Simulation of the Phase Behavior of the (EO)13(PO)30(EO)13(Pluronic L64)/Water/p-Xylene System Using MesoDyn

Guo, Shuqin; Hou, Tingjun; Xu, Xiaowei

doi:10.1021/jp026314l

Cited by 48 publications

(36 citation statements)

References 30 publications

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“…However, the micelles are not perfectly spherical. Interestingly, the imperfect spherical micelles are formed during the simulation, which has been reported in the literatures [34,52,59]. When the concentration ascends to 50 vol%, the rod-like micelles are found.…”

Section: Resultssupporting

confidence: 69%

Comparison of aggregation behaviors between branched and linear block polyethers: MesoDyn simulation study

Gong

Shi

et al. 2010

Colloid Polym Sci

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Section: Resultssupporting

confidence: 69%

Comparison of aggregation behaviors between branched and linear block polyethers: MesoDyn simulation study

Gong

Shi

et al. 2010

Colloid Polym Sci

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“…The molecular structure of F127 is separated into two types of beads (E, P), where seven EO segments and four PO segments represent one E bead and one P bead, respectively. According to previous studies on the partial volumes of EO groups and PO groups (Vlimmeren et al, 1999;Guo et al, 2002), it ensures that the EO and PO beads have comparable sizes of 450 Å 3 . Therefore, the nominal formula and coarsegained chains of F127 used in this study are shown in Fig.…”

Section: Simulation System and Parametersmentioning

confidence: 99%

Experimental and Molecular Simulation Study for the Preparation of Ordered Mesoporous Carbons

Wang

Zhao

et al. 2013

Aerosol Air Qual. Res.

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In recent years a number of mechanisms for the preparation of ordered mesoporous carbons (OMCs) have been proposed for different systems. However, the exact preparation mechanism for the soft template method remains unclear, which seriously inhibits the further design and development of OMC materials on the molecular level, as well as better understanding of the related structure-activity relationship and their wider application. To clarify the mechanisms involved in the preparation of OMCs via the soft-template method, experimental and molecular simulation studies were performed in this work. First, OMCs were prepared using a triblock copolymer Pluronic F127 as the template and phenolic resin as the carbon source. These OMCs were characterized using X-ray diffraction (XRD), N 2 adsorption-desorption and transmission electron microscopy (TEM), and the results show that the OMCs have well-ordered 2D-hexagonal structures and narrow pore size distributions. Additionally, the dissipative particle dynamics (DPD) method was carried out to investigate the phase behavior and self-assembly process of the F127/phenolic resin/ethanol system. The simulation results show that F127 could self-assemble a series of stable micellar structures at different concentrations, such as spherical, cylindrical, lamellar, body-centered cubic and cubic perforative ones. These micellar structures, similar to the template used in the experiment, controlled the structure of phenolic resin in ethanol solution, while the introduction of phenolic resin did not affect the selfassembled structure of F127. An investigation of the dynamic formation process involved in production of the cylindrical micelles indicates that the system transformed from a homogeneous state into the typical stable micellar structures due to their amphiphilic properties, which explains why cylindrical and uniform mesopores of OMCs were experimentally obtained. This work deepens our understanding of the mechanisms involved in the preparation of OMCs on a mesoscopic level. It also demonstrates that the DPD method is effective for studying the self-assembly of polymer systems, and provides useful guidance for the fabrication of novel materials.

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“…Since Ag-64, F127 and water molecule were selected to be the simulated targets; the mixing free energies and FloryHuggins parameters (χ) could be obtained by solubility parameter as following: [35] …”

Section: Dynamic Light Scattering Measurementmentioning

confidence: 99%

Experimental research and DPD simulation on the interaction between an ethoxy-modified trisiloxane and F127

Pang

Tan

2012

Colloid Polym Sci

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The interactions between surfactants and polymers are widely investigated due to favorable changes on properties in their mixtures. Silicone surfactants and pluronic copolymers, both having low toxicity, are used in the detergent, cosmetics, medical, and pharmaceutical fields. Their mixture may gain better performance in their further applications. Therefore, we investigated the interaction between an ethoxy-modified trisiloxane (a silicone surfactant named Ag-64) and a block polyether F127 in this paper. From aggregation behavior of Ag-64 and F127, the formation mechanism and conformation of the aggregates were proposed based on experiments and dissipative particle dynamics (DPD) simulation. The surface activity and aggregation behavior of Ag-64 are affected by F127 in aqueous solutions. As the amounts of added Ag-64 increase, two types of aggregates (Ag-64/F127 aggregate with F127 as skeleton and the "pearl-necklace" aggregate in which Ag-64 micelles are strung along F127 chain) form successively. At higher polymer concentration, F127 twists together to form a coil/cluster aggregate with Ag-64. The results of DPD simulation approve that two main factors, the hydrophobic association and twist of F127 coil, contribute to the formation of different aggregates of Ag-64 and F127.

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Simulation of the Phase Behavior of the (EO)₁₃(PO)₃₀(EO)₁₃(Pluronic L64)/Water/p-Xylene System Using MesoDyn

Cited by 48 publications

References 30 publications

Comparison of aggregation behaviors between branched and linear block polyethers: MesoDyn simulation study

Comparison of aggregation behaviors between branched and linear block polyethers: MesoDyn simulation study

Experimental and Molecular Simulation Study for the Preparation of Ordered Mesoporous Carbons

Experimental research and DPD simulation on the interaction between an ethoxy-modified trisiloxane and F127

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