Separation of 1,3-propanediol using supercritical CO2 microemulsion with non-ionic surfactant Ls-54: Experiment and simulation
Separation of 1,3-propanediol using supercritical CO2 microemulsion with non-ionic surfactant Ls-54: Experiment and simulation
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使用非离子表面活性剂 Ls-54 的超临界 CO2 微乳液分离 1,3-丙二醇：实验与模拟
DOI：
10.1016/j.cej.2015.03.082
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发表时间：
2015-08
影响因子：
15.1
通讯作者：
Jianzhong Yin
中科院分区：
文献类型：
--
作者：
Wen Yu;Yifan Liu;Jianzhong Yin
研究了以非离子型十二烷基聚乙二醇醚Ls-54为表面活性剂的超临界CO2（scCO2）微乳液体系的相行为和微观结构。一项协同实验和模拟研究强调了使用该scco2微乳液体系从发酵液的稀水溶液中分离1,3-丙二醇（1,3- pdo）。对Ls-54/CO2/H2O三元体系和Ls-54/CO2/H2O/1,3- pdo四元体系进行了相行为测量和全原子分子动力学模拟，研究了1,3- pdo的增溶性能。结果表明，在以Ls-54为表面活性剂的scco2微乳液体系中，1,3- pdo可以通过控制操作压力而选择性地从稀水溶液中溶解。此外，模拟结果表明，微乳液的形成取决于水团与表面活性剂头基之间的相互作用。因此，本文提出了一种新的非离子表面活性剂scco2微乳液体系的形成机理。此外，采用小角x射线散射（SAXS）实验的方法获得了Ls-54/CO2/H2O/乙醇（EtOH）体系和Ls-54/CO2/H2O/1,3- pdo /EtOH体系中以乙醇为共溶剂的微乳液滴尺寸，也证实了1,3- pdo在scco2微乳体系中的增溶作用。本研究可为发酵液中多元醇的纯化提供参考，并有助于了解极性化合物在scco2微乳体系中的微观结构和增溶性能。
The phase behavior and micro-structure of the supercritical CO2(scCO2) microemulsion system with non-ionic dodecyl (poly(ethylene-methylethylene glycol)) ether Ls-54 as surfactant are investigated in this study. A synergistic experimental and simulation study highlights the separation of 1,3-propanediol (1,3-PDO) from dilute aqueous solution in fermentation broth using this scCO2microemulsion system. Phase behavior measurement and all-atom molecular dynamic simulation are carried out on the Ls-54/CO2/H2O ternary system and Ls-54/CO2/H2O/1,3-PDO quaternary system to study the solubilization property of 1,3-PDO. The results not only indicate the formation of the thermodynamic stable microemulsion system, but also demonstrate that 1,3-PDO can be selectively solubilized from dilute aqueous solution using the scCO2microemulsion system with Ls-54 as surfactant by easily controlling the operating pressure. Moreover, the simulation results reveal that the microemulsion formation depends on the interaction between the water cluster and head groups of surfactant. Therefore, a new formation mechanism of the scCO2microemulsion system with non-ionic surfactant is proposed. In addition, the size of microemulsion droplets in Ls-54/CO2/H2O/ethanol(EtOH) and Ls-54/CO2/H2O/1,3-PDO/EtOH system with ethanol as co-solvent are obtained using the method of small-angle X-ray scattering (SAXS) experiment, which also confirms the solubilization of 1,3-PDO in scCO2microemulsion system. This work might provide reference to the purification of polyols in fermentation broth and help to understand the micro-structure and solubilization property of polar compounds in scCO2microemulsion system.
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影响因子：
18.3
作者：
Jianling Zhang;B. Han
通讯作者：
Jianling Zhang;B. Han
影响因子：
2.8
作者：
Wen Yu;Dan Zhou;Jianzhong Yin;Jin-ji Gao
通讯作者：
Wen Yu;Dan Zhou;Jianzhong Yin;Jin-ji Gao
影响因子：
5.5
作者：
Caleman, Carl;van Maaren, Paul J.;Hong, Minyan;Hub, Jochen S.;Costa, Luciano T.;van der Spoel, David
通讯作者：
van der Spoel, David
DOI：
10.1021/j100321a039
发表时间：
1988-05
期刊：
The Journal of Physical Chemistry
影响因子：
--
作者：
J. Fulton;Richard D. Smith
通讯作者：
J. Fulton;Richard D. Smith
影响因子：
3
作者：
Vanommeslaeghe, K.;Hatcher, E.;Acharya, C.;Kundu, S.;Zhong, S.;Shim, J.;Darian, E.;Guvench, O.;Lopes, P.;Vorobyov, I.;MacKerell, A. D., Jr.
通讯作者：
MacKerell, A. D., Jr.