| Title: | Including solvent-mediated interactions into the Poisson-Boltzmann theory |
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| Authors: | ID Bohinc, Klemen (Author)
ID May, Sylvio (Mentor) More about this mentor... 
ID Brumen, Milan (Comentor) |
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| Files: |  DR_Bohinc_Klemen_2012.pdf (1,71 MB)
MD5: 241BE07CDC8EFA7794BBC6F87142671A
PID: 20.500.12556/dkum/7d0e9e81-fb10-44ec-a20d-47022318694d
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| Language: | English |
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| Work type: | Dissertation |
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| Typology: | 2.08 - Doctoral Dissertation |
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| Organization: | FNM - Faculty of Natural Sciences and Mathematics
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| Abstract: | Electrostatic interactions are omnipresent in colloidal and biological systems; for example they take place in aqueous solutions that contain mobile salt ions. Water plays a crucial role for the energetics of such systems. The ordering of water molecules changes the polarization and thus contributes to the electrostatic properties of the system. In particular, structural correlations between solvent molecules give rise to an inhomogeneous and non-local dielectric response that contributes to the energetics and the stability of biomacromolecules.
This work is concerned with including solvent structures into mean-field electrostatics. It consists of three related subjects.
In the first part we introduce a solvent model of interacting Langevin dipoles and incorporate that model into the Poisson-Boltzmann (PB) theory for an aqueous solution of monovalent ions in contact with a charged surface. The interplay between the electric double layer and the orientational ordering of solvent molecules determines the spatial decay of the solvent polarization. We showed that our model can result in a sign inversion of the electrostatic potential at a charged surface.
The second part applies the PB model for a solvent of interacting Langevin dipoles to a mixed anionic/zwitterionic lipid layer. In the model the headgroups have ability to polarize the water in the headgroup region. The result is a positive electrostatic potential everywhere in the system.
In the last part we introduce the Poisson-Helmholtz-Boltzmann theory, which adds to the electrostatic interaction potential between two ions an additional Yukawa potential. The latter accounts for solute-mediated ion-ion interactions. We demonstrate that these interactions can give rise to ion specific effects. One of the possible applications of the theory is related to the Hofmeister series. The presented analysis focuses on two systems. The first is the system of two charged surfaces embedded in a solution of only counterions, whereas the second system is one single charged surface in contact with a symmetric 1:1 electrolyte solution. |
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| Keywords: | Biomacromolecules, Solvent structure, Langevin dipoles, Electrostatics, Poisson and Helmholtz equations, Boundary-value problems, Yukawa potential |
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| Place of publishing: | [Maribor |
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| Publisher: | K. Bohinc] |
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| Year of publishing: | 2012 |
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| PID: | 20.500.12556/DKUM-37097 |
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| UDC: | 537.2:544.6.018.47(043.3) |
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| COBISS.SI-ID: | 262942464 |
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| NUK URN: | URN:SI:UM:DK:ETDUPEZD |
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| Publication date in DKUM: | 19.09.2012 |
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| Views: | 2737 |
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| Downloads: | 192 |
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| Metadata: |    |
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| Categories: | FNM
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