Yang L,Liu Y,Zhang Y D,et al.Molecular simulation of adsorption and diffusion behavior of water/ethylene glycol on Na A zeolite membrane[J].Journal of Nanjing Tech University,2014,36(3):62-66.
[24]Cheung O,Bacsik Z,Krokidas P,et al.K+exchanged zeolite ZK-4 as a highly selective sorbent for CO2[J].Langmuir:the Acs Journal of Surfaces&Colloids,2014,30(32):9682-9690.
[2]Benco L.Electronic structure of Zn-modified zeolite.A DFT study of ferrierite[J].The Journal of Physical Chemistry C,2016,120(11):6031-3038.
[3]楚振坤.ZSM-5分子筛中的金属离子落位及催化反应机理的理论研究[D].厦门:厦门大学,2011.
[4]Fellah M F.A DFT study of hydrogen adsorption on Be,Mg and Ca frameworks in erionite zeolite[J].Applied Surface Science,2016,394:9-15.
[5]Li H,Wang J,Zhou D,et al.Structural stability and Lewis acidity of tetravalent Ti,Sn,or Zr-linked interlayer-expanded zeolite COE-4:A DFT study[J].Microporous&Mesoporous Materials,2015,218:160-166.
[6]朱培岑,戴卫理,武光军,等.含氮分子筛表面Brnsted酸中心性质的密度泛函理论计算[EB/OL].http://www.paper.edu.cn/releasepaper/content/201512-1035,2015-12-21.
[7]Montejovalencia B D,Curetarana M C.DFT study of the Lewis acidities and relative hydrothermal stabilities of BEC and BEA zeolites substituted with Ti,Sn,and Ge[J].Journal of Physical Chemistry C,2015,119(8):4148-4157.
[8]Pillai R S,Khan I,Titus E.C2-hydrocarbon adsorption in nano-porous faujasite:A DFT study[J].Materials Today Proceedings,2015,2(1):436-445.
[9]吴玉花,苏暐光,马晓琴,等.AFI型分子筛吸附H2分子的密度泛函理论研究[J].石油学报石油加工,2014,30(1):175-180.
[10]王勇利,吴宝山,霍春芳,等.C2~6烯烃在H-ZSM-5分子筛周期性模型上吸附的理论研究[J].燃料化学学报,2014,42(8):994-1002.
[11]陈宽宽.Zn/ZSM-5催化甲烷转化为乙烷反应机理的密度泛函理论研究[D].哈尔滨:哈尔滨工业大学,2016.
[12]闻振浩,杨大强,杨帆,等.HZSM-5催化甲苯和甲醇烷基化反应机理的密度泛函理论研究[J].催化学报,2016,37(11):1882-1890.
[13]Mahyuddin M H,Staykov A,Shiota Y,et al.Direct conversion of methane to methanol by metal-exchanged ZSM-5 zeolite(metal=Fe,Co,Ni,and Cu)[J].ACS Catalysis,2016,6(12):8321-8331.
[14]景振华.分子模拟技术在烯烃聚合茂金属催化剂研究中的应用[J].石油学报石油加工,2005,21(3):39-46.
[15]杜晓明,李静,吴尔冬.氢气在离子交换型X沸石中扩散行为的分子动力学研究[C].银川:全国分子筛学术大会会议,2013:591-592.
[16]Li Y,Zhang C,Li C,et al.Simulation of the effect of coke deposition on the diffusion of methane in zeolite ZSM-5[J].Chemical Engineering Journal,2017,320:458-467.
[17]Mitra S,Sharma V K,Chaplot S L,et al.Diffusion of hydrocarbon in zeolite and effect due to pore topology:Neutron scattering and MD simulation studies[J].Chemical Physics,2014,430(2):69-77.
[18]张范斌,温治,豆瑞锋,等.用Monte Carlo法对浮法玻璃退火窑间接冷却区内热过程进行数值模拟[J].硅酸盐学报,2012,40(2):317-323.
[19]刘红芳.ZSM-5分子筛吸附烟气中Hg~0的分子模拟与试验研究[D].赣州:江西理工大学,2015.
[20]Dejaco R F,Bai P,Tsapatsis M,et al.Adsorptive separation of 1-butanol from aqueous solutions using MFI-and FER-type zeolite frameworks:A monte carlo study[J].Langmuir:the Acs Journal of Surfaces&Colloids,2016,32(8):2093-2101.
[21]Liu Y B,Li Y Z,Ding X.Adsorption simulation of basic nitrogen compounds in ZSM-5 and USY zeolites by grand canonical monte carlo method[J].Advanced Materials Research,2015,1096:189-193.
[22]Li Y,Liu N,Zhang R,et al.Molecular simulations of adsorption and diffusion of NO and NH3over zeolite catalysts with various structure configurations[J].Industrial Catalysis,2016,24(10):33-40.
[23]Yang L,Liu Y,Zhang Y D,et al.Molecular simulation of adsorption and diffusion behavior of water/ethylene glycol on Na A zeolite membrane[J].Journal of Nanjing Tech University,2014,36(3):62-66.
[24]Cheung O,Bacsik Z,Krokidas P,et al.K+exchanged zeolite ZK-4 as a highly selective sorbent for CO2[J].Langmuir:the Acs Journal of Surfaces&Colloids,2014,30(32):9682-9690.