Probing solvation decay length in order to characterize hydrophobicity-induced bead-bead attractive interactions in polymer chains.
In this paper, we quantitatively demonstrate that exponentially decaying attractive potentials can effectively mimic strong hydrophobic interactions between monomer units of a polymer chain dissolved in aqueous solvent. Classical approaches to modeling hydrophobic solvation interactions are based on invariant attractive length scales. However, we demonstrate here that the solvation interaction decay length may need to be posed as a function of the relative separation distances and the sizes of the interacting species (or beads or monomers) to replicate the necessary physical interactions. As an illustrative example, we derive a universal scaling relationship for a given solute-solvent combination between the solvation decay length, the bead radius, and the distance between the interacting beads. With our formalism, the hydrophobic component of the net attractive interaction between monomer units can be synergistically accounted for within the unified framework of a simple exponentially decaying potential law, where the characteristic decay length incorporates the distinctive and critical physical features of the underlying interaction. The present formalism, even in a mesoscopic computational framework, is capable of incorporating the essential physics of the appropriate solute-size dependence and solvent-interaction dependence in the hydrophobic force estimation, without explicitly resolving the underlying molecular level details.
Department of Mechanical Engineering, Indian Institute of Technology, Kharagpur 721302, India.
Siddhartha
S
Das
Suman
S
Chakraborty
D003198:Computer Simulation; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D011108:Polymers / Q000737:chemistry*; D015203:Reproducibility of Results; D012997:Solvents / Q000737:chemistry; D014867:Water / Q000737:chemistry
D011108:Polymers; D012997:Solvents; D014867:Water