Hydration and dynamics of a tetramethylammonium ion in water: a computer simulation study
Article Abstract:
Molecular dynamics experiments were performed to investigate the structure of one single tetramethylammonium (TMA) ion in water. The dynamical properties of the ion and its hydration shell molecules were examined. The TMA was analyzed as an ionic model in studying the hydrophobic behavior in water solutions. The orientation of the hydration shell molecules was nearly tangent to the ion. Lower self-diffusion coefficients were observed in the hydration shell molecules. However, TMA ions do not interfere with the low-frequency water power spectra.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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Classical and quantum mechanical studies of crystalline ammonium dinitramide
Article Abstract:
The structural properties of crystalline ammonium dinitramide (ADN) were investigated via plane-wave ab initio calculations based on density functional theory and the pseudopotential method. Reliable geometrical parameters of the ADN crystal and the main structural features of its DN and NH4 ions were obtained. Results also showed that the DN ion has inequivalent N-N and N-P bond distances and that the nitro groups are twisted from the N1-N2-N3 plane.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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Molecular dynamics simulation of the hydration of the alanine dipeptide
Article Abstract:
A study was conducted to analyze an alanine dipeptide molecule in aqueous solution using molecular dynamics computer simulations. The structural and dynamical characteristics of the hydration water molecules were computed separately for solvent molecules surrounding different atoms or atomic groups. Results indicated differences between the properties of water around the polar and nonpolar atomic groups.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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