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Enthalpy-entropy contributions to the potential of mean force of nanoscopic hydrophobic solutes

Article Abstract:

A study was conducted to investigate the detailed thermodynamics of nanoscopically large hydrophobic solute plates modeled as graphene sheets in explicit water. The enthalpic contribution due to changes in water-water interactions arising from solvent reorganization around the solute molecules is shown to have major contribution in the solvent induced enthalpy change.

Solution (Chemistry), Solutions (Chemistry)

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Dynamics of water trapped between hydrophobic solutes

Article Abstract:

The effect of two large hydrophobic solutes on the dynamical behavior of water between two solutes is investigated. The dynamics are considered at normal temperature and pressure at three intersolute distances corresponding to the three solvent separated minima in the free energy profile between the solutes with attractions.

Science & research, Research, Hydration (Chemistry)

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Molecular dynamics study of the interface between water and 2-nitrophenyl octyl ether

Article Abstract:

The interface between water and 2-nitrophenyl octyl ether (NPOE) is studied by using molecular dynamics simulations. The presence of an alkyl chain in NPOE has introduced an added degree of hydrophobicity and the interfacial NPOE molecules are less organized than nitrobenzene and show a distinct dynamic response.

Ethers, Ethers (Class of compounds), Mechanical properties

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