Hydrophobic Interaction Model for Upper and Lower Critical Solution Temperatures

  title={Hydrophobic Interaction Model for Upper and Lower Critical Solution Temperatures},
  author={Susanne Moelbert and Paolo De Los Rios},
Hydration of hydrophobic solutes in water is the cause of different phenomena, including the hydrophobic heat capacity anomaly, which are not yet fully understood. Because of its topicality, there has recently been growing interest in the mechanism of hydrophobic aggregation and in the physics on which it is based. In this study we use a simple yet powerful mixture model for water, an adapted two-state Muller−Lee−Graziano model, to describe the energy levels of water molecules as a function of… 
Solvent-induced micelle formation in a hydrophobic interaction model.
It is demonstrated that the essential features of micelle formation are primarily solvent-induced, and are explained within a model which focuses only on the alteration of water structure in the vicinity of the hydrophobic surface regions of amphiphiles in solution.
Heat capacity effects associated with the hydrophobic hydration and interaction of simple solutes: a detailed structural and energetical analysis based on molecular dynamics simulations.
  • D. Paschek
  • Chemistry
    The Journal of chemical physics
  • 2004
Differences between the two models with respect to the heat capacity in the xenon-xenon contact state are attributed to the different water model bulk heat capacities, and to theDifferent spatial extension of the structure effect introduced by the hydrophobic particles.
Chaotropic effect and preferential binding in a hydrophobic interaction model
Chaotropic substances such as urea and guanidinium chloride, which tend to increase the solubility of hydrophobic particles in aqueous solutions, are used frequently to destabilize aggregations of
Spherically Symmetric Solvent is Sufficient to Explain the LCST Mechanism in Polymer Solutions
The mechanism of the lower critical solution temperature (LCST) in thermoresponsive polymer solutions has been studied by means of a coarse-grained single polymer chain simulation and a theoretical
Simple model of membrane proteins including solvent.
A numerical simulation of a simple two-dimensional model, similar to the one proposed by Noro and Frenkel, but one that includes the role of the solvent, is reported, showing that such a model can yield systems with liquid-liquid phase separation curves that have both upper and lower critical points, as well as closed loop phase diagrams, as is the case with the corresponding three- dimensional model.
Cation-Induced Hydration Effects Cause Lower Critical Solution Temperature Behavior in Protein Solutions.
A lower critical solution temperature (LCST) phase behavior of aqueous solutions of a globular protein induced by multivalent metal ions around physiological temperatures is reported.
Role of solvent for globular proteins in solution.
An exact mapping of the phase diagram of this model without solvent to the model that includes the solute-solvent contribution of the solvent free energy to the free energy of globular proteins in solution is obtained.
Hydrophobic hydration of poly-N-isopropyl acrylamide: a matter of the mean energetic state of water
Experimental evidence is shown that the aggregation and collapse of an amphiphilic polymer, poly-N-isopropyl acrylamide (PNiPAM), in aqueous solutions containing small amounts of alcohol finds that the thermodynamic characteristics defining the phase transitions of PNiPAM evolve relative to the solvent composition at which the excess mixing enthalpy of the water/alcohol mixtures becomes minimal.
Role of solvent in protein phase behavior: Influence of temperature dependent potential.
The findings of this study suggest that a simple model with a reasonable physical basis can capture the general phase behavior of some proteins or biopolymers.


Solubility and Solubilization in Aqueous Media
This book aims to provide the reader with a working knowledge of the various means of controlling the solubility or dissolution rate of a drug or other solute in an aqueous medium. The book begins
Water and Aqueous Solutions: Introduction to a Molecular Theory
1. Introduction and Prerequisites.- 1.1. Introduction.- 1.2. Notation.- 1.3. Classical Statistical Mechanics.- 1.4. Connections between Statistical Mechanics and Thermodynamics.- 1.4.1. T, V, N