Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Hydration of Linear Alkanes is Governed by the Small Length-Scale Hydrophobic Effect

Journal Article · · Journal of Chemical Theory and Computation
 [1];  [1]
  1. Department of Chemical and Biomolecular Engineering, Ohio University, Athens, Ohio 45701, United States

Not provided.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC05-00OR22725
OSTI ID:
1981886
Journal Information:
Journal of Chemical Theory and Computation, Vol. 18, Issue 6; ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (49)

Hydrophobic Effects on a Molecular Scale journal November 1998
Motifs for molecular recognition exploiting hydrophobic enclosure in protein–ligand binding journal January 2007
Disintegration of Surfactant Micelles at Metal–Water Interfaces Promotes Their Strong Adsorption journal February 2020
Free energy profiles of adsorption of surfactant micelles at metal-water interfaces journal June 2020
Adsorption and Self-Assembly of Surfactants on Metal–Water Interfaces journal November 2017
Determination of Equilibrium Adsorbed Morphologies of Surfactants at Metal-Water Interfaces Using a Modified Umbrella Sampling-Based Methodology journal March 2022
Determining Critical Micelle Concentration of Organic Corrosion Inhibitors and its Effectiveness in Corrosion Mitigation journal November 2020
Direct Observation of Adsorption Morphologies of Cationic Surfactants at the Gold Metal–Liquid Interface journal November 2020
Hydrophobicity of proteins and nanostructured solutes is governed by topographical and chemical context journal November 2017
Hydrophobicity at Small and Large Length Scales journal June 1999
An information theory model of hydrophobic interactions. journal August 1996
Origin of Entropy Convergence in Hydrophobic Hydration and Protein Folding journal December 1996
Hydrophobicity of Proteins and Interfaces: Insights from Density Fluctuations journal July 2011
Hydrophobic hydration from small to large lengthscales: Understanding and manipulating the crossover journal June 2005
Bubble bursting as an aerosol generation mechanism during an oil spill in the deep-sea environment: molecular dynamics simulations of oil alkanes and dispersants in atmospheric air/salt water interfaces journal January 2014
Mutual Solubilities of Water and Alkanes journal April 2003
Adsorption of polycyclic aromatic hydrocarbons at the air–water interface: Molecular dynamics simulations and experimental atmospheric observations journal January 2006
Solubility and Molecular Conformations of n -Alkane Chains in Water
  • Ferguson, Andrew L.; Debenedetti, Pablo G.; Panagiotopoulos, Athanassios Z.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 18 https://doi.org/10.1021/jp811229q
journal April 2009
Enthalpy−Entropy and Cavity Decomposition of Alkane Hydration Free Energies:  Numerical Results and Implications for Theories of Hydrophobic Solvation journal July 2000
Effects of geometry and chemistry on hydrophobic solvation journal September 2014
Extended scaled particle theory for dilute solutions of arbitrary shaped solutes. An application to solvation free energies of hydrocarbons journal May 1993
Solvation thermodynamics of nonionic solutes journal August 1984
Quantitative Description of the Hydrophobic Effect:  the Enthalpic Contribution journal April 2006
Adsorption of n-alkane vapors on water journal February 1992
Alkane Adsorption at the Water−Vapor Interface journal July 2003
Soaps and Detergents journal January 2003
Probing the adsorption/desorption of amphiphilic polymers at the air–water interface during large interfacial deformations journal January 2019
Adsorption of proteins at the aqueous solution/alkane interface: Co-adsorption of protein and alkane journal August 2015
Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling journal February 1977
Development and testing of a general amber force field journal January 2004
The missing term in effective pair potentials journal November 1987
Biomolecular simulations of membranes: Physical properties from different force fields journal March 2008
Attach-Pull-Release Calculations of Ligand Binding and Conformational Changes on the First BRD4 Bromodomain journal May 2017
Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K journal November 2001
Fluctuations of Water near Extended Hydrophobic and Hydrophilic Surfaces journal February 2010
Molecular dynamics investigation on n-alkane-air/water interfaces journal May 2020
Diffusion of some Hydrocarbons in Air: a Regularity in the Diffusion Coefficients of a Homologous Series journal January 1972
Theory and Experiment of Binary Diffusion Coefficient of n -Alkanes in Dilute Gases journal October 2016
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
Using collective variables to drive molecular dynamics simulations journal December 2013
THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method journal October 1992
Extracting hydrophobic free energies from experimental data: relationship to protein folding and theoretical models journal October 1991
Comment on ‘‘Determination of the chemical potential of polymeric systems from Monte Carlo simulations’’ journal June 1992
Molecular Thermodynamics of Hydrophobic Hydration journal September 1997
Hydrophobic hydration of small apolar molecules and extended surfaces: A molecular model journal January 1995
Structural Order of Water Molecules around Hydrophobic Solutes: Length-Scale Dependence and Solute–Solvent Coupling journal June 2015
Interfaces and the driving force of hydrophobic assembly journal September 2005
Instantaneous Liquid Interfaces journal February 2010
Surface tension of the most popular models of water by using the test-area simulation method journal April 2007