扩散系数总结.doc
《扩散系数总结.doc》由会员分享,可在线阅读,更多相关《扩散系数总结.doc(40页珍藏版)》请在得力文库 - 分享文档赚钱的网站上搜索。
1、1.离子液体在其他溶剂中的扩散系数7. 五种1-乙基-3-甲基咪唑型离子液体在水溶液中无限稀释,温度范围303.2-323.2K下的扩散系数 Taylor dispersion method9. 甲醇/BMIMPF6体系中,25下不同BMIMPF6浓度的相互扩散系数42. C4C1imBF4, C4C1imN(OTf)2, C4C1imPF6 三种离子液体在甲醇,CH2Cl2中的扩散系数2.其他物质在离子液体中的扩散系数2.1 具有氧化还原活性的分子在离子液体中的扩散系数5. 水在离子液体BMIMTFSI 中的反常扩散6. 三碘化物在混合离子液体中的扩散系数 MPII,EMIC,EMIDCA,
2、EMIBF4,EMINTf214. CO,DPA,DPCP在不同离子液体中的扩散系数17.CO2在离子液体中的扩散系数41.气体在BMIMPF6中的扩散系数和离子液体的自扩散系数20. 气体在五种鏻型离子液体中的扩散系数21. 25下三碘化物在两种离子液体混合物中的扩散系数43 1,1,1,2-tetrafluoroethane (R-134a)在七种离子液体中的扩散系数3.离子液体的自扩散系数3.1 1-ethyl-3-methylimidazolium tetrafluoroborate (emimBF4) 和LiBF4混合 Li BF4六种不同浓度下 离子的自扩散系数3. EMIBF4,
3、EMITFSI,BPBF4,BPTFSI中阳离子和阴离子的自扩散系数4. 咪唑型离子液体分子动力学模拟 自扩散8. BMIMPF6 (自制和购买两种)在不同温度下的自扩散系数10. 胍基型离子液体的自扩散研究模型11. bmimPF6的分子动力学研究12. N-methyl-N-propyl-pyrrolidinium bis-(trifluoromethanesulfonyl)imide (PYR13TFSI)和LiTFSI混合体系中不同温度和组成下离子的自扩散系数13. (1 x)(BMITFSI), xLiTFSI x0.415. 质子传递的离子液体的自扩散系数16. DEME-TFSA
4、 和 DEME-TFSA-Li 的自扩散系数18 用pulsed field gradient NMR测离子液体和离子液体混合物的传递性质41.气体在BMIMPF6中的扩散系数和离子液体的自扩散系数25. 离子液体不同侧链长度对扩散的影响1. 离子液体在其他溶剂中的扩散系数2. 其他物质在离子液体中的扩散系数2.1 具有氧化还原活性的分子在离子液体中的扩散系数离子液体1-butyl-3-methylimidazolium bis-(trifluoromethylsulfonyl)amide BMIMTFSIbutyltriethylammonium bis(trifluoromethylsul
5、fonyl)amide) Et3BuNTFSIN-methyl-N-butylpyrrolidinium bis(trifluoromethyl)sulfonyl-amide PyrTFSI被测的氧化还原对Dodzi Zigah, Jalal Ghilane, Corinne Lagrost, and Philippe Hapiot .Variations of diffusion coefficients of redox active molecules in room temperature ionic liquids upon electron transfer. J. Phys. C
6、hem. B, 2008, 112 (47), 14952-149583. 离子液体的自扩散系数3.1 1-ethyl-3-methylimidazolium tetrafluoroborate (emimBF4) 和LiBF4混合 Li BF4六种不同浓度下 离子的自扩散系数Fig.1 Arrhenius plots of the self-diffusion coefficients for (a) Li, (b) BF4, and (c) emim.在emimBF4中,尽管emim分子大小比BF4大,但是 emim扩散比BF4稍微快一点,说明 BF4不是以单个离子扩散的。在LiemimB
7、F4二元体系中, emim扩散最快,然后是BF4,Li最慢。最小的离子尺寸扩散最慢。Hayamizu K, Aihara Y, Nakagawa H, Nukuda T, Price WS. Ionic conduction and ion diffusion in binary room-temperature ionic liquids composed of emimBF4 and LiBF4. JOURNAL OF PHYSICAL CHEMISTRY B,108(2004):19527-195323. EMIBF4,EMITFSI,BPBF4,BPTFSI中阳离子和阴离子的自扩散系数
8、1-ethyl-3-methylimidazolium tetrafluoroborate (EMIBF4)1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (EMITFSI)1-butylpyridinium tetrafluoroborate (BPBF4)1-butylpyridinium bis(trifluoromethylsulfonyl)imide (BPTFSI)N.A.Stolwijk ,Sh.Obeidi. Combined analysis of self-diffusion, conductivi
9、ty, and viscosity data on room temperature ionic liquids. Electrochimica Acta,54(2009),1645-16535. 咪唑型离子液体分子动力学模拟 自扩散1- alkyl-3-methylimidazolium amim(+) (alkyl=methyl, ethyl, propyl, and butyl) family with PF6-, NO3-, and Cl- counterions模拟结果Table II. Simulated cation and anion diffusion coefficient
10、s Di (in 1011m2 s1) and cationic transference numbers of ionic liquids at different temperatures from MSD plots. The melting points for ionic liquids from literature are also reported.IL (amimX)T(K)D+Dt+Tmp(K)dmimCl4232.701.850.593398admimNO33833.942.950.572357admimPF63763.832.040.652362bemimCl3772.
11、431.530.614360aemimNO33795.033.860.566312aemimPF63703.662.050.641333apmimCl3841.551.380.529333apmimNO33774.123.430.546pmimPF63733.361.850.645313abmimCl3800.680.640.515340abmimNO33792.592.290.531bmimPF63742.702.010.573279aaFrom Refs. 4,66.bFrom Dzyuba and Bartsch, Ref. 67.Table III. The diffusion coe
12、fficient (in 1011m2 s1) for the cations and anions from the slope of MSD plots (with values in parentheses) and integration of the VACFs (with the standard deviations in parentheses) and the cationic transference number t+ for 12 ionic liquids at T=400K.IL (amimX)MSDVACFD+ ()D ()t+D+Dt+dmimCl1.46 (0
13、.56)0.96 (0.45)0.602.9(0.7)2.7(0.7)0.52dmimNO34.72 (0.78)3.91 (0.75)0.557.2(0.6)6.0(0.8)0.54dmimPF63.69 (0.67)2.31 (0.60)0.626.6(1.1)4.4(1.1)0.60emimCl3.78 (0.74)2.59 (0.62)0.595.7(1.1)5.6(1.3)0.50emimNO36.74 (0.82)5.61 (0.78)0.559.3(1.2)8.4(1.3)0.53emimPF65.74 (0.75)3.04 (0.61)0.657.8(1.4)4.8(1.6)0
14、.62pmimCl2.61 (0.74)2.20 (0.68)0.544.9(0.8)5.5(0.9)0.47pmimNO34.97 (0.74)4.47 (0.70)0.538.2(0.7)8.3(0.9)0.50pmimPF64.71 (0.74)2.79 (0.63)0.635.0(1.0)4.3(1.0)0.54bmimCl0.72 (0.39)0.75 (0.37)0.492.5(1.0)3.2(1.2)0.44bmimNO34.70 (0.78)4.47 (0.78)0.515.4(1.1)4.9(1.2)0.53bmimPF64.56 (0.77)3.15 (0.68)0.595
15、.8(1.0)4.8(1.0)0.55First citation in article Table IV. Cation and anion diffusion coefficients Di (in 1011m2 s1) for various ionic liquids from the present simulations at 400 K and the recent literature. In all references, the simulated diffusion coefficients are calculated from the Einstein relatio
16、n except for Refs. 40,41 which used integration of the VACF(t).RTILD+DOur workSimulationsExpt.Our workSimulationsExpt.dmimCl1.461.09,a 11,b 43c0.960.88,a 8,b 38cdmimPF63.692.6,a 4.7,d 12b2.311.3,a 3.2,d 6bemimCl3.7817.0,a 34,e 3.6f2.599.4,a 19.9,e 1.4femimNO36.743.1,g 9.6,h 5.1,i14.9j5.611.65,g 5.8,
17、h 4.8,i15.5jemimPF65.742.3,i 5.6,k 0.13a3.041.05,i 3.54,k 0.13abmimCl0.7222.3,a 1.4l0.7511.4,a 3.1lbmimNO34.705.3,m 23.8n4.474.5,m 27.5nbmimPF64.565.6,a 14.1,o 24.4,p 3.5q20.91r3.152.8,a 6.2,o 20.5,p 2.9q17.86raReference 37.bReference 18, united atom force field.cReference 18, explicit atom force fi
18、eld.dReference 30.eReference 41, force field of Urahata and Ribeiro, Ref. 35.fReference 40, 404 K, force field of Shim et al., Ref. 42.gReference 41, force field of Shim et al., Ref. 42.hReference 32.iReference 34, using a nonpolarizable force field.jReference 34, using a polarizable force field.kRe
19、ference 45, force field of Hanke et al., Ref. 18.lReference 58.mReference 59, 363 K.nReference 59, 423 K.oReference 68.pReference 64, refined force field of Bhargava and Balasubramanian, Ref. 64.qReference 64, force field of Canongia Lopes et al., Ref. 20.rReference 27(a), experimental values from t
20、he VFT equation.扩散系数的变化趋势:对于相同阴离子,emim+pmim+bmim+ ,对于相同阳离子,NO3PF6Cl。dmim+ 因为结构对称并且在液相中排列得好(its symmetric structure and good packing in the liquid phase),扩散系数相对小。决定自扩散大小的主要因素是离子液体阴离子的几何形状,其他因素包括离子大小和阴离子电荷移位。M. H. Kowsari,Saman Alavi,Mahmud Ashrafizaadeh,and Bijan Najafi. Molecular dynamics simulation
21、 of imidazolium-based ionic liquids. I. Dynamics and diffusion coefficient. J. Chem. Phys. 129 (2008) 5. 水在离子液体BMIMTFSI 中的反常扩散BMIMTFSI + water 体系中 BMIM, TFSI, 和 H2O的自扩散系数butyl-methyl-imidazolium bis(trifluoromethylsulfonyl)-imide (BMIMTFSI)Table 1: Self-Diffusion Coefficients of BMIM, TFSI, and H2Ow
- 配套讲稿:
如PPT文件的首页显示word图标,表示该PPT已包含配套word讲稿。双击word图标可打开word文档。
- 特殊限制:
部分文档作品中含有的国旗、国徽等图片,仅作为作品整体效果示例展示,禁止商用。设计者仅对作品中独创性部分享有著作权。
- 关 键 词:
- 扩散系数 总结
限制150内