Efficient tuning of potential parameters for liquid–solid interactions

Isaiev, Mykola; Burian, Sergii; Bulavin, L. A.; Gradeck, Michel; Lemoine, Fabrice; Termentzidis, Konstantinos

doi:10.1080/08927022.2015.1105372

Cited by 35 publications

(32 citation statements)

References 27 publications

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“…With the use of a linear dependence (Equation (1)), they estimated the line tension and they defined several parameters of the interaction between water molecules and silicon atoms with the use of the experimental wetting angles of macrosize droplet as input. Later on, it was shown in [2] that the simulation of a cylindrical droplet is more efficient than this of spherical droplets for the evaluation of the interaction parameters between a droplet and a substrate, since the curvature of the three-phase contact line is equal to zero [3] in http://arxiv.org/abs/1707.08844 the case of cylindrical droplets. Leroy et al [4] have shown recently that the evaluation of the forcefields parameterization using experimental wetting angles of droplet has limitations.…”

Section: Introductionmentioning

confidence: 99%

Gibbs Adsorption Impact on a Nanodroplet Shape: Modification of Young–Laplace Equation

et al. 2018

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We present an efficient technique for the evaluation of the Gibbs adsorption of a liquid on a solid substrate. The behavior of a water nanodroplet on a silicon surface is simulated with molecular dynamics. An external field with varying strength is applied on the system to tune the solid-liquid interfacial contact area. A linear dependence of droplet's volume as a function of the contact area is observed. We introduce a modified Young-Laplace equation to explain the influence of the Gibbs adsorption on the nanodroplet volume contraction. Fitting of the molecular dynamics results with the analytical approach allows us to evaluate the number of atoms per unit area adsorbed on the substrate, which quantifies the Gibbs adsorption. Thus, a threshold of a droplet size is obtained, for which the impact of the adsorption is crucial. For instance, a water droplet with 5 nm radius has 3% of its molecules adsorbed on silicon substrate, while for droplets less than 1 nm this amount is more than 10%. The presented results could be beneficial for the evaluation of the adsorption impact on the physical-chemical properties of nanohybrid systems with large surface-to-volume ration.

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Section: Introductionmentioning

confidence: 99%

Gibbs Adsorption Impact on a Nanodroplet Shape: Modification of Young–Laplace Equation

et al. 2018

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“…Indeed, according to a three component model of Yu and Choi [40], a nanofluid can be represented as a composition of nanoparticles, fluid and an interfacial layer surrounding the nanoparticles. This layer appears as a result of interfacial interaction between atoms of solid and fluid [41,42]. Being dependent on nanoparticle volume fraction, continuously increasing specific area of the interfacial layers is supposed to be responsible for the overall enhancing the thermal conductivity [18,22,43,44].…”

Section: Resultsmentioning

confidence: 99%

Thermal conductivity of nanofluids formed by carbon flurooxide mesoparticles

et al. 2019

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Mesoparticles with characteristic sizes larger than all known molecules and smaller than usual nanoparticles can easily penetrate inside living cells. Thus, they appear to be especially promising for cancer theranostic application. However, presence of mesoparticles can strongly perturb physico-chemical properties of the biological media in which they are incorporated, it is crucial to know a magnitude of such perturbations. For example, thermal properties of liquid solutions with dispersed mesoparticles are crucial for development of theranostic approaches based on photoacoustic effect. In this paper, thermal transport in nanofluids formed by carbon flurooxide (CFO) mesoparticles is reported. A significant non-linear enhancement of the thermal conductivity of the nanofluids (up to 85%, in comparison with initial basic liquids) depending on volume fraction of the dispersed CFO mesoparticles was found. It was revealed that the thermal conductivity rise can be explained by existence of interfacial layers between the mesoparticles and the hosting liquids.

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“…As in ref. [31] a small portion of the liquid region near the wall was excluded to remove any influence of the copper wall on the contact angle calculation. Once the profile was calculated, an algebraic circle fit was used to estimate the droplet boundary as well as its intersection with the horizontal substrate.…”

Section: Simulation Methodsmentioning

confidence: 99%

Molecular Dynamics Study of Contact Angle Effect on Maximum Critical Heat Flux in Nano-Patterned Pool Boiling

Diaz

Guo

2017

Proceeding of Second Thermal and Fluids Engineering Conference

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Molecular dynamics (MD) simulations were employed to investigate the effect of wettability (via contact angle variation) on nanoscale pool boiling heat transfer of a liquid argon thin film on a horizontal copper substrate topped with cubic nano-pillars. The liquid-solid potential was incrementally altered in order to vary the contact angle between hydrophilic (θ~63°) and super hydrophobic (θ~155°), and the resulting effect on heat transfer was observed. For each contact angle the superheat was gradually increased to initiate nucleate boiling and eventually pass the critical heat flux (CHF) into the film boiling regime. Results indicate that the maximum CHF is achieved on a somewhat hydrophobic substrate (θ~124°-132°). The data indicates that there is a quadratic relationship between CHF and contact angle, and an optimal contact angle exists that is neither super hydrophilic nor super hydrophobic. As the contact angle increases the superheat required to reach the CHF condition also increases.

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Efficient tuning of potential parameters for liquid–solid interactions

Cited by 35 publications

References 27 publications

Gibbs Adsorption Impact on a Nanodroplet Shape: Modification of Young–Laplace Equation

Gibbs Adsorption Impact on a Nanodroplet Shape: Modification of Young–Laplace Equation

Thermal conductivity of nanofluids formed by carbon flurooxide mesoparticles

Molecular Dynamics Study of Contact Angle Effect on Maximum Critical Heat Flux in Nano-Patterned Pool Boiling

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