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Theoretical study of ions at phase interfaces
Vrbka, Luboš ; Jungwirth, Pavel (advisor) ; Hof, Martin (referee) ; Ettrich, Rüdiger (referee)
1 ABSTRACT IN ENGIISři Abstract in English The present thesis consists of ten publicationsl-10 in international peer-reviewed journals with an extended introduction and a detailed discussion of the content of these papers. The work can be divided into three different topics, with ion behavior at interfaces being the common denominator. Namely, we focused on the following three issues: o lons at the ďr/water interface \\'e discuss the fact that certain inorganic ions can (contrary to the textbook knowl- edge) exhibit a propensity for the air/water interface. This is particularly true for large poiarizable anions, such as heavier halides, azide, or thiocyanate. Cations with aliphatic chains also show affinity to the surface, however, due to different reason - their hydrophobicity. The interplay between hydration and polarization forces in complex ionic mixtures is discussed in detail in this part of the thesis. o Ions at the ice/water interface Brine rejection from freezing salt solutions (e.g., sea water) is a very important natural phenomenon influencing the global climate. Molecular details of this process are established using molecular dynamics simulations. o lons at the protein/water interface We studied specific ion-protein interactions. First, we discuss the possible reasons behind the salt induced...
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