活性炭在乙醇水溶液中吸附塑化剂的模拟研究

Molecular Dynamics Simulation of Adsorption of Plasticizers by Activated Carbon in Ethanol Aqueous Solutions

邻苯二甲酸二乙酯(DEP)作为内分泌干扰物,可诱导生殖系统和神经系统等发生病变,危害人体健康。活性炭(AC)因低价、低能耗、经济等优点被广泛应用,但其吸附效果常与溶液环境有关,其中AC在醇水溶液中的吸附机理鲜有报道,吸附行为尚不明确,为明确其影响规律,本研究采用分子动力学模拟方法研究了AC在乙醇水溶液中对DEP的吸附行为,结果表明乙醇含量越高,AC吸附效果越差,DEP分子的吸附量降低,且AC和DEP分子间的相互作用能降低了三倍以上(水中:-698.6kJ/mol,乙醇中:-218.4kJ/mol)。DEP分子的相对浓度分布和径向分布函数也表明乙醇与DEP存在竞争吸附关系。此外AC对分子链越长或有支链的塑化剂分子吸附效果越好,相互作用能越强。

As an endocrine disruptor,diethyl phthalate(DEP)can induce pathological changes in the reproductive system and nervous system,and then endanger human health.Activated carbon(AC)is widely used due to its advantages of low price,low energy consumption and economy,but its adsorption effect is often related to the solution environment.Among them,the adsorption mechanism of AC in alcohol aqueous solution is rarely reported,and the adsorption behavior is still unclear.In order to clarify its law of influence,the adsorption behaviors of AC on DEP in ethanol aqueous solution were studied by molecular dynamics simulation method.The results showed that the higher the ethanol content is,the worse the adsorption effect of AC is,the adsorption capacity of DEP molecules decreases,and the interaction energy between AC and DEP molecules decreases by more than three times(in water:-698.6kJ/mol,in ethanol:-218.4kJ/mol).The relative concentration distribution and radial distribution function of DEP molecules also indicate that there is a competitive adsorption relationship between ethanol and DEP.In addition,the adsorption effect of AC on plasticizer molecules with longer molecular chains or branched chains is better,and the interaction energy is stronger.