Sökning: "Kirkwood-Buff theory"

Hittade 2 avhandlingar innehållade orden Kirkwood-Buff theory.

1. 1. Modeling of inorganic ions in aqueous solution

   Författare :Vidar Aspelin; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molekylsimulering; statistisk mekanik; termodynamik; oorganiska joner; vattenlösningar; Kirkwood-Buff-teori; beräkningar av fri energi; molecular simulation; statistical mechanics; thermodynamics; inorganic ions; aqueous solutions; Kirkwood-Buff theory; free energy calculations;

   Sammanfattning : Essentially all chemical processes and reactions occurring in the environment take place in the presence of ions. In water, ions set the conditions for how other dissolved particles interact. Ions are also directly involved in chemical reactions affecting the climate such as ozone depletion. LÄS MER

3. 2. Interactions in aqueous salt solutions : Atomistic modelling versus experiment

   Författare :Vidar Aspelin; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; statistisk mekanik; molekylär modellering; MD simuleringar; MC simuleringar; statistical mechanics; molecular simulation; MD simulations; MC simulations; Kirkwood-Buff theory; Hofmeister series;

   Sammanfattning : The research in this thesis investigates how atoms and molecules constituting aqueous salt solutions interact using computational approaches, namely Monte Carlo simulations and molecular dynamics simulations. In the first paper, an atomistic model was developed for aqueous solutions of sodium thiocyanate and potassium thiocyanate (NaSCN and KSCN). LÄS MER