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We propose a novel solid-fluid coupling method to capture the subtle hydrophobic and hydrophilic interactions between liquid, solid, and air at their multi-phase junctions. The key component of our approach is a Lagrangian model that tackles the coupling, evolution, and equilibrium of dynamic contact lines evolving on the interface between surface-tension fluid and deformable objects. This contact-line model captures an ensemble of small-scale geometric and physical processes, including dynamic waterfront tracking, local momentum transfer and force balance, and interfacial tension calculation. On top of this contact-line model, we further developed a mesh-based level set method to evolve the three-phase T-junction on a deformable solid surface. Our dynamic contact-line model, in conjunction with its monolithic coupling system, unifies the simulation of various hydrophobic and hydrophilic solid-fluid-interaction phenomena and enables a broad range of challenging small-scale elastocapillary phenomena that were previously difficult or impractical to solve, such as the elastocapillary origami and self-assembly, dynamic contact angles of drops, capillary adhesion, as well as wetting and splashing on vibrating surfaces.
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Different temperature- and pressure-effects on the water-mediated interactions between hydrophobic, hydrophilic, and hydrophobic–hydrophilic nanoscale surfaces
Water-mediated interactions (WMIs) are responsible for diverse processes in aqueous solutions, including protein folding and nanoparticle aggregation. WMI may be affected by changes in temperature and pressure, and hence, they can alter chemical/physical processes that occur in aqueous environments. Traditionally, attention has been focused on hydrophobic interactions while, in comparison, the role of hydrophilic and hybrid (hydrophobic–hydrophilic) interactions have been mostly overlooked. Here, we study the role of T and P on the WMI between nanoscale (i) hydrophobic–hydrophobic, (ii) hydrophilic–hydrophilic, and (iii) hydrophilic–hydrophobic pairs of (hydroxylated/non-hydroxylated) graphene-based surfaces. We find that hydrophobic, hydrophilic, and hybrid interactions are all sensitive to P. However, while hydrophobic interactions [case (i)] are considerably sensitive to T-variations, hydrophilic [case (ii)] and hybrid interactions [case (iii)] are practically T-independent. An analysis of the entropic and enthalpic contributions to the potential of mean force for cases (i)–(iii) is also presented. Our results are important in understanding T- and P-induced protein denaturation and the interactions of biomolecules in solution, including protein aggregation and phase separation processes. From the computational point of view, the results presented here are relevant in the design of implicit water models for the study of molecular and colloidal/nanoparticle systems at different thermodynamic conditions.
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- Award ID(s):
- 2112550
- PAR ID:
- 10430914
- Date Published:
- Journal Name:
- The Journal of Chemical Physics
- Volume:
- 157
- Issue:
- 6
- ISSN:
- 0021-9606
- Page Range / eLocation ID:
- 064701
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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- Free Publicly Accessible Full Text
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Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.1063/5.0097908
