Defense Date


Document Type


Degree Name

Doctor of Philosophy



First Advisor

Neda Ojaghlou


The adhesion at solid/liquid interface plays a fundamental role in diverse fields and helps explain the structure and physical properties of interfaces, at the atomic scale, for example in catalysis, crystal growth, lubrication, electrochemistry, colloidal system, and in many biological reactions. Unraveling the atomic structure at the solid/liquid interface is, therefore, one of the major challenges facing the surface science today to understand the physical processes in the phenomena such as surface coating, self-cleaning, and oil recovery applications. In this thesis, a variety of theory/computational methods in statistical physics and statistical mechanics are used to improve understanding of water adhesion at solid/liquid interfaces. In here, we addressed two separated, but interconnected problems:

First, we consider water adhesion on fiber/surface, responsible for the emergence of droplet residue upon droplet detachment. In this project, we study the mechanism of water droplet detachment and retention of residual water on smooth hydrophilic fibers and surfaces using nonequilibrium molecular dynamics simulations. We investigate how the applied force affects the breakup of a droplet and how the minimal detaching force per unit mass decreases with droplet size. We extract scaling relations that allow extrapolation of our findings to larger length scales that are not directly accessible by molecular models. We find that the volume of the residue on a fiber varies nonmonotonically with the detaching force, reaching the maximal size at an intermediate force and associated detachment time. The strength of this force decreases with the size of the drop, while the maximal residue increases with the droplet volume, V, sub-linearly, in proportion to the V2/3.

Second, we address the adhesion on conducting graphene. We improved the graphene model by incorporating the conductivity of graphene sheet using the fluctuating charge technique of Constant Potential Molecular Dynamics (CPMD). We evaluated the wettability by measuring the contact angle of cylindrical water drops on a conducting graphene sheet. We found that the CA of a water droplet on a graphene sheet supported by water is lower than in the absence of water under graphene. Our calculations reveal effective attractions between partial charges of equal sign across the conducting graphene sheet. Attractive correlations are attributed to the formation of the highly localized image charges on carbon atoms between the partially charged sites of water molecules on both sides of graphene. By performing additional computations with nonpolar diiodomethane, we confirm that graphene transmits both polar and dispersive interactions. These findings are important in applications including sensors, fuel cell membranes, water filtration, and graphene-based electrode material to enhance the supercapacitor performance. A challenge for future work concerns dynamic polarization response of wetted graphene at alternating (AC) field condition.


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