Quantifying the thermodynamic consequences of cation (M2+, M+) accumulation and anion (X-) exclusion in mixed salt solutions of polyanionic DNA using Monte Carlo and Poisson-Boltzmann calculations of ion-polyion preferential interaction coefficients
Article Abstract:
A study was conducted to analyze the thermodynamic results of accumulation of divalent and/or univalent cations near polyionic double-stranded DNA and of exclusion of univalent co-ions. Ion-polyion preferential interaction coefficients were utilized to carry out the analysis. Results indicated Poisson-Boltzmann computations can be utilized as an alternative to more computationally demand using Monte carlo simulations as a basis for evaluating the salt-concentration dependences.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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Influence of water molecule on cation-pi interaction: Ab initio second order Moller-Plesset perturbation theory (MP2) calculations
Article Abstract:
The influence of introducing water molecules into a cation-pi complex on the interaction between the cation and the pi-system was investigated using the MP2/6-311++G** method to explore how a cation-pi complex changes in terms of its geometry and its binding strength during the hydration. The calculation on the methylammonium-benzene complex showed that introducing water molecules in the system weakens the cation-pi interaction.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Hofmeister salt effects on surface tension arise from partitioning of anions and cations between bulk water and the air-water interface
Article Abstract:
The newly developed surface-bulk partitioning model was applied to interpret the effects of individual Hofmeister cations and anions on the surface tension of water. The observations suggest that the thermodynamics of transferring cations and anions from the bulk to a surface are dominated by different interactions.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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