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首页> 外文期刊>Journal of Biomolecular Structure and Dynamics >Dissolution of cellulose in ionic liquid and water mixtures as revealed by molecular dynamics simulations
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Dissolution of cellulose in ionic liquid and water mixtures as revealed by molecular dynamics simulations

机译：分子动力学模拟揭示的离子液体和水混合物中纤维素的溶解

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摘要

Increasing population growth and industrialization are continuously oppressing the existing energy resources, elevating the pollution and global fuel demand. Various alternate energy resources can be utilized to cope with these problems in an environment-friendly fashion. Currently, bioethanol (sugarcane, corn-derived) is one of the most widely consumed biofuels in the world. Lignocellulosic biomass is yet another attractive resource for sustainable bioethanol production. Pretreatment step plays a crucial role in the lignocellulose to bioethanol conversion by enhancing cellulose susceptibility to enzymatic hydrolysis. However, economical lignocellulose pretreatment still remains a challenging job. Ionic liquids (ILs), especially 1-ethyl-3-methylimidazolium acetate (EmimAc), is an efficient solvent for cellulose dissolution with improved enzymatic saccharification kinetics. To increase the process efficiency as well as recyclability of IL, water is shown as a compatible cosolvent for lignocellulosic pretreatment. The performance analysis of IL-water mixture based on the molecular level understanding may help to design effective pretreatment solvents. In this study, all-atom molecular dynamics simulation has been performed using EmimAc-water mixtures to understand the behavior of cellulose microcrystal containing eight glucose octamers at room and pretreatment temperatures. High-temperature simulation results show effective cellulose chain separation where cellulose-acetate interaction is found to be the driving force behind dissolution. It is also observed that pretreatment with 50 and 80% IL mixture is efficient in decreasing cellulose crystallinity. At a high IL concentration, water exists in a clustered network which gradually spans into the medium with increasing water fraction leading to loss of its cosolvation activity.
机译：增加人口增长和产业化不断压迫现有的能源，提高污染和全球燃料需求。可以利用各种替代能源以应对这些问题以环保方式应对这些问题。目前，生物乙醇（甘蔗，玉米衍生）是世界上最广泛消耗的生物燃料之一。木质纤维素生物量是可持续生物乙醇生产的另一个有吸引力的资源。通过提高酶易感性对酶水解的纤维素敏感性，预处理步骤在木质纤维素中对生物甲醇转化作出至关重要的作用。然而，经济的木质纤维素预处理仍然是一个具有挑战性的工作。离子液体（ILS），尤其是1-乙基-3-甲基咪唑鎓乙酸钙（emimac），是纤维素溶解的有效溶剂，其改进的酶糖化动力学。为了增加工艺效率以及IL的可再循环性，水被显示为用于木质纤维素预处理的相容的共溶剂。基于分子水平识别的IL水混合物的性能分析可能有助于设计有效的预处理溶剂。在这项研究中，已经使用eMimac-水混合物进行了全原子分子动力学模拟，以了解在室温和预处理温度下含有八个葡萄糖迟滞的纤维素微晶的行为。高温仿真结果显示有效的纤维素链分离，发现醋酸纤维素相互作用是溶解后面的驱动力。还观察到，用50和80％IL混合物进行预处理在降低纤维素结晶度方面是有效的。在高IL浓度下，在聚集网络中存在水，其逐渐跨越培养基，随着水分的增加导致其消退活化活性丧失。

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