0000000001024534
AUTHOR
A. Ylikantola
Molecular modeling studies of interactions between sodium polyacrylate polymer and calcite surface
Abstract The interactions between calcite pigment and sodium polyacrylate dispersing agent, widely used in papermaking as paper coating components, were investigated using classical force field and quantum chemical approaches. The objective was to understand interactions between the calcite surface and sodium polyacrylate polymer at 300 K using molecular dynamics simulations. A quantum mechanical ab initio Hartree–Fock method was also used to obtain detailed information about the sodium polyacrylate polymer structure. The effect of water molecules (moisture) on the interactions was also examined. Calculations showed that molecular weight, branching and the orientation of sodium polyacrylate…
Molecular modeling studies of interactions between styrene–butadiene latex and sodium polyacrylate polymer surface
Abstract The interaction between two important paper coating ingredients, sodium polyacrylate polymer dispersing agent and styrene–butadiene latex binder, was studied using classical force field and quantum chemical methods. The objective was to understand the adsorption of styrene–butadiene latex on the sodium polyacrylate polymer model surfaces at 300 K using molecular dynamics simulations. A quantum mechanical ab initio Hartree–Fock method was also used to obtain detailed information about the above interactions. In addition, the effect of moisture was investigated. Calculations showed that the conformation and orientation of styrene–butadiene latex, the number of carboxylate groups in t…