Tuning nanostructured surfaces with hybrid wettability areas to enhance condensation

Gao, Shan; Liu, Wei; Liu, Zhichun

doi:10.1039/c8nr05772a

Cited by 55 publications

(43 citation statements)

References 51 publications

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“…If, however, the aim is the study of time-or temperature-dependent properties, such as lattice vibration modes (Rothchild et al, 2019), rotational and translational diffusion (Skarmoutsos et al, 2019), disorder (Hsieh & Yip, 1987), phase transitions (van de Streek et al, 2019) or crystal melting (Anand & Patey, 2018), the use of molecular dynamics (MD) is indispensable. MD allows the capture of structural and dynamical features of crystals (van de Streek et al, 2019; Larsen et al, 2017; Chan, 2015) and surfaces (Yu et al, 2019;Gao et al, 2019) far from equilibrium, coping with the very large number of collective variables in large ensembles of interacting molecules, which are not amenable to a full quantum chemical treatment. Yet, the ability of simulation to reproduce experimental observables depends on the accuracy of the force field.…”

Section: Introduction and Scopementioning

confidence: 99%

Molecular dynamics simulation of organic crystals: introducing the CLP-dyncry environment

Gavezzotti

Presti

2019

J Appl Cryst

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The CLP‐dyncry molecular dynamics (MD) program suite and force field environment is introduced and validated with its ad hoc features for the treatment of organic crystalline matter. The package, stemming from a preliminary implementation on organic liquids (Gavezzotti & Lo Presti, 2019), includes modules for the preliminary generation of molecular force field files from ab initio derived force constants, and for the preparation of crystalline simulation boxes from general crystallographic information, including Cambridge Structural Database CIFs. The intermolecular potential is the atom–atom Coulomb–London–Pauli force field, well tested as calibrated on sublimation enthalpies of organic crystals. These products are then submitted to a main MD module that drives the time integration and produces dynamic information in the form of coordinate and energy trajectories, which are in turn processed by several kinds of crystal‐oriented analytic modules. The whole setup is tested on a variety of bulk crystals of rigid, non‐rigid and hydrogen‐bonded compounds for the reproduction of radial distribution functions and of crystal‐specific collective orientational variables against X‐ray data. In a series of parallel tests, some advantages of a dedicated program as opposed to software more oriented to biomolecular simulation (Gromacs) are highlighted. The different and improved view of crystal packing that results from joining static structural information from X‐ray analysis with dynamic upgrades is also pointed out. The package is available for free distribution with I/O examples and Fortran source codes.

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Section: Introduction and Scopementioning

confidence: 99%

Molecular dynamics simulation of organic crystals: introducing the CLP-dyncry environment

Gavezzotti

Presti

2019

J Appl Cryst

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“…With the increase in nanopillar cross-sectional areas, high-temperature regions (red color in the figure) are reduced, accompanied by a smaller X* , which proves that nanopillars of larger cross-sectional areas accelerate the fluid condensation. Furthermore, the addition of nanopillars can change wetting states on the surface, which may further accelerate the condensation of Ar atoms. , Similar to fins of heat exchangers, nanopillars with the lower temperature can increase heat transfer areas to boost the condensation of the fluid. In addition, nanopillars can also interrupt and redevelop thermal boundary layers, which improve the heat transfer between walls and the fluid.…”

Section: Resultsmentioning

confidence: 99%

Flow Condensation Heat Transfer Characteristics of Nanochannels with Nanopillars: A Molecular Dynamics Study

Wang

Sun

Cheng³

2021

Langmuir

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Flow condensation in nanochannels is a high-efficiency method to deal with increasingly higher heat flux from micro/nanoelectronic devices. Here, we study the flow condensation heat transfer characteristics of nanochannels with different nanopillar crosssectional areas and heights using molecular dynamics simulation. Results show that two phases containing vapor in the middle of the channel and liquid near walls can be distinguished by obvious interfaces when the fluid is at a stable state. The condensation performance can be promoted by adding nanopillars. With the increase in nanopillar crosssectional areas or heights, the time that the fluid spends to reach stability will be put off, while the condensation performance enhances. Different from the small enhancement of nanopillar cross-sectional areas, the condensation heat transfer performance improves significantly at a higher nanopillar height, which increases the heat transfer rates by 11.6 and 35.8% when heights are 6a and 8a, respectively. The preeminent condensation heat transfer performance is ascribed to the fact that nanopillars with a higher height disturb the vapor−liquid interface and vapor region, which not only allows vapor atoms with strong Brownian motion to collide with nanopillar atoms directly but also increases deviations of vapor−liquid potential energy to facilitate condensation heat transfer in nanochannels.

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“…Both experimental and theoretical investigations revealed that the topography of the solid substrates shows influence on the wetting state and the contact angle of water droplets [24][25][43][44][45][46] . To w and pillar width w. As w < 71.4 Å (42.9 Å), the liquid CO2 droplet favors the Cassie state, while it adopts the Wenzel state as w ≥ 71.4Å (42.9 Å).…”

Section: Resultsmentioning

confidence: 99%

CO₂ wetting on pillar-nanostructured substrates

Snustad

Ervik

et al. 2020

Nanotechnology

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CO2 capture by dropwise CO2 condensation on cold solid surfaces is a promising technology.Understanding the role of nanoscale surface and topographical features on the CO2 droplet wetting characteristics is of importance for CO2 capture by this technology, but this remains unexplored yet.Here, using large-scale molecular dynamics (MD) simulations, the contact angle and wetting behaviors of CO2 droplets on pillar-structured Cu-like surfaces are for the first time investigated. Dynamic wetting simulations show that, by changing the strength of the solid-liquid attraction 2 CO Cu −  , smooth Cu-like surface offers a transition from CO2-philic to CO2-phobic. By periodically pillared roughening of the Cu-like surfaces, however, a higher contact angle and a smaller spreading exponent of liquid CO2 droplet are realized. Particularly, a critical crossover of CO2-philic to CO2-phobic can appear. The wetting of pillared surfaces by liquid CO2 droplet is non-uniformly proceeded. The liquid CO2 droplet is capable of exhibiting a transition from the Cassie state to the Wenzel state with increasing 2 CO Cu −  , increasing inter-pillar distance and increasing pillar width. The wetting morphologies of metastable Wenzel state of the CO2 droplet are very different from each other. The findings will inform the ongoing design of CO2-phobic solid surfaces for practical dropwise condensation-based CO2 capture applications.

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Tuning nanostructured surfaces with hybrid wettability areas to enhance condensation

Abstract: The condensation processes on various nanopillar surfaces, including the nucleation, growth and coalescence of nanodroplets are characterized through molecular dynamics simulation.

Cited by 55 publications

References 51 publications

Molecular dynamics simulation of organic crystals: introducing the CLP-dyncry environment

Molecular dynamics simulation of organic crystals: introducing the CLP-dyncry environment

Flow Condensation Heat Transfer Characteristics of Nanochannels with Nanopillars: A Molecular Dynamics Study

CO₂ wetting on pillar-nanostructured substrates

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Tuning nanostructured surfaces with hybrid wettability areas to enhance condensation

Abstract: The condensation processes on various nanopillar surfaces, including the nucleation, growth and coalescence of nanodroplets are characterized through molecular dynamics simulation.

Cited by 55 publications

References 51 publications

Molecular dynamics simulation of organic crystals: introducing the CLP-dyncry environment

Molecular dynamics simulation of organic crystals: introducing the CLP-dyncry environment

Flow Condensation Heat Transfer Characteristics of Nanochannels with Nanopillars: A Molecular Dynamics Study

CO2 wetting on pillar-nanostructured substrates

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Product

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CO₂ wetting on pillar-nanostructured substrates