1997
DOI: 10.1103/physreve.56.816
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Mesoscopic phase separation dynamics of compressible copolymer melts

Abstract: In this paper we extend the dynamic mean-field density functional method, derived from the generalized time-dependent Ginzburg-Landau theory, to the mesoscopic dynamics of compressible polymer liquids. We discuss and compare different classes of compressibility models: exactly incompressible, the Helfand's harmonic penalty model, and a cell model. We present numerical results and show that the penalty model is a very practical and easy to use solution. In the current nVT ensemble dynamics algorithms applicatio… Show more

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Cited by 65 publications
(92 citation statements)
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“…The noise-scaling parameter used here was 100, and the compressibility parameter was fixed at 10.0. 25,26 The solvent-polymer interaction parameters were estimated as where δ s and δ p are Scatchard-Hildebrand solubility parameters of the solvent and of the polymer, respectively, 27 and V s is the molar volume of the solvent. The interaction parameters of p-xylene, H 2 O, and PEO-PPO are not suitable to be estimated by the above equation, and consequently, wx used here was estimated to be 5.0 because p-xylene is nearly insoluble in water; AB was estimated by group contribution methods.…”
Section: Resultsmentioning
confidence: 99%
“…The noise-scaling parameter used here was 100, and the compressibility parameter was fixed at 10.0. 25,26 The solvent-polymer interaction parameters were estimated as where δ s and δ p are Scatchard-Hildebrand solubility parameters of the solvent and of the polymer, respectively, 27 and V s is the molar volume of the solvent. The interaction parameters of p-xylene, H 2 O, and PEO-PPO are not suitable to be estimated by the above equation, and consequently, wx used here was estimated to be 5.0 because p-xylene is nearly insoluble in water; AB was estimated by group contribution methods.…”
Section: Resultsmentioning
confidence: 99%
“…͑2͒ takes into account the excluded volume interactions, by imposing a free energy penalty when the total density deviates at a certain position from its average value. 39,43 The parameter H is the Helfand compressibility parameter.…”
Section: B Free Energy Modelmentioning
confidence: 99%
“…͑3͒ it follows that the range of the bead-bead interactions is comparable to the size of the chain fragments represented by the beads. The parameter IJ 0 is related to the widely used Flory-Huggins parameter, 39 IJ…”
Section: B Free Energy Modelmentioning
confidence: 99%
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“…The aggregation behaviors of block polyethers have been studied extensively by various methods, for example, micro-calorimetry [10][11][12], small-angle neutron or X-rays scattering [13][14][15], static and dynamic light scattering [16][17][18], and rheometry [19][20][21][22]. Besides, computer simulation methods, such as dissipative particle dynamics [23][24][25] and mesoscopic dynamics (MesoDyn) [26][27][28] have been used in the study on the aggregation behavior of polyether. These mesoscopic models build a bridge between fast molecular kinetics and slow thermodynamic relaxation of macro-scale properties [29].…”
Section: Introductionmentioning
confidence: 99%