THEORETICAL STUDIES ON TRI-n-BUTYL PHOSPHATE: MD SIMULATIONSIN VACUO, IN WATER, IN CHLOROFORM, AND AT A WATER / CHLOROFORM INTERFACE
| Autor: | L. Troxler, J.-F. Dozol, P. Beudaert, Georges Wipff, V. Lamare |
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| Rok vydání: | 1998 |
| Předmět: | |
| Zdroj: | Solvent Extraction and Ion Exchange. 16:597-618 |
| ISSN: | 1532-2262 0736-6299 |
| DOI: | 10.1080/07366299808934542 |
| Popis: | We report Molecular Dynamics studies on TBP, representative of neutral organophosphorous ligands used in metal ion extraction experiments. First, the conformation of the TBP monomer is analyzed as a function of its environment (in the gas phase, in pure water or pure chloroform phases, and at a water/chloroform interface). Then the structure and stability of (TBP)n clusters are studied (n = 2 and 10), and shown to be markedly dependent on the environment. For instance, the dimer (n = 2), unstable in a dry organic phase, remains bound in the gas phase or in chloroform via two bridging water molecules. In an aqueous phase, another type of the dimer is found, stabilized by hydrophobic interactions between butyl chains. The (TBP)10 aggregate behaves differently in pure water and in pure chloroform solutions. The simulations of (TBP)1 and (TBP)10 at the water/chloroform interface demonstrate the strong adsorption and orientational preference of TBP at the interface, related to its amphiphilic nature. ... |
| Databáze: | OpenAIRE |
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