To effectively improve the performance and expand the applications of polymers, molecular dynamics(MD) simulations with the COMPASS force field have been applied to predict the miscibility, glass transition temperatur...To effectively improve the performance and expand the applications of polymers, molecular dynamics(MD) simulations with the COMPASS force field have been applied to predict the miscibility, glass transition temperature(Tg), and mechanical properties of poly(vinyl chloride)/dioctyl phthalate(PVC/DOP) blends. The solubility parameter values obtained are in good agreement with the reference data and the little difference(|Δδ|< 2.0 MPa0.5) between two components indicates that PVC/DOP is a miscible system. Tg is predicted by the slope of the free volume and density versus temperature simulation data based on density and free volume theory which is agree well with the experimental data. In addition, the analyses of mechanical properties results indicate that the values of Young’s modulus(E), bulk modulus(K), and shear modulus(G) decrease with the addition of DOP, demonstrating that the rigidity of material is weakened and the ductility is improved. The mechanical properties can also be effectively improved by increasing the temperature, which may provide a more flexible mixture, with lower E, K, G but an increased ductility.展开更多
采用UV-Fenton技术光催化氧化高浓度邻苯二甲酸二辛酯(DOP)生产废水,确定最佳操作条件为:初始pH=3.8,H2O2浓度为9.99 g/L,H2O2/Fe2+摩尔比为20∶1,光照反应60 m in。此条件下的废水COD去除率为89.1%,出水COD值在570 mg/L左右。经正交试...采用UV-Fenton技术光催化氧化高浓度邻苯二甲酸二辛酯(DOP)生产废水,确定最佳操作条件为:初始pH=3.8,H2O2浓度为9.99 g/L,H2O2/Fe2+摩尔比为20∶1,光照反应60 m in。此条件下的废水COD去除率为89.1%,出水COD值在570 mg/L左右。经正交试验确定影响处理效果各因素的重要性顺序为:H2O2浓度>H2O2/Fe2+摩尔比>光照反应时间>pH。UV的加入与单独的Fenton体系存在正相关的协同作用。废水降解的表观过程符合一级反应动力学模式。展开更多
基金financially supported by the Fundamental Research Funds for the Central Universities
文摘To effectively improve the performance and expand the applications of polymers, molecular dynamics(MD) simulations with the COMPASS force field have been applied to predict the miscibility, glass transition temperature(Tg), and mechanical properties of poly(vinyl chloride)/dioctyl phthalate(PVC/DOP) blends. The solubility parameter values obtained are in good agreement with the reference data and the little difference(|Δδ|< 2.0 MPa0.5) between two components indicates that PVC/DOP is a miscible system. Tg is predicted by the slope of the free volume and density versus temperature simulation data based on density and free volume theory which is agree well with the experimental data. In addition, the analyses of mechanical properties results indicate that the values of Young’s modulus(E), bulk modulus(K), and shear modulus(G) decrease with the addition of DOP, demonstrating that the rigidity of material is weakened and the ductility is improved. The mechanical properties can also be effectively improved by increasing the temperature, which may provide a more flexible mixture, with lower E, K, G but an increased ductility.
文摘采用UV-Fenton技术光催化氧化高浓度邻苯二甲酸二辛酯(DOP)生产废水,确定最佳操作条件为:初始pH=3.8,H2O2浓度为9.99 g/L,H2O2/Fe2+摩尔比为20∶1,光照反应60 m in。此条件下的废水COD去除率为89.1%,出水COD值在570 mg/L左右。经正交试验确定影响处理效果各因素的重要性顺序为:H2O2浓度>H2O2/Fe2+摩尔比>光照反应时间>pH。UV的加入与单独的Fenton体系存在正相关的协同作用。废水降解的表观过程符合一级反应动力学模式。
