Mit Simulationen Nanokristallen und ‐kompositen auf der Spur

Abstract

Molekulardynamiksimulationen geben Aufschlüsse über die elementaren Schritte der Keimbildung und des Kristallwachstums. Langfristig soll dies der Steuerung von Keimbildungs‐ und Wachstumsprozessen dienen und neue Perspektiven zum Design nanokristalliner Systeme eröffnen.

A first-principles based force-field for Li+ and OH− in ethanolic solution

“…4 A requisite to this are reliable interaction models, force-fields, allowing for the dynamic simulation of model systems comprising thousands to millions of molecules to mimic nucleation from solution, crystal-solvent interfaces, or even dispersed nanoparticle solutions. 5 While there are well-established force-fields for aqueous solutions, their transfer to alcoholic solution leads to uncontrolled inaccuracies, and as we show here, sometimes even qualitatively wrong results. In what follows, we focus on Li + and OH − ions in ethanolic solution, a widely used agent in nanoparticle syntheses.…”

“…Simulations with single ions show that the coordination of lithium is also tetrahedral but with shorter Li-O distances. However, the hydroxide, despite the multipole contribution, is found as quasioctahedral [OH(EtOH) 5 ]…”