Back to Search
Start Over
The application of the thermodynamic perturbation theory to study the hydrophobic hydration
- Publication Year :
- 2013
- Publisher :
- AIP Publishing LLC, 2013.
-
Abstract
- The thermodynamic perturbation theory was tested against newly obtained Monte Carlo computer simulations to describe the major features of the hydrophobic effect in a simple 3D-Mercedes-Benz water model: the temperature and hydrophobe size dependence on entropy, enthalpy, and free energy of transfer of a simple hydrophobic solute into water. An excellent agreement was obtained between the theoretical and simulation results. Further, the thermodynamic perturbation theory qualitatively correctly (with respect to the experimental data) describes the solvation thermodynamics under conditions where the simulation results are difficult to obtain with good enough accuracy, e.g., at high pressures.
- Subjects :
- Standard enthalpy of reaction
Quantitative Biology::Biomolecules
Chemistry
Monte Carlo method
Enthalpy
Solvation
General Physics and Astronomy
Thermodynamics
Water
Hydrophobic effect
Free energy perturbation
Entropy (classical thermodynamics)
Models, Chemical
Theoretical Methods and Algorithms
Water model
Computer Simulation
Physical and Theoretical Chemistry
Hydrophobic and Hydrophilic Interactions
Monte Carlo Method
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....de4017d14dee019e83ca9a95e2c1b412