Structure, dynamics, and electronic spectrum of N,N'-diethyl-p-nitroaniline at water interfaces. A molecular dynamics study

Article Abstract:

Research was conducted to examine the electronic spectrum and several aspects of the structure and dynamics of N,N'-diethyl-p-nitroaniline (DEPNA) at the water liquid/vapor interface and at the water/1,2-dichloroethane (DCE) interface using molecular dynamics computer simulations. The dynamics and structure of the neat water liquid/vapor interface and the water/DCE interface were also characterized. Less-than-accurate results improved significantly when polarizable model potentials were used.

Molecular structure, Solvents

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Hydrogen-bond structure and dynamics at the interface between water and carboxylic acid-functionalized self-assembled monolayers

Article Abstract:

Molecular dynamics computer simulations are used for studying hydrogen-bond structure and dynamics of the interface between water and carboxylic acid-functionalized self-assembled monolayers (CAFSAMs). The water-CAFSAM hydrogen bonds are long-lived and the internal CAFSAM chain-chain hydrogen bonds have shown no relaxation on the simulation time scale.

Hydrogen bonding, Hydrogen bonds, Carboxylic acids, Chemical properties

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Organic monolayers as mimics of liquid/liquid interfaces: molecular dynamics study of electronic spectra and solvent dynamics

Article Abstract:

A systematic study of spectroscopy and dynamics of a chromophore attached at the interface between water and a self-assembled organic monolayer is presented. The slow components of water dynamics at the normal liquid/liquid interface are missing at the water/self-assembled monolayer interface.

Spectra, Chromophores

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