20.500.12556/RUL-147839 Tuning TiO$_2$ suspension stability with poly($\alpha$-alkyl carboxylic acids) via side chain length and chain stereochemistry Effects of hydrophobicity and stereochemistry of poly($\alpha$-alkyl carboxylic acids) on the properties of TiO$_2$ suspensions were studied with experimental and in silico methods. Zeta potential measurements show that the addition of the more hydrophilic poly(acrylic acid) (PAA) to TiO$_2$ suspensions shifts the isoelectric point of the nanoparticles towards lower pH the most, followed by poly(methacrylic acid) (PMA) and poly(ethacrylic) acid (PEA). Stereochemistry has a less pronounced effect on suspension stability, except at low pH, where isotactic PMA (iPMA) is not soluble in water. Dynamic light scattering measurements show that the aggregate size of the nanoparticles correlates well with their zeta potential and the aggregates are largest at the isoelectric point of the nanoparticles. Molecular dynamics (MD) and Monte Carlo (MC) computer simulations were used to study the interaction of polyacids with the surface of nanoparticles. MD simulations show that PAA forms the largest amount of hydrogen bonds with TiO$_2$, followed by PMA. PEA forms very low numbers of hydrogen bonds with the nanoparticle surface. MC simulations were used to study the effect of pK$_a$ of COOH groups of polyacids on their adsorption on TiO$_2$. It was found that even small differences in pK$_a$ between the polyacids have a strong effect. titanium dioxide nanoparticles poly(alkyl acrylic acid) suspension stability zeta potential dynamic light scattering computer simulations nanodelci titanovega dioksida poli(alkil arilna kislina) stabilnost suspenzij zeta potencial dinamično sipanje svetlobe računalniške simulacije true false true Angleški jezik Slovenski jezik Članek v reviji 2023-07-13 13:29:04 2023-07-13 13:29:06 2024-02-06 11:50:28 0000-00-00 00:00:00 2023 0 0 11 str. Vol. 386, art. 122464 15 Sep. 2023 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 544.778.3 0167-7322 10.1016/j.molliq.2023.122464 158559491 1-s2.0-S0167732223012680-main.pdf 1-s2.0-S0167732223012680-main.pdf 1 CF67CCB3BEC616799FB6849C2CF9B71E f3c8e6d44cb8a0a64d9ea5c13e6a59e88e6d13a03e1a85935ace9935297d2fc1 56deaaeb-2171-11ee-a314-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=171664 https://www.sciencedirect.com/science/article/pii/S0167732223012680 1 0982551f-2170-11ee-a314-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=171663 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0