Density functional theory of homopolymer mixtures confined in a slit

Ye, Zhencheng; Chen, Houyang; Cai, Jun; Liu, Honglai; Hu, Ying

doi:10.1063/1.2354087

Cited by 31 publications

(28 citation statements)

References 44 publications

(14 reference statements)

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“…As m b becomes larger, the chain connectivity effect in B mb becomes more important, and thus, the density of B mb increases. The theoretical predictions for the density profile of B mb in the mixture are more accurate than those in previous work, 31 as mentioned, because the intramolecular interaction is well accounted for in this work. Figure 5 shows the radii of gyration of the A 3 /B mb (m b ) 6, 12) mixture in a selective slit with λ AW ) -1.0 and λ BW ) 1.0.…”

Section: Configurationsmentioning

confidence: 63%

“…The square-well depths are given by BB / AA ) 0.5 and AB ) AA BB , and the reduced temperature is set as T * ) kT/ AA ) 6.0. The total packing fraction of the polymer mixture inside the slit is fixed Figure 1 shows the density profiles of the A 3 /B 6 mixture in a selective slit with λ AW ) -0.5 and λ BW ) 1.0 predicted from this work and the previous DFT, 31 respectively, along with simulation data. Although in a nonselective slit, the previous DFT was found to match well with simulation, 31 in the selective slit here, it deviates appreciably from simulation.…”

Section: Resultsmentioning

confidence: 96%

“…Following our previous work, 31 the chemical potential of molecule µ M,l can be expressed as the derivative of the free energy functional,…”

Section: Model and Theorymentioning

confidence: 99%

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Hybrid Density Functional Theory for Homopolymer Mixtures Confined in a Selective Nanoslit

Chen

Cai

et al. 2007

J. Phys. Chem. B

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By integrating polymer density function theory (DFT) and single-chain molecular simulation, a hybrid DFT is developed for homopolymer mixtures confined in a selective nanoslit. Two weighting functions are adopted separately in the polymer DFT for repulsive and attractive contributions to the excess free energy functional. The theoretical results agree well with simulation data for the density profiles, configurations (tail, loop and train), adsorption amounts, layer thicknesses, and partition coefficients. The polymer-slit interaction is found to have a large effect on the density profiles and partition coefficients but is found to have a small effect on the average sizes and percentages of the configurations. Nearly half of the polymer segments form tails, and the other half form trains. In addition, bridges are observed to form for sufficiently long polymer chains. As the length difference between two polymers increases, the effect of chain connectivity becomes increasingly important.

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Section: Configurationsmentioning

confidence: 63%

Section: Resultsmentioning

confidence: 96%

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Hybrid Density Functional Theory for Homopolymer Mixtures Confined in a Selective Nanoslit

Chen

Cai

et al. 2007

J. Phys. Chem. B

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“…The predicted results are accurate at weak fluid -fluid attraction upon comparison with simulation data. Using two Heaviside functions to describe the excess freeenergy functional, respectively, for repulsive and attractive contributions, Ye et al [24,25] examined pure and mixed SW chains and obtained satisfactory results. del Río et al [26] studied a molecular model consisting of parallel hard oblate ellipsoids with superimposed SW interactions using the WDA for hard-sphere part and mean-field theory for SW potential.…”

Section: Introductionmentioning

confidence: 92%

“…We employ WDA for both hard-sphere and attractive parts as Ye et al [24,25] who studied SW chain fluids.…”

Section: Pure Componentmentioning

confidence: 99%

A density functional theory for Yukawa chain fluids in a nanoslit

Liu

Chen

et al. 2010

Molecular Simulation

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A weighted density functional theory is developed for Yukawa chain fluids confined in a nanoslit. The excess free-energy functional is separated into repulsive and attractive contributions. A simple Heaviside function is used as the weighting function to calculate the weighted density in both contributions. The excess free-energy functional of repulsive interaction is calculated by the equation of state developed by Liu et al., while the contribution to excess free-energy functional by attractive interaction is calculated using the statistical associating fluids theory for chain molecules with attractive potentials of variable range. For pure fluids, the predicted density profiles near the nanoslit wall are in good agreement with simulations. The effect of cut-off introduced in the weighting function for the attractive part is examined; in addition, the surface excess and partition coefficient are calculated. The density profiles are also predicted for mixtures of two Yukawa chain fluids with different chain lengths, hard-core diameters, fluid -fluid and wall -fluid interactions. This work reveals that it is important to decompose the excess free-energy functional into repulsive and attractive contributions, and a simple weighting function can be used for both contributions.

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Development of 3D polymer DFT and its application to molecular transport through a surfactant‐covered interface

Liu

2017

AIChE Journal

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We have developed a three-dimensional polymer density functional theory (DFT) and applied it to predict the thermodynamic and structural information of molecular transport through a surfactant-covered interface. The green recursive function method has been employed to consider the chain conformation effect. The reference ideal gas method has been developed, extending it from molecular DFT to polymer DFT, with a universal form to calculate thermodynamic properties such as the grand potential and free energy. We have demonstrated the accuracy of the theory by comparing it to available simulations. Furthermore, we have applied the theory to predict the free energy barrier and density profile of molecular transport through a surfactant-covered interface. The free energy profile provides reasonable predictions of the transition velocity, while the density profile gives insight into the microstructural information of the transport process, which is consistent with the available molecular simulations.

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Density functional theory of homopolymer mixtures confined in a slit

Cited by 31 publications

References 44 publications

Hybrid Density Functional Theory for Homopolymer Mixtures Confined in a Selective Nanoslit

Hybrid Density Functional Theory for Homopolymer Mixtures Confined in a Selective Nanoslit

A density functional theory for Yukawa chain fluids in a nanoslit

Development of 3D polymer DFT and its application to molecular transport through a surfactant‐covered interface

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