Molecular dynamics simulation of a water nano-droplet on graphene oxide surface at high temperature: Evaporation or spreading?

Zahedi, Hojat; Foroutan, Masumeh

doi:10.1016/j.apsusc.2018.06.046

Cited by 20 publications

(5 citation statements)

References 42 publications

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“…Among the aforementioned simulation works, only Dutta et al 32 studied the wettability of graphite by extrapolating the Θ−1/r graph at various temperatures. The linear dependence of the CA on temperature that they reported is not, however, in agreement with the experimental data of Friedman et al 35 In fact, with the exception of two papers, 32,38 very little research has been done to investigate temperature dependence of the wetting states of nanodroplets on graphitic surfaces.…”

Section: Introductionmentioning

confidence: 69%

Wetting and Drying Transitions of Water Nanodroplets on Suspended Graphene Bilayers

et al. 2020

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Room-temperature wettability of a single graphene sheet has long been a controversial subject. To gain a better understanding of the problem, temperature dependence of the contact angle (CA) of water nanodroplets with the surface of suspended graphene bilayers was investigated by extensive molecular dynamics (MD) simulations. We also estimated the macroscopic CA Θ M and its dependence on temperature. Four popular Lennard-Jones (LJ) energy parameters ϵ CO for water oxygen−carbon pair interactions, corresponding to Θ M = 23 ± 2, 64 ± 4, 87 ± 3, and 127 ± 2°at 300 K, were utilized in the MD simulations in order to cover a broad range of possible roomtemperature wettability. The MD simulations indicate that for the first three cases with Θ M < 90°, a wetting transition occurs at both nano-and macroscales at a characteristic temperature T w below the water critical temperature T c . The general trends of the dependence of Θ M on the temperature T and the estimate of T w for the third case (Θ M = 87 ± 3°) are in good agreement with the experimental data for water on highly oriented pyrolytic graphite surface. In the case of Θ M = 127°, water nanodroplets detach from the surface at a temperature T d < T c , signaling a drying transition. The extrapolated values of Θ provide evidence for the drying transition at the macroscale as well. This is in contrast to three-dimensional materials for which the drying transition is believed to occur either for ϵ CO = 0 or if weak water−surface interactions are truncated at short distances. The robustness of the results for both drying and wetting transitions is demonstrated by increasing the LJ cutoff radius r c up to the values that further truncation of the potential produces negligible error. In addition, the occurrence of wetting or drying transition at the macroscale was also studied by MD simulation in a slab-like system, for which the macroscopic CA was estimated by calculating it for a thin but long water droplet that is almost free of the line tension effect.

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Section: Introductionmentioning

confidence: 69%

Wetting and Drying Transitions of Water Nanodroplets on Suspended Graphene Bilayers

et al. 2020

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“…65 The contribution of non-bonded van der Waals interactions is calculated using the Lennard-Jones potentials, with a cutoff of 10 Å. 66 All particle-mesh Ewald (PME) calculations are carried out with a 1.0 nm cutoff for direct space nonbonded calculations, a grid spacing of 0.3 nm, and sixth-order B-spline interpolation. 67 The simulations are performed in the canonical ensemble.…”

Section: Methodsmentioning

confidence: 99%

Modulation of DNA conformation in electrolytic nanodroplets

2022

Phys. Chem. Chem. Phys.

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“…Current documents in terms of this issue can be generally categorized into three types, including MD simulations, laboratory experiments, and analytical models. From the microscopic viewpoint, surface–molecule interactions at the nanoscale are the inherent cause altering its flow behavior compared with that in the bulk state. , As a result, to pursue the precision, MD simulation is identified as the most suitable approach, and simulation results are generated from intermolecular interactions calculated by the classic Newton mechanics principles. − However, quite lengthy computation times and expensive costs on the calculation resources are limitations of MD methods. More importantly, once the application scenario varies, a completely new simulation system is required to be constructed, which is a waste of time and becomes unfavorable.…”

Section: Introductionmentioning

confidence: 99%

Comprehensive Model for Oil Transport Behavior in Nanopores: Interactions between Oil and Pore Surface

Lei

Lai

Sun

et al. 2020

Ind. Eng. Chem. Res.

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A clear knowledge of fluid flow at the nanoscale will greatly contribute to recovery of unconventional oil/gas reservoirs. The distinction of nanoconfined fluid flow behavior with that of the bulk phase stems from strong fluid–surface interactions, which favor the emergence of slip phenomenon as well as spatial variation of viscosity and further affects transport capacity. However, elaboration of the above essential relationship remains challenging nowadays. Oil possesses a complex molecular structure and therefore leads to fruitful technical content regarding oil–surface interplay, posing a huge resistance to gaining a good understanding. Furthermore, the physical properties of tight oil reservoirs exhibit a wide variation range, including rock wettability, pore dimensions, and temperature, and their influences on oil transport are fascinating for in-depth investigation. The aim of this research is to establish a physics fully coupled model for nanoconfined oil transport behavior, which is capable of quantifying the contribution of each influential factor. The excellent agreement against the collected data from published literature claims the reliability of the proposed model. Results indicate the following: (i) A wide pore size can effectively suppress the nanoscale-induced influence on the oil flow behavior, including slip boundary and spatial viscosity variation features. (ii) The velocity distribution characteristic exhibits a plug-like shape as a result of a relatively large slip length by tuning surface wettability. (iii) Slip length shows a negative correlation with increasing temperature, and the feasibility of thermal recovery for tight oil reservoirs is not beneficial compared with that applied in conventional heavy oil reservoirs.

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Molecular dynamics simulation of a water nano-droplet on graphene oxide surface at high temperature: Evaporation or spreading?

Cited by 20 publications

References 42 publications

Wetting and Drying Transitions of Water Nanodroplets on Suspended Graphene Bilayers

Wetting and Drying Transitions of Water Nanodroplets on Suspended Graphene Bilayers

Modulation of DNA conformation in electrolytic nanodroplets

Comprehensive Model for Oil Transport Behavior in Nanopores: Interactions between Oil and Pore Surface

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