Inhomogeneous Fluids

Hansen, Jean‐Pierre; McDonald, Ian R.

doi:10.1016/b978-0-12-387032-2.00006-4

Cited by 6 publications

(1 citation statement)

References 80 publications

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“…This interpretation allows us to use the classical density functional theory [64][65][66] (DFT) to investigate the connection between the external potential and the corresponding equilibrium density. Recently, Baptista et al [35] have shown that the grand potential Ω [λ] , as obtained from the Hamiltonian in Eq.…”

Section: Role Of External Potential and Density For H-adressmentioning

confidence: 99%

From adaptive resolution to molecular dynamics of open systems

et al. 2021

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We provide an overview of the Adaptive Resolution Simulation method (AdResS) based on discussing its basic principles and presenting its current numerical and theoretical developments. Examples of applications to systems of interest to soft matter, chemical physics, and condensed matter illustrate the method’s advantages and limitations in its practical use and thus settle the challenge for further future numerical and theoretical developments. Graphic abstract

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Section: Role Of External Potential and Density For H-adressmentioning

confidence: 99%

From adaptive resolution to molecular dynamics of open systems

et al. 2021

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Electrochemical Theory and Physics

Minton

2019

Lithium–Sulfur Batteries

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Temperature Dependence of Hydrotropy

Shimizu,

Matubayasi

2024

J. Phys. Chem. B

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The solubility of hydrophobic solutes increases dramatically with the temperature when hydrotropes are added to water. In this paper, the mechanism of this well-known observation will be explained via statistical thermodynamics through (i) enhanced enthalpy-hydrotrope number correlation locally (around the solute) that promotes the temperature dependence and (ii) hydrotrope selfassociation in the bulk solution that suppresses the temperature dependence. The contribution from (i), demonstrated to be dominant for urea as a hydrotrope, signifies the weakening of interaction energies around the solute (local) than in the bulk that accompanies incoming hydrotrope molecules. Thus, studying hydrotropic solubilization along the temperature and hydrotrope concentration provides complementary information on the local-bulk difference: the local accumulation of hydrotropes around the solute, driven by the enhanced local hydrotrope self-association, is also accompanied by the overall local weakening of energetic interactions, reflecting the fluctuational nature of hydrotrope association and the mediating role of water molecules.

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Inhomogeneous Fluids

Cited by 6 publications

References 80 publications

From adaptive resolution to molecular dynamics of open systems

From adaptive resolution to molecular dynamics of open systems

Electrochemical Theory and Physics

Temperature Dependence of Hydrotropy

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