Dry-Surface Simulation Method for the Determination of the Work of Adhesion of Solid–Liquid Interfaces

Leroy, Frédéric; Müller‐Plathe, Florian

doi:10.1021/acs.langmuir.5b01394

Cited by 64 publications

(75 citation statements)

References 57 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Following ref. 35, we study a family of surfaces composed of LJ atoms that vary in the strength of their interactions with water. The LJ atoms are placed on an FCC lattice with a spacing of 4.05 Å, and are restrained to their initial positions using harmonic springs with a spring constant of 1000 kJ/mol/nm 2 .…”

Section: Molecular Models and Simulation Detailsmentioning

confidence: 99%

Characterizing surface wetting and interfacial properties using enhanced sampling (SWIPES)

et al. 2019

View full text Add to dashboard Cite

We introduce an accurate and efficient method for characterizing surface wetting and interfacial properties, such as the contact angle made by a liquid droplet on a solid surface, and the vapor-liquid surface tension of a fluid. The method makes use of molecular simulations in conjunction with the indirect umbrella sampling technique to systematically wet the surface and estimate the corresponding free energy. To illustrate the method, we study the wetting of a family of Lennard-Jones surfaces by water. We estimate contact angles for surfaces with a wide range of attractions for water by using our method and also by using droplet shapes. Notably, as surface -water attractions are increased, our method is able to capture the transition from partial to complete wetting. Finally, the method is straightforward to implement and computationally efficient, providing accurate contact angle estimates in roughly 5 nanoseconds of simulation time. A. IntroductionWetting of solid surfaces by fluids is important in diverse disciplines, including but not limited to surface chemistry, materials characterization, oil and gas recovery 1-5 . In general, the wettability of a solid by a fluid is characterized by a wetting coefficient, k ≡ (γ SV − γ SL )/γ VL , where γ represents surface tension, and the subscripts correspond to the coexisting vapor (V), liquid (L) and solid (S) phases. The wetting coefficient is also related to the contact angle (θ ) that a liquid droplet (surrounded by its vapor) makes with a solid surface; according to Young's equation, cos θ = (γ SV − γ SL )/γ VL = k. Thus, the extent to which a fluid prefers to wet a solid, or the preference of the solid for the

show abstract

Section: Molecular Models and Simulation Detailsmentioning

confidence: 99%

Characterizing surface wetting and interfacial properties using enhanced sampling (SWIPES)

et al. 2019

View full text Add to dashboard Cite

show abstract

“…29 Alternatively, the solid-liquid work of adhesion, W SL , is a recommended interface property to validate force field parameters against the experimental data as it is shown to be independent of water models and can be calculated explicitly in MD with no dependence on γ LV and θ. 28,29 The work of adhesion is obtained explicitly using the dry-surface in MD simulations. 28 The work of adhesion is the work per unit area of the solid-liquid interface required to isolate the liquid droplet from the solid surface such that there is no interaction between the liquid and solid.…”

Section: Resultsmentioning

confidence: 99%

“…28,29 The work of adhesion is obtained explicitly using the dry-surface in MD simulations. 28 The work of adhesion is the work per unit area of the solid-liquid interface required to isolate the liquid droplet from the solid surface such that there is no interaction between the liquid and solid. In the dry-surface method, this is achieved by varying the interaction parameters (ε and q) from the actual interactive state (A) to a state (B) in which the interaction energy per unit area between the surface and liquid is insignificant relative to the work of adhesion.…”

Section: Resultsmentioning

confidence: 99%

“…The force field parameters are obtained from the potential energy surface and no fitting to experimental data is used in this step. Finally, the solid-liquid (MoS 2 sheet and water) work of adhesion, which is calculated by the dry-surface method 28,29 using the developed parameters, is compared with the work of adhesion values obtained from experimentally measured contact angles to validate the proposed force field parameters.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Molybdenum disulfide and water interaction parameters

Heiranian

Aluru

2017

The Journal of Chemical Physics

View full text Add to dashboard Cite

Understanding the interaction between water and molybdenum disulfide (MoS) is of crucial importance to investigate the physics of various applications involving MoS and water interfaces. An accurate force field is required to describe water and MoS interactions. In this work, water-MoS force field parameters are derived using the high-accuracy random phase approximation (RPA) method and validated by comparing to experiments. The parameters obtained from the RPA method result in water-MoS interface properties (solid-liquid work of adhesion) in good comparison to the experimental measurements. An accurate description of MoS-water interaction will facilitate the study of MoS in applications such as DNA sequencing, sea water desalination, and power generation.

show abstract

“…Further work should thus also include a comparison between wettability measured obtained at the nanoscale and experimental results on macroscopic scale. Such a comparison may be carried out for instance by the dry surface simulation approach [72].…”

Section: Discussionmentioning

confidence: 99%

Nanoscale Correlations of Ice Adhesion Strength and Water Contact Angle

Rønneberg

Xiao

et al. 2020

Coatings

View full text Add to dashboard Cite

Surfaces with low ice adhesion represent a promising strategy to achieve passive anti-icing performance. However, as a successful and robust low ice adhesion surface must be tested under realistic conditions at low temperatures and for several types of ice, the initial screening of potential low ice adhesion surfaces requires large resources. A theoretical relation between ice adhesion and water wettability in the form of water contact angle exists, but there is disagreement on whether this relation holds for experiments. In this study, we utilised molecular dynamics simulations to examine the fundamental relations between ice adhesion and water contact angle on an ideal graphene surface. The results show a significant correlation according to the theoretic predictions, indicating that the theoretical relation holds for the ice and water when discarding surface material deformations and other experimental factors. The reproduction of the thermodynamic theory at the nanoscale is important due to the gap between experimental observations and theoretical models. The results in this study represent a step forward towards understanding the fundamental mechanisms of water–solid and ice–solid interactions, and the relationship between them.

show abstract

Dry-Surface Simulation Method for the Determination of the Work of Adhesion of Solid–Liquid Interfaces

Cited by 64 publications

References 57 publications

Characterizing surface wetting and interfacial properties using enhanced sampling (SWIPES)

Characterizing surface wetting and interfacial properties using enhanced sampling (SWIPES)

Molybdenum disulfide and water interaction parameters

Nanoscale Correlations of Ice Adhesion Strength and Water Contact Angle

Contact Info

Product

Resources

About