Modeling Hydrophobic Interactions

[Raazi]

Hi,

I am trying to design or find a simulator for hydrophobic/hydrophilic interactions which can be used in tandem with a multi-objective optimization framework such as Jmetal or etc... I am having trouble determining a generalized approach for modeling the contact angle from younge's equation for contact angle:

I am at a loss for how these interfacial energies might be modeled as I have very little prior knowledge of physical chemistry or material science. My aim is to design an open source simulator similar to this (https://sites.google.com/site/hydroenglish/) one where the materials, liquid, texture of the surface can be changed. If anyone can guide me towards some resources or knowledge bases which help explain the calculations used to simulate the interfacial energies shown in the equation above (without using experimental approaches) I would appreciate it a lot.

Cheers

 

[Achy47]

,
As a scientist with expertise in physical chemistry and material science, I am happy to assist you in your search for a simulator for hydrophobic/hydrophilic interactions. I understand your goal of designing an open source simulator that allows for changing the materials, liquid, and surface texture. This is a complex task, and I commend your efforts in tackling it.

To begin with, let's first define hydrophobic and hydrophilic interactions. Hydrophobic interactions refer to the tendency of nonpolar molecules to aggregate in water, while hydrophilic interactions refer to the tendency of polar molecules to interact with water molecules. The contact angle, as described in Young's equation, is a measure of the balance between these two types of interactions at the interface between a liquid and a solid surface.

To simulate these interactions, a common approach is to use molecular dynamics (MD) simulations. MD simulations involve the use of computer algorithms to model the motion and interactions of atoms and molecules in a system. In your case, the system would consist of the liquid, solid surface, and any other relevant molecules.

To begin with, you would need to define the parameters of your system, such as the size and shape of the liquid droplet, the type of solid surface, and the types and concentrations of molecules present. You would also need to assign force fields to each molecule, which describe the potential energy between molecules and determine their behavior in the simulation.

Next, you would need to simulate the interactions between the molecules using the chosen force fields and calculate the resulting contact angle. This would involve solving Young's equation, which takes into account the interfacial tensions between the liquid, solid, and air, as well as the contact angle.

There are several resources available that can help you understand the calculations used in MD simulations and how to simulate interfacial energies. Some helpful resources include textbooks on molecular simulations, online tutorials, and research papers on MD simulations of hydrophobic/hydrophilic systems.

I hope this information helps guide you in your quest to design a simulator for hydrophobic/hydrophilic interactions. Good luck with your project!