Molecular Thermodynamic Models for Fluids of Chain-Like Molecules, Applications in Phase Equilibria and Micro-Phase Separation in Bulk and at Interface

Liu, Honglai; Hu, Ying; Chen, Xueqian; Xiao, Xingqing; Huang, Yongmin

doi:10.1016/b978-0-12-380985-8.00004-x

Cited by 2 publications

(3 citation statements)

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“…For general reviews of (co)polymer modeling and simulation, see Refs. [436,825,885,[892][893][894][895][896][897][898][899][900][901][902]. A fairly complete overview over the literature on polymer DDFT is given in Table 2.…”

Section: Polymersmentioning

confidence: 99%

“…DDFT is a useful tool for modeling heterogeneous nucleation [1027]. Effects that can be analyzed in DDFT include the difference between rapid and slow heating [1027], freezing/melting in interfacial systems [901], crystallization with multiple seeds and grain boundary formation [197], nucleation and growth of ice crystals [207], formation of protein clusters [416,417], influence of confinement obstacles on nucleation [187], and self-assembly of nanoparticles [189]. Moreover, crystallization on patterned surfaces has been studied, where the interplay between crystal and substrate structures leads to "compatibility waves" [196].…”

Section: Nucleation and Solidificationmentioning

confidence: 99%

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Classical dynamical density functional theory: from fundamentals to applications

Vrugt

Löwen

Wittkowski

2020

Advances in Physics

181

220

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Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern statistical mechanics. It is an extension of the highly successful method of classical density functional theory (DFT) to nonequilibrium systems. Originally developed for the treatment of simple and complex fluids, DDFT is now applied in fields as diverse as hydrodynamics, materials science, chemistry, biology, and plasma physics. In this review, we give a broad overview over classical DDFT. We explain its theoretical foundations and the ways in which it can be derived. The relations between the different forms of deterministic and stochastic DDFT as well as between DDFT and related theories, such as quantum-mechanical time-dependent DFT, mode coupling theory, and phase field crystal models, are clarified. Moreover, we discuss the wide spectrum of extensions of DDFT, which covers methods with additional order parameters (like extended DDFT), exact approaches (like power functional theory), and systems with more complex dynamics (like active matter). Finally, the large variety of applications, ranging from fluid mechanics and polymer physics to solidification, pattern formation, biophysics, and electrochemistry, is presented.

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Section: Polymersmentioning

confidence: 99%

Section: Nucleation and Solidificationmentioning

confidence: 99%

Classical dynamical density functional theory: from fundamentals to applications

Vrugt

Löwen

Wittkowski

2020

Advances in Physics

181

220

View full text Add to dashboard Cite

show abstract

“…Phase equilibrium is a critical thermodynamic aspect and forms the theoretical basis for calculating the thermodynamic properties of multi-component systems. Precisely describing the phase equilibrium behavior and thermodynamic properties of polymer solutions is of great significance when studying the physical or chemical processes involved in polymer systems [9]. Several methods are available to determine the solution-phase equilibrium of polymer-solvent compositions in specific systems, such as reverse gas chromatography, piezoelectric sorption apparatus and static pressure method, among others.…”

Section: Introductionmentioning

confidence: 99%

Droplet Evaporation Process of a Fluorobenzene + n-Octane + Polystyrene Mixture

Wang

Zhou

2023

Molecules

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The vapor–liquid equilibrium of the fluorobenzene–polystyrene binary polymer solution at 303.15 K was measured using a static pressure device. The vapor–liquid equilibrium of the fluorobenzene–n-octane–polystyrene ternary solution in a partial concentration range under normal pressure was determined using an improved Othmer equilibrium still, in which the octane concentration was low. Three activity coefficient models, poly-NRTL, UNIQUAC, and M-UNIQUAC-LBY, were utilized to correlate the experimental data of binary and ternary solutions, and the component activities of the fluorobenzene–n-octane–polystyrene solution at 303.15 K were predicted. A mathematical model based on the Stefan flow was developed to simulate the evaporation process of composite spherical droplets. The activity predicted by the activity coefficient model was used for numerical simulations, and compared with simulations using the activity following Raoult’s law. The comparative analysis revealed that simulations based on Raoult’s law and activity coefficient models yielded similar results when the mass fraction of fluorobenzene exceeded 0.6. However, in the later stages of evaporation, the calculations based on Raoult’s law predicted a 10% shorter drying time for fluorobenzene. The activity coefficient models provided a better approximation and exhibited similar droplet diameter shrinking behaviors to the actual evaporation process.

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Molecular Thermodynamic Models for Fluids of Chain-Like Molecules, Applications in Phase Equilibria and Micro-Phase Separation in Bulk and at Interface

Cited by 2 publications

References 161 publications

Classical dynamical density functional theory: from fundamentals to applications

Classical dynamical density functional theory: from fundamentals to applications

Droplet Evaporation Process of a Fluorobenzene + n-Octane + Polystyrene Mixture

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