A simple model, i.e. sodium di(2-ethylhexyl) sulfosuccinate (AOT) represented by one-head and two-tail beads tied together by a harmonic spring and water or isooctane by one bead, was put forward via Dissipative Parti...A simple model, i.e. sodium di(2-ethylhexyl) sulfosuccinate (AOT) represented by one-head and two-tail beads tied together by a harmonic spring and water or isooctane by one bead, was put forward via Dissipative Particles Dynamics (DPD) simulation method. Using the changes of interfacial tension between water and oil phase, a ternary phase diagram of AOT/water/isooctane system was drawn. From the simulation, one conclusion is shown that DPD simulation can be considered as an adjunct to experiments.展开更多
The phase behavior of bimodal molecular weight high density polyethylene(BHDPE) in solid state was investigated.Hildebrand solubility parameters(δ) were calculated for the models of blends of higher molecular weight ...The phase behavior of bimodal molecular weight high density polyethylene(BHDPE) in solid state was investigated.Hildebrand solubility parameters(δ) were calculated for the models of blends of higher molecular weight branch polyethylene(HBPE) with different branch contents and lower molecular weight linear polyethylene(LLPE),by using molecular dynamics(MD) simulations.These 3 values were then used to calculate the corresponding Flory-Huggins interaction parameter(x) between HBPE and LLPE models.In order to b...展开更多
MesoDyn density functional simulation method is used to study the interactions between dodecyl oxypropyl β-hydroxyltrimethylammonium bromide (C12NBr) and Xanthan (XC). The micro dynamic process of aggregate formation...MesoDyn density functional simulation method is used to study the interactions between dodecyl oxypropyl β-hydroxyltrimethylammonium bromide (C12NBr) and Xanthan (XC). The micro dynamic process of aggregate formation and the aggregate morphology are reported. Interaction between XC and nonyphenyloxypropyl β-hydroxyltrimethylammonium bromide (C9phNBr) is compared with that between XC and C12NBr. Simulation results show that the aggregate morphology of XC/C12NBr and XC/C9phNBr is of rod-like shape with helix characteristic. The binding of C9phNBr to XC is more difficult than that of C12NBr to XC. In addition, three stages for the dynamic evolution of surfactant binding to XC are observed. The simulation results agree with binding isotherms of C9phNBr (C12NBr) to XC obtained via the potentiometric titration method, which shows a typical cooperative binding between C9phNBr (C12NBr) and XC.展开更多
文摘A simple model, i.e. sodium di(2-ethylhexyl) sulfosuccinate (AOT) represented by one-head and two-tail beads tied together by a harmonic spring and water or isooctane by one bead, was put forward via Dissipative Particles Dynamics (DPD) simulation method. Using the changes of interfacial tension between water and oil phase, a ternary phase diagram of AOT/water/isooctane system was drawn. From the simulation, one conclusion is shown that DPD simulation can be considered as an adjunct to experiments.
基金supported by the National Natural Science Foundation of China(Nos.20490220,20774036).
文摘The phase behavior of bimodal molecular weight high density polyethylene(BHDPE) in solid state was investigated.Hildebrand solubility parameters(δ) were calculated for the models of blends of higher molecular weight branch polyethylene(HBPE) with different branch contents and lower molecular weight linear polyethylene(LLPE),by using molecular dynamics(MD) simulations.These 3 values were then used to calculate the corresponding Flory-Huggins interaction parameter(x) between HBPE and LLPE models.In order to b...
基金the National "10th 5-year Plans" Project of China (Grant No. 2004BA313B20)
文摘MesoDyn density functional simulation method is used to study the interactions between dodecyl oxypropyl β-hydroxyltrimethylammonium bromide (C12NBr) and Xanthan (XC). The micro dynamic process of aggregate formation and the aggregate morphology are reported. Interaction between XC and nonyphenyloxypropyl β-hydroxyltrimethylammonium bromide (C9phNBr) is compared with that between XC and C12NBr. Simulation results show that the aggregate morphology of XC/C12NBr and XC/C9phNBr is of rod-like shape with helix characteristic. The binding of C9phNBr to XC is more difficult than that of C12NBr to XC. In addition, three stages for the dynamic evolution of surfactant binding to XC are observed. The simulation results agree with binding isotherms of C9phNBr (C12NBr) to XC obtained via the potentiometric titration method, which shows a typical cooperative binding between C9phNBr (C12NBr) and XC.
