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A molecular dynamics study of the evolution from the formation of the \({\text {C}}_{6}{\text {F}}_{6}\)–(\({\text {H}}_{2}{\text {O}})_{n}\) small aggregates to the \({\text {C}}_{6}{\text {F}}_{6}\) solvation

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Abstract

The interaction between hexafluorobenzene, \({\text {C}}_{6}{\text {F}}_{6}\), and \({\text {H}}_{2}\)O is investigated to construct a force field for molecular dynamics simulations. In order to construct the \({\text {C}}_{6}{\text {F}}_{6}\)–\({\text {H}}_{2}\)O intermolecular interaction function, the nonpermanent charge contributions, grouped in the so-called nonelectrostatic term and described using an improved Lennard-Jones model, are combined with the electrostatic energy calculated in agreement with the permanent electric quadrupole and dipole moments of \({\text {C}}_{6}{\text {F}}_{6}\) and \({\text {H}}_{2}\)O, respectively. Moreover, to test the potential energy function, BSSE-corrected energies at CCSD(T)/aug-cc-pVTZ level are calculated for three different approaches of \({\text {H}}_{2}{\text {O}}\)–\({\text {C}}_{6}{\text {F}}_{6}\). By using the constructed force field, the structure and energetics of some small aggregates [\({\text {C}}_{6}{\text {F}}_{6}\)–(\({\text {H}}_{2}{\text {O}})_{n}\) (\(n= 1{\text {--}}6\))], the formation of the first solvation shell [\({\text {C}}_{6}{\text {F}}_{6}\)–(\({\text {H}}_{2}{\text {O}})_{n}\) (\(n = 9{\text {--}}36\))] and the solvation of \({\text {C}}_{6}{\text {F}}_{6}\) by 400 molecules of \({\text {H}}_{2}\)O have been investigated. The \({\text {C}}_{6}{\text {F}}_{6}\)–(\({\text {H}}_{2}{\text {O}})_{n}\) (\(n= 1{\text {--}}6\)) small aggregates and the formation of the first solvation shell have been simulated using a microcanonical (NVE) ensemble of particles, while an isobaric–isothermal ensemble (NpT) has been used to investigate the solvation of \({\text {C}}_{6}{\text {F}}_{6}\). Moreover, in order to approximate the system formed by one \({\text {C}}_{6}{\text {F}}_{6}\) and 400 \({\text {H}}_{2}\)O molecules to a large (infinite) system, periodic boundary conditions have been imposed in the simulation of the solvation of \({\text {C}}_{6}{\text {F}}_{6}\).

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Acknowledgments

M. Albertí, A. Aguilar, F. Huarte-Larrañaga and J. M. Lucas acknowledge financial support from the Ministerio de Educación y Ciencia (Spain, Project CTQ2013-41307-P) and the Generalitat de Catalunya (2009SGR-17). Also thanks are due to the Center de Supercomputació de Catalunya CESCA-C4 and Fundació Catalana per a la Recerca for the allocated supercomputing time. A. Amat thanks FP7-NMP-2009 Project 246124 “SANS” for financial support. F. Pirani acknowledges financial support from the Italian Ministry of University and Research (MIUR) for PRIN Contracts.

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Authors and Affiliations

  1. IQTCUB, Departament de Química Física, Universitat de Barcelona, 08028, Barcelona, Spain

    M. Albertí, A. Aguilar, F. Huarte-Larrañaga & J. M. Lucas

  2. Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Molecolari, Perugia, Italy

    A. Amat

  3. Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, 06123, Perugia, Italy

    F. Pirani

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Albertí, M., Amat, A., Aguilar, A. et al. A molecular dynamics study of the evolution from the formation of the \({\text {C}}_{6}{\text {F}}_{6}\)–(\({\text {H}}_{2}{\text {O}})_{n}\) small aggregates to the \({\text {C}}_{6}{\text {F}}_{6}\) solvation. Theor Chem Acc 134, 61 (2015). https://doi.org/10.1007/s00214-015-1662-2

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