Component dynamics in polyvinylpyrrolidone concentrated aqueous solutions

Component dynamics in polyvinylpyrrolidone concentrated aqueous solutions.

(2)H-nuclear magnetic resonance (NMR) and neutron scattering (NS) on isotopically labelled samples have been combined to investigate the structure and dynamics of polyvinylpyrrolidone (PVP) aqueous solutions (4 water molecules/monomeric unit). Neutron diffraction evidences the nanosegregation of polymer main-chains and water molecules leading to the presence of water clusters. NMR reveals the s...

Rotational dynamics of thiocyanate ions in highly concentrated aqueous solutions.

The thiocyanate (SCN(-)) anion is known as one of the best denaturants, which is also capable of breaking the hydrogen-bond network of water and destabilizing native structures of proteins. Despite prolonged efforts to understand the underlying mechanism of such Hofmeister effects, detailed dynamics of the ions in a highly concentrated solution have not been fully elucidated yet. Here, we used ...

Molecular Dynamics simulations of concentrated aqueous electrolyte solutions

Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical conductivity and transport numbers of electrolytes containing monovalent (KCl), divalent (MgCl2), a mixture of both (KCl + MgCl2), and trivalent (LaCl3) cations ha...

Multicomponent Concentrated Aqueous Electrolyte Solutions

Accurate description of calcium solvation in concentrated aqueous solutions.

Calcium is one of the biologically most important ions; however, its accurate description by classical molecular dynamics simulations is complicated by strong electrostatic and polarization interactions with surroundings due to its divalent nature. Here, we explore the recently suggested approach for effectively accounting for polarization effects via ionic charge rescaling and develop a new an...