Systematic approach for wettability prediction using molecular dynamics simulations

Jarray, Ahmed; Wijshoff, Herman; Luiken, Jurriaan A.; Otter, Wouter K. den

doi:10.1039/d0sm00197j

Cited by 22 publications

(9 citation statements)

References 103 publications

(117 reference statements)

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“…and ϒl are the solid-air, solid-liquid, and liquid-air interfacial energies, respectively [20]. The wettability of the liquid can also be expressed by the surface tension ( ƴ ), also measured using static methods, among others, by measuring the force Fmax needed to detach a platinum-iridium alloy ring of known radius r from a tested liquid surface (Figure 1b, Du Noüy's method).…”

Section: ϒSl;mentioning

confidence: 99%

“…Under static conditions, the wettability of liquids is commonly described in terms of the wetting angle θ (Figure 1a) by Young's Equation (1), i.e., the lack of equilibrium cohesion forces between particles at the liquid-air interface. The components ϒ s, ϒsl; and ϒl are the solid-air, solid-liquid, and liquid-air interfacial energies, respectively [20]. The wettability of the liquid can also be expressed by the surface tension ( ƴ ), also measured using static methods, among others, by measuring the force Fmax needed to detach a platinum-iridium alloy ring of known radius r from a tested liquid surface (Figure 1b, Du Noüy's method).…”

Section: Introductionmentioning

confidence: 99%

“…l are the solid-air, solid-liquid, and liquid-air interfacial energies, respectively [20]. The wettability of the liquid can also be expressed by the surface tension ( erials 2021, 14, x FOR PEER REVIEW 2 of 14 without the need to disassemble it.…”

Section: Introductionmentioning

confidence: 99%

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Predictive Model for the Surface Tension Changes of Chemical Solutions Used in a Clean-in-Place System

et al. 2021

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The paper presents the results concerning the influence of concentration and storage time on the equilibrium surface tension of chemical solutions used in a clean-in place (CIP) system. Standard cleaning solutions (prepared under laboratory conditions) and industrial solutions (used in a CIP system in a brewery) were subjected to tests. Solutions from the brewery were collected after being regenerated and changes in equilibrium surface tension were studied during a three-month storage. In the statistical analysis of the solutions, standard deviations were determined in relation to the averages, and a Tukey’s multiple comparison test was performed to determine the effect of dependent variables on the surface tension of solutions. From the results, a nonlinear regression model was developed that provided a mathematical description of the kinetics of changes in the wetting properties of the solutions during their storage. A linear–logarithmic function was adopted to describe the regeneration. Numerical calculations were performed based on the nonlinear least squares method using the Gauss–Newton algorithm. The adequacy of the regression models with respect to the empirical data was verified by the coefficient of determination R and the standard error of estimation Se. The results showed that as the concentration of the substance in the cleaning solution increased, its wetting properties decreased. The same effect was observed with increased storage time as the greatest changes occurred during the first eight weeks. The study also showed that the use of substances to stabilize the cleaning solutions prevented deterioration of their wetting properties, regardless of the concentration of the active substance or storage time.

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Section: ϒSl;mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Predictive Model for the Surface Tension Changes of Chemical Solutions Used in a Clean-in-Place System

et al. 2021

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“…Moreover, ultrafast-timescale simulations down from fs to μs can be achieved using MD. MD simulations have widely been used in investigating the interfacial properties of composite materials (Faasen et al, 2020;Jarray et al, 2020). Patil et al (2020) conducted an MD investigation on the interfacial properties between flattened carbon-nanotube (CNT) and polyimides.…”

Section: Introductionmentioning

confidence: 99%

A Molecular Dynamics Simulation Study: The Inkjet Printing of Graphene Inks on Polyimide Substrates

Wang

Zhao

et al. 2021

Front. Mater.

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Inkjet printing-based 2D materials for flexible electronics have aroused much interest due to their highly low-cost customization and manufacturing resolution. However, there is a lack of investigation and essential understanding of the surface adhesion affected by the printing parameters at the atomic scale. Herein, we conducted a systematic molecular dynamics simulation investigating the inkjet printing of graphitic inks on polyimide substrates under various conditions. Simulations under different temperatures, inkjet velocities, and mechanical loadings such as pressure and deformation are performed. The results show that the best adhesion is achieved in the plasma-modified polyimide/graphene-oxide (mPI/GO) interfacial system (the interaction energy (Ein) between mPI and GO is ca. 1.2 times than with graphene). The adhesion strength decreases with increasing temperature, and higher inkjet velocities lead to both larger impact force as well as interfacial fluctuation, while the latter may result in greater interfacial instability. When loaded with pressure, the adhesion strength reaches a threshold without further improvement as continuing compacting of polymer slabs can hardly be achieved. The detachment of the interfaces was also explored and mPI/GO shows better resistance against delamination. Hopefully, our simulation study paves the way for future inkjet printing-based manufacturing of graphene-based flexible electronics.

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“…This increases the liquid temperature. This, in turn, affects the surface chemistry properties of water, i.e., surface tension and contact angle, which change with temperature [31][32][33][34]. Therefore, a suitable interrogator which targets the required detection wavelength range must be carefully chosen or implemented.…”

Section: Introductionmentioning

confidence: 99%

Evaluation of Viscosity Dependence of the Critical Meniscus Height with Optical Fiber Sensors

Binetti

Simpson

Alwis

2021

Sensors

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Conventional means of data extraction using optical fiber interrogators are not adequate for fast-paced detection of a target parameter. In this instance, the relationship between the critical meniscus heights (CMH) of several liquids to the extraction speed of a rod submerged in them, have been analyzed. A limitation of a previous interrogator used for the purpose had been light absorption by the liquid due to the used bandwidth of the readily-available light source, i.e., C-band. The newly proposed technique addresses this limitation by utilizing a broadband light source instead, with a Si-photodetector and an Arduino. In addition, the Arduino is capable of extracting data at a relatively faster rate with respect to the conventional optical interrogator. The use of a different operational wavelength (850 nm instead of 1550 nm) increased the r2 and the sensitivity of the sensor. The new setup can measure surface chemistry properties, with the advantage of being comparatively cheaper than the conventionally available interrogator units, thereby providing a suitable alternative to conventional measurement techniques of liquid surface properties, while reducing material waste, i.e., in terms of the required volume for detection of a target parameter, through the use of optical fiber.

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Systematic approach for wettability prediction using molecular dynamics simulations

Abstract: An efficient approach for fast screening of liquids in terms of their wetting properties.

Cited by 22 publications

References 103 publications

Predictive Model for the Surface Tension Changes of Chemical Solutions Used in a Clean-in-Place System

Predictive Model for the Surface Tension Changes of Chemical Solutions Used in a Clean-in-Place System

A Molecular Dynamics Simulation Study: The Inkjet Printing of Graphene Inks on Polyimide Substrates

Evaluation of Viscosity Dependence of the Critical Meniscus Height with Optical Fiber Sensors

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