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- Boström, Mathias, et al.
(författare)
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Modifying the Poisson-Boltzmann Approach to Model Specific Ion Effects
- 2010
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Ingår i: Specific Ion Effects. - Singapore : World Scientific Publishing Co. Pte. Ltd.. - 9789814271578 ; , s. 293-309
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Bokkapitel (övrigt vetenskapligt/konstnärligt)abstract
- Specific ion effects are important in numerous fields of science and technology. They have been discussed for over 100 years, ever since the pioneering work done by Franz Hofmeister and his group in Prague. Over the last decades, hundreds of examples have been published and periodically explanations have been proposed. However, it is only recently that a profound understanding of the basic effects and their reasons could be achieved. Today, we are not far from a general explanation of specific ion effects. This book summarizes the main new ideas that have come up in the last ten years.In this book, the efforts of theoreticians are substantially supported by the experimental results stemming from new and exciting techniques. Both the new theoretical concepts and the experimental landmarks are collected and critically discussed by eminent scientists and well-known specialists in this field. Beyond the rigorous explanations, guidelines are given to non-specialists in order to help them understand the general rules governing specific ion effects in chemistry, biology, physics and engineering.
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| 2. |
- Lima, Eduardo R A, et al.
(författare)
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Ion-specific thermodynamical properties of aqueous proteins
- 2010
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Ingår i: ANAIS DA ACADEMIA BRASILEIRA DE CIENCIAS. - 0001-3765. ; 82:1, s. 109-126
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Tidskriftsartikel (refereegranskat)abstract
- Ion-specific interactions between two colloidal particles are calculated using a modified Poisson-Boltzmann (PB) equation and Monte Carlo (MC) simulations. PB equations present good results of ionic concentration profiles around a macroion, especially for salt solutions containing monovalent ions. These equations include not only electrostatic interactions, but also dispersion potentials originated from polarizabilities of ions and proteins. This enables us to predict ion-specific properties of colloidal systems. We compared results obtained from the modified PB equation with those from MC simulations and integral equations. Phase diagrams and osmotic second virial coefficients are also presented for different salt solutions at different pH and ionic strengths, in agreement with the experimental results observed Hofmeister effects. In order to include the water structure and hydration effect, we have used an effective interaction obtained from molecular dynamics of each ion and a hydrophobic surface combined with PB equation. The method has been proved to be efficient and suitable for describing phenomena where the water structure close to the interface plays an essential role. Important thermodynamic properties related to protein aggregation, essential in biotechnology and pharmaceutical industries, can be obtained from the method shown here.
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