Simulasi Dinamika Molekuler Ligan Disekunderbutil ditiofosfat (DSBDTP) Untuk Ekstraksi Logam Tanah Jarang

Abstract

Rare earth elements (LTJ) are important materials in various high-tech applications, so they have strategic significance due to their high cost. Separation and purification of rare earth metals are very difficult to do because rare earth metals have similar properties to one another. Including the selection of the best extractant through computational chemistry, one of which is the solvent extraction method using complexing ligands. Disecunderbutyl dithiophosphate (DSBDTP) ligand has many advantages when used as an extractant in extraction. Disecunderbutyl dithiophosphate (DSBDTP) ligands form complexes with some elements from the lanthanide group so that DSBDTP ligands can be chosen as extractants. The purpose of this study was to determine the separation by extraction of LTJ (Eu dan Tb) using the DSBDTP ligand to obtain predicted KD values through molecular dynamics simulations. The ligand design was initiated by modeling the DTBDTP ligand with LTJ (Eu dan Tb) and three water, then simulated with an explicit solvent for 100 ns. The simulation results show the LTJ complex (Eu dan Tb) with DSBDTP ligand and three waters. The simulation results show that the LTJ complex (Eu dan Tb) with the DSBDTP ligand is still unstable, as seen from the high value of fluctuations in the bond length between the LTJ central atom (Eu dan Tb) and the DSTBDTP ligand so that its distribution in the aqueous phase and organic phase cannot be observed because it does not formation of a stable complex.