Theoretical study of wetting behavior of nanoparticles at fluid interfaces

Mi, Jianguo; He, Yongjin; Zhong, Chongli

doi:10.1002/aic.11694

Cited by 7 publications

(8 citation statements)

References 46 publications

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“…We chose the FMSA-SAFT model because it is more theoretically rigorous and applies to both homogeneous and inhomogeneous fluids. 16,17 For the mixture of water and phenol, the FMSA-SAFT model has the same number of parameters as the PC-SAFT model. Pure component data for regression were generated using the DIPPR database.…”

Section: Applications Of the Ea Methodsmentioning

confidence: 99%

Calculations of complex phase equilibrium by equal‐area method

et al. 2011

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The equal-area (EA) method is studied with respect to its applicability to a wide range of phase equilibrium scenarios for pure fluids and binary mixtures. The study covers vapor-liquid equilibrium (VLE), liquid-liquid equilibrium (LLE), solid-liquid equilibrium (SLE) and their crossover transitions. The thermodynamic models studied include equation of state, activity coefficient and solid solubility models and their combinations. The performance of the EA method for chain molecules, at very low temperature and nearby the critical point is also investigated. We conclude that the EA method is very reliable and efficient and has a number of advantages over the conventional method. Finally, we apply the EA method to the regression of the model parameters to demonstrate its attractive application.

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Section: Applications Of the Ea Methodsmentioning

confidence: 99%

Calculations of complex phase equilibrium by equal‐area method

et al. 2011

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“…The fluid-fluid potential for the Lennard-Jones/spline fluid u LJS ff (r,0) is mapped into the two Yukawa potential 47 for the convenience to be applied in our DFT model…”

Section: Model Potential For the Three-phase Systemmentioning

confidence: 99%

“…As a result, both the line tension and the contact angle can be estimated from eqn (24) and (25). Compared with our previous work, 47 the difference between the vapor-liquid interfacial energy with or without the effect of the nanoparticle (E vl À g vl S vl ) is included. Since the calculation of the line tension is very sensitive, the contribution of this energy term to the free energy of the line is important to improve the accuracy of the line tension evaluation.…”

Section: Interfacial Tensionmentioning

confidence: 99%

“…Since the calculation of the line tension is very sensitive, the contribution of this energy term to the free energy of the line is important to improve the accuracy of the line tension evaluation. The absolute energy is used instead of the differential form 47 to avoid the error introduced by the linear approximation of the line tension on particle radius.…”

Section: Interfacial Tensionmentioning

confidence: 99%

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Wetting behavior of spherical nanoparticles at a vapor–liquid interface: a density functional theory study

Zeng

Zhong

2011

Phys. Chem. Chem. Phys.

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The wetting behavior of spherical nanoparticles at a vapor-liquid interface is investigated by using density functional theory, and the line tension calculation method is modified by analyzing the total energy of the vapor-liquid-particle equilibrium. Compared with the direct measurement data from simulation, the results reveal that the thermodynamically consistent Young's equation for planar interfaces is still applicable for high curvature surfaces in predicting a wide range of contact angles. The effect of the line tension on the contact angle is further explored, showing that the contact angles given by the original and modified Young's equations are nearly the same within the region of 60° < θ < 120°. Whereas the effect is considerable when the contact angle deviates from the region. The wetting property of nanoparticles in terms of the fluid-particle interaction strength, particle size, and temperature is also discussed. It is found that, for a certain particle, a moderate fluid-particle interaction strength would keep the particle stable at the interface in a wide temperature range.

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“…Indekeu et al 29 discussed the contribution of the core structure to the line tension near a wetting transition. In our previous investigations, 30,31 the influence of line tension on the wetting behavior of spherical nanoparticles at a vapor-liquid interface was analyzed. These works show clearly that line tension is non-neglectable.…”

Section: Introductionmentioning

confidence: 99%

Line tension and contact angle of heterogeneous nucleation of binary fluids

Zhou

Zhang

et al. 2013

AIChE Journal

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Due to its complexity, line tension is usually neglected or indirectly estimated in studying heterogeneous nucleation. In this work, we try to provide a direct and quantitative description of it. Within a three-dimensional density functional framework, the total excess free energy and individual energies at different two-phase interfaces are calculated during the droplet or bubble nucleation in binary fluids, and the line tension and contact angle are determined simultaneously. Meanwhile, the contact angle can also be measured directly from the spatial configuration of droplet or bubble. Comparing the calculated and measured contact angles, one can see that a good agreement is achieved for bubble and droplet at solvophilic and solvophobic walls. It is shown that line tension provides a considerable modification of contact angle prediction that is of great importance in engineering applications. V C 2013 American Institute of Chemical Engineers AIChE J, 59: [4390][4391][4392][4393][4394][4395][4396][4397][4398] 2013

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Theoretical study of wetting behavior of nanoparticles at fluid interfaces

Cited by 7 publications

References 46 publications

Calculations of complex phase equilibrium by equal‐area method

Calculations of complex phase equilibrium by equal‐area method

Wetting behavior of spherical nanoparticles at a vapor–liquid interface: a density functional theory study

Line tension and contact angle of heterogeneous nucleation of binary fluids

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