论文标题
水合石墨氧化物的热分解：一项计算研究
Thermal decomposition of hydrated graphite oxide: A computational study
论文作者
论文摘要
我们使用基于从头开始密度的功能理论的热加速分子动力学模拟在高温下研究水合石墨氧化物（GO）的行为。我们的结果表明，GO是一个可行的水处理和脱盐膜的候选者，比当前使用的有机材料更弹性。我们认为代表高度无序GO热过程的重要方面的系统是真空中的水合GO双层。我们的研究提供了有关涉及水和功能性环氧-O的反应和与石墨烯层键合的OH基团的反应的洞察力，还描述了在高温下的水蒸气压力通过水蒸气压力肿胀。我们发现，在石墨层开始分解之前，可以承受高达$ {\ of $ {\ of $ {\ of $ {\ of $ {\ of $ {\ of}的系统，这意味着通过在惰性气气中加热基于GO的膜上清洁基于GO的膜的生物污染残留物的可能性。
We study the behavior of hydrated graphite oxide (GO) at high temperatures using thermally accelerated molecular dynamics simulations based on ab initio density functional theory. Our results suggest that GO, a viable candidate for water treatment and desalination membranes, is more heat resilient than currently used organic materials. The system we consider to represent important aspects of thermal processes in highly disordered GO is a hydrated GO bilayer in vacuum. Our study provides microscopic insight into reactions involving water and functional epoxy-O and OH-groups bonded to graphene layers, and also describes the swelling of the structure by water vapor pressure at elevated temperatures. We find the system to withstand simulation temperatures up to ${\approx}$2,500 K before the graphitic layers start decomposing, implying the possibility of cleaning biofouling residue from a GO-based membrane by heating in an inert gas atmosphere.
