Investigation of the effects of surface wettability and surface roughness on nanoscale boiling process using molecular dynamics simulation

Liu, Huaqiang; Deng, Wei; Ding, Peng; Zhao, Jiyun

doi:10.1016/j.nucengdes.2021.111400

Cited by 16 publications

(8 citation statements)

References 18 publications

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“…Table 2 lists the energy and length parameters obtained from Refs. [12,13], the Lorentz combination rule [14], and a modified version of the Berthelot rule proposed by Din and Michaelides [15]. In order to guarantee the calculation's precision and accelerate the simulations, the cut-off radius was adjusted at 9×10 -10 m. Moreover, to maintain the position of Cu atoms throughout the simulations, an individual spring force was applied to each atom; hence, the Cu atoms could vibrate around their initial lattice position.…”

Section: Simulation Methodsmentioning

confidence: 99%

Effect of closed-loop nanochannels on the onset of explosive boiling: a molecular dynamics simulation study

Fallahzadeh,

Bozzoli,

Cattani

2024

J. Phys.: Conf. Ser.

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As a primary boiling mode, explosive boiling has shown a promising future in many applications and received much research attention. The topology of the solid surface in contact with the liquid, particularly nanostructured surfaces, significantly affects the onset time of explosive boiling of a liquid nanofilm. Most studies investigated explosive boiling on non-closed-loop (parallel) nanochannel surfaces. Here, for the first time, explosive boiling in a closed-loop nanochannel was studied by the non-equilibrium molecular dynamics simulation method. Explosive boiling of liquid argon nanofilm on solid copper surfaces with different topologies, including an ideally smooth, a non-closed-loop, and a closed-loop nanochannel, was simulated. The results showed that, compared with the ideally smooth surface, the onset time of explosive boiling decreased for the non-closed-loop and closed-loop nanochannel surfaces. However, it turned out that compared to the non-closed-loop nanochannel, using the closed-loop nanochannel has an adverse effect on heat flux and the onset time of explosive boiling.

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Section: Simulation Methodsmentioning

confidence: 99%

Effect of closed-loop nanochannels on the onset of explosive boiling: a molecular dynamics simulation study

Fallahzadeh,

Bozzoli,

Cattani

2024

J. Phys.: Conf. Ser.

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“…It can deal with organic and inorganic molecular systems, effectively solve the covalent bond model, ion model and metal model, and simulate various small and large molecules, including organic molecules, gaseous molecules and inorganic molecules. Since the COMPASS force field has been shown to accurately predict the interaction between organic and inorganic substances, it is used to describe the interaction between atoms with the potential energy function as follows (Cornell et al, 1995; Jones, 1924; Li, 2021; Liu et al, 2021):

E_{total} goodbreak= \sum_{bond} E_{b} ((), b) goodbreak+ \sum_{angle} E_{θ} ((), θ) goodbreak+ \sum_{dihedral} E_{ϕ} ((), ϕ) goodbreak+ \sum_{cross} E ((),,, b, θ, ϕ) goodbreak+ \sum_{out - of - plane} E_{χ} ((), χ) goodbreak+ E_{ele} goodbreak+ E_{vdw},

where

\sum_{bond} E_{b} (b)

\sum_{angle} E_{θ} (θ)

\sum_{dihedral} E_{ϕ} (ϕ)

\sum_{cross} E (b, θ, ϕ)

and

\sum_{out - of - plane} E_{χ} (χ)

are bonding interactions representing the bond length, bond angle, dihedral angle, cross term and off‐plane potential function, respectively; b , θ , 𝜙 and χ are the bond length, bond angle, dihedral angle and off‐plane vibration angle, respectively; and E ele and E vdw represent the nonbond electrostatic interaction and the nonbond van der Waals force interaction, respectively, as shown in the following Equations () and ():

E_{ele} = \sum_{i > j} \frac{q_{i} q_{j}}{r_{ij}},

…”

Section: Model and Methodsmentioning

confidence: 99%

Section: Simulation Principlementioning

confidence: 99%

Molecular dynamics simulation of the surface wettability of typical minerals in shale

et al. 2023

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Nanoscale pores are an important storage space in shale petroleum reservoirs. Mineral surface wettability significantly affects the adsorption ability of a fluid, and it is of great significance for the efficient development of shale petroleum. Within a nanoscale pore, however, we cannot measure the contact angle through a conventional measuring method, so we used a molecular dynamics (MD) simulation method. A nanoscale ‘oil–water–rock’ wettability model was used to study the wettability of reservoir minerals with micropores. In this study, by means of MD simulation, the wettability models of different minerals (calcite, quartz and illite) and different liquid hydrocarbons (n‐hexane, toluene and acetic acid) were established, and then the temperature and pressure were changed to study the influence of mineral type, liquid hydrocarbon type, temperature and pressure on wettability. The results show that calcite has the strongest wettability of water in n‐hexane, followed by illite and quartz, and toluene has the strongest wettability of water on the surface of calcite minerals, followed by n‐hexane and acetic acid. In the temperature range of 313–378 K, the higher the temperature, the stronger the water wettability. In the pressure range of 5–20 MPa, the higher the pressure, the water wettability is stronger. By comparing the MD simulation results with the previous experimental results, similar wetting characteristics were obtained, which verified the reliability of the simulation results. This MD simulation method provides a new idea for the study of shale mineral wettability, which is of great significance for shale petroleum exploration.

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“…In the present work, according to the results in Ref. [16], only the moderate hydrophilic (α = 0.14) was considered. It is essential to point out that the word hydrophilicity refers to the wettability phenomena that occur when the liquid is water.…”

Section: Model Development 221 Force Field and Parametersmentioning

confidence: 99%

Effect of Cross Nanowall Surface on the Onset Time of Explosive Boiling: A Molecular Dynamics Study

Fallahzadeh,

Bozzoli,

Cattani

et al. 2024

Energies

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Explosive boiling is a fast-phase transition from an ultra-thin liquid film to vapor under an extremely high heat flux, which typically has been studied using the molecular dynamics simulation (MDS) method. The present MDS study investigated the explosive boiling of a liquid argon nanofilm over different solid copper surfaces with different nanowall patterns, including parallel and cross nanowalls. For each surface, atomic motion trajectories, the number of liquid and vapor argon atoms, heat flux, and, mainly, the onset time of explosive boiling were investigated. The simulation results indicated that explosive boiling occurs earlier on parallel and cross nanowall surfaces than on an ideally smooth surface, regardless of the topology and configuration of the nanowalls. Moreover, the results revealed that by using the cross nanowall surfaces, the onset time of explosive boiling decreased by 0.7–4% compared to the parallel nanowall surfaces. In addition, it was found that the onset time of explosive boiling strongly depends on the potential energy barrier and the movement space between nanowalls for both parallel and cross nanowall surfaces. Furthermore, the simulation findings showed that even though increasing the height of cross nanowalls increases the heat flux and temperature of the fluid argon domain, it does not necessarily result in a shorter onset time for explosive boiling. These findings demonstrate the capability of cross nanowall surfaces for explosive boiling, thereby being utilized in future surface design for thermal management applications.

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Investigation of the effects of surface wettability and surface roughness on nanoscale boiling process using molecular dynamics simulation

Cited by 16 publications

References 18 publications

Effect of closed-loop nanochannels on the onset of explosive boiling: a molecular dynamics simulation study

Effect of closed-loop nanochannels on the onset of explosive boiling: a molecular dynamics simulation study

Molecular dynamics simulation of the surface wettability of typical minerals in shale

Effect of Cross Nanowall Surface on the Onset Time of Explosive Boiling: A Molecular Dynamics Study

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