Coarse-Grained Simulation of the Adsorption of Water on Au(111) Surfaces Using a Modified Stillinger–Weber Potential

Ripani, Giorgio; Flachmüller, Alexander; Peter, Christine; Palleschi, Antonio

doi:10.1021/acsomega.0c04071

Cited by 3 publications

(4 citation statements)

References 22 publications

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“…The dewetting transition under such a condition would become more difficult. Using a multibody potential, such as the Stillinger–Weter potential, the absorption of water molecules can be studied. , Further works can be devoted to studying the combined effects of gaseous pressure and adsorption of water molecules on the dewetting transition.…”

Section: Resultsmentioning

confidence: 99%

Effects of Nanodroplet Sizes on Wettability, Electrowetting Transition, and Spontaneous Dewetting Transition on Nanopillar-Arrayed Surfaces

Wang

Zhang

et al. 2021

Langmuir

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In this study, the wetting and dewetting behaviors of water nanodroplets containing various molecule numbers on nanopillar-arrayed surfaces in the presence or absence of an external electric field are investigated via molecular dynamics (MD) simulations, aiming to examine whether there is a scale effect. The results show that, in the absence of an electric field, nanodroplets on coexisting Cassie/Wenzel surfaces may be in the Cassie or the Wenzel state depending on their initial states, and apparent contact angles of the Cassie or Wenzel nanodroplets increase monotonously with increasing the droplet size. Energy analysis shows that on the same coexisting Cassie/Wenzel surface, when an electric field is imposed, a small nanodroplet possesses a lower energy barrier separating the Cassie state from the Wenzel state. Therefore, the small nanodroplet is easier to collapse into the Wenzel state. Moreover, the spontaneous Wenzel-to-Cassie dewetting transition is not observed for the nanodroplets after the removal of the electric field because the Wenzel state is a globally stable energetic state. With the same pillar geometry, both the wetting transition and the dewetting transition are significantly modified for liquids with higher intrinsic contact angles. The energy barrier of the wetting transition increases for both the large and small nanodroplets, meaning that the Cassie state becomes more robust. The energy curve shows that the Wenzel state of the large nanodroplet has higher energy so that the droplet can return to the Cassie state when removing the electric field. Intriguingly, although the small Wenzel nanodroplet has lower energy in the presence of the electric field, the dewetting transition still occurs. The increased solid−liquid interfacial tension when removing the electric field is responsible for this abnormal result. The wetting and dewetting transitions follow different energy pathways, leading to a hysteresis energy loop. There exists a critical water molecule number separating the unstable/stable Wenzel configurations, above which the Cassie state is energetically favorable and the dewetting transition can occur spontaneously after removing the electric field.

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Section: Resultsmentioning

confidence: 99%

Effects of Nanodroplet Sizes on Wettability, Electrowetting Transition, and Spontaneous Dewetting Transition on Nanopillar-Arrayed Surfaces

Wang

Zhang

et al. 2021

Langmuir

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“…With this strategy, we are able to create a way to control the stability of the gyroid mesophase, and choose models to evaluate the influence of the mesophase on the nucleation pathway. Our parameterization is inspired by the development of a coarse-grained model of CaCO 3 by Peter and co-workers. , We call the new models TS-Z λ, where λ is the weight of the three-body term.…”

Section: Model and Methodsmentioning

confidence: 99%

“…Our parameterization is inspired by the development of a coarsegrained model of CaCO 3 by Peter and co-workers. 57,58 We call the new models TS-Z λ, where λ is the weight of the threebody term.…”

Section: Model and Methodsmentioning

confidence: 99%

Unstable and Metastable Mesophases Can Assist in the Nucleation of Porous Crystals

et al. 2022

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Porous crystalsincluding zeolites, metal–organic frameworks, and clathratesare widely used as catalysts and molecular sieves and in energy applications. These materials are synthesized from solution through an intermediate amorphous phase. However, the structural gap between the amorphous and porous crystal phases can lead to large nucleation barriers and difficulties in the control of crystal polymorphs. Previous reports indicate that porous mesophases can facilitate the amorphous to porous crystal transformation, directing the crystallization toward specific crystal structures. To date, it is not known how mesophase stability and synthesis temperature impact the facilitation. Here, we use molecular simulations and nucleation theory to investigate the crystallization of a zeolite in a family of models with tunable mesophase stability. We find that the nucleation mechanism evolves from non-classical to classical as the mesophase stability approaches that of the crystal. The simulations reveal that even an unstable mesophase can facilitate porous crystal nucleation through the formation of a transient fluctuation within which the crystal is originated. We conclude that tapping into the medium-range order of mesophases that have ordered pores without crystalline tiling is promising to increase the crystallization rates of porous crystals while directing the synthesis toward specific polymorphs.

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“…one might conclude that the directed nature of the hydrogen bonds is probably not be the most important contribution to the particle structure. If one wanted to model specific FGs more accurately, one could improve the respective CG parameter set by switching to multibody potentials for the FG-mW interaction to reproduce the local water structure around the FGs [33,43].…”

Section: Comparison To All-atom Simulationsmentioning

confidence: 99%

Coarse grained simulation of the aggregation and structure control of polyethylene nanocrystals

Flachmüller

Mecking

Peter

2021

J. Phys.: Condens. Matter

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Polyethylene (PE) telechelics with carboxylate functional groups at both ends have been shown to assemble into hexagonal nanocrystal platelets with a height defined by their chain length in basic CsOH-solution. In this coarse grained (CG) simulation study we show how properties of the functional groups alter the aggregation and crystallization behavior of those telechelics. Systematic variation of the parameters of the CG model showed that important factors which control nanoparticle stability and structure are the PE chain length and the hydrophilicity and the steric demand of the head groups. To characterize the aggregation process we analyzed the number and size of the obtained aggregates as well as intramolecular order and intermolecular alignment of the polymer chains. By comparison of CG and atomistic simulation data, it could be shown that atomistic simulations representing different chemical systems can be emulated with specific, different CG parameter sets. Thus, the results from the (generic) CG simulation models can be used to explain the effect of different head groups and different counterions on the aggregation of PE telechelics and the order of the obtained nanocrystals.

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Coarse-Grained Simulation of the Adsorption of Water on Au(111) Surfaces Using a Modified Stillinger–Weber Potential

Cited by 3 publications

References 22 publications

Effects of Nanodroplet Sizes on Wettability, Electrowetting Transition, and Spontaneous Dewetting Transition on Nanopillar-Arrayed Surfaces

Effects of Nanodroplet Sizes on Wettability, Electrowetting Transition, and Spontaneous Dewetting Transition on Nanopillar-Arrayed Surfaces

Unstable and Metastable Mesophases Can Assist in the Nucleation of Porous Crystals

Coarse grained simulation of the aggregation and structure control of polyethylene nanocrystals

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