Maciel Cleiton, Fileti Eudes E, Rivelino Roberto
Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, 09210-270 Santo André, SP, Brazil.
J Phys Chem B. 2009 May 21;113(20):7045-8. doi: 10.1021/jp902265a.
Diverse atomistic parameters of C60 have been developed and utilized to simulate fullerene solutions in biological environments. However, no thermodynamic assessment and validation of these parameters have been so far realized. Here, we employ extensive molecular dynamics simulations with the thermodynamic integration method in the isothermal-isobaric ensemble to investigate the transfer of a single fullerene C60 between different solvent environments using different potential models. A detailed analysis is performed on the structure and standard Gibbs free energy of transfer of C60 from benzene to ethanol. All of the interactions concerned in the transfer process are included via atomistic models. We notice that having only structural and dynamical properties is not decisive to validate reliable atomic parameters capable of describing a more realistic thermodynamic process. Thus, we employ the calculated free energy of transfer to validate more accurate atomic parameters for the solvation thermodynamics of fullerenes by direct comparison with the solubility experimental data.
已经开发并利用了C60的多种原子参数来模拟生物环境中的富勒烯溶液。然而，到目前为止，尚未对这些参数进行热力学评估和验证。在此，我们在等温等压系综中采用具有热力学积分方法的广泛分子动力学模拟，以使用不同的势模型研究单个富勒烯C60在不同溶剂环境之间的转移。对C60从苯转移到乙醇的结构和标准吉布斯自由能转移进行了详细分析。转移过程中涉及的所有相互作用都通过原子模型包括在内。我们注意到，仅具有结构和动力学性质对于验证能够描述更现实热力学过程的可靠原子参数并不具有决定性作用。因此，我们通过与溶解度实验数据直接比较，利用计算得到的转移自由能来验证用于富勒烯溶剂化热力学的更准确原子参数。
