Related Experiment Video
Updated: Aug 13, 2026
Preparation of Metal-Organic Framework-Gelatin Hydrogels Through Coacervation
Published on: July 31, 2026
Incorporating a hydrophobic solid into a coarse grain liquid framework: graphite in an aqueous amphiphilic
Steven O Nielsen1, Goundla Srinivas, Michael L Klein
1Center for Molecular Modeling, Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, USA. snielsen@cmm.upenn.edu
Abstract:
A method is presented for incorporating a solid into a coarse grain liquid model. From the fully atomistic solid-liquid site-site description the solid is replaced by an implicit potential. The liquid particles are then coarse grained by appealing to statistical mechanics and probability theory. The dimensionality problem which arises is overcome with an approximate treatment and a force field is derived for graphite interacting with an existing coarse grain liquid model. Water is considered separately by using the experimentally observed contact angle between a water droplet and a graphite surface. Finally, the solid is restored to an explicit representation to allow for different geometries.
More Related Videos
Related Concept Videos
03:00Solubility
A solution is a homogeneous mixture composed of a solvent, the major component, and a solute, the minor component. The physical state of a solution—solid, liquid, or gas—is typically the same as that of the solvent. Solute concentrations are often described with qualitative terms such as dilute (of relatively low concentration) and concentrated (of relatively high concentration).
In a solution, the solute particles (molecules, atoms, and/or ions)...
02:05Entropy and Solvation
01:01Acid Halides to Carboxylic Acids: Hydrolysis
As shown below, the mechanism involves a nucleophilic attack by water at the carbonyl carbon to form a tetrahedral intermediate. This is followed by the reformation of the carbon–oxygen π bond along with the departure of a halide ion. A final proton transfer step yields carboxylic acid...