A molecular dynamics study of the evolution from the formation of the $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 -( $${\text {H}}_{2}{\text {O}})_{n}$$ H 2 O ) n small aggregates to the $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 solvation
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1662-2 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1662-2 | ||
| 245 | 0 | 2 | |a A molecular dynamics study of the evolution from the formation of the $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 -( $${\text {H}}_{2}{\text {O}})_{n}$$ H 2 O ) n small aggregates to the $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 solvation |h [Elektronische Daten] |c [M. Albertí, A. Amat, A. Aguilar, F. Huarte-Larrañaga, J. Lucas, F. Pirani] |
| 520 | 3 | |a The interaction between hexafluorobenzene, $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 , and $${\text {H}}_{2}$$ H 2 O is investigated to construct a force field for molecular dynamics simulations. In order to construct the $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 - $${\text {H}}_{2}$$ 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 $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 and $${\text {H}}_{2}$$ 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 $${\text {H}}_{2}{\text {O}}$$ H 2 O - $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 . By using the constructed force field, the structure and energetics of some small aggregates [ $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 -( $${\text {H}}_{2}{\text {O}})_{n}$$ H 2 O ) n ( $$n= 1{\text {--}}6$$ n = 1 -- 6 )], the formation of the first solvation shell [ $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 -( $${\text {H}}_{2}{\text {O}})_{n}$$ H 2 O ) n ( $$n = 9{\text {--}}36$$ n = 9 -- 36 )] and the solvation of $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 by 400 molecules of $${\text {H}}_{2}$$ H 2 O have been investigated. The $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 -( $${\text {H}}_{2}{\text {O}})_{n}$$ H 2 O ) n ( $$n= 1{\text {--}}6$$ n = 1 -- 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 $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 . Moreover, in order to approximate the system formed by one $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 and 400 $${\text {H}}_{2}$$ H 2 O molecules to a large (infinite) system, periodic boundary conditions have been imposed in the simulation of the solvation of $${\text {C}}_{6}{\text {F}}_{6}$$ C 6 F 6 . | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Weak interactions |2 nationallicence | |
| 690 | 7 | |a Semi-empirical potential |2 nationallicence | |
| 690 | 7 | |a Solvation shells |2 nationallicence | |
| 690 | 7 | |a Hydration |2 nationallicence | |
| 700 | 1 | |a Albertí |D M. |u IQTCUB, Departament de Química Física, Universitat de Barcelona, 08028, Barcelona, Spain |4 aut | |
| 700 | 1 | |a Amat |D A. |u Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Molecolari, Perugia, Italy |4 aut | |
| 700 | 1 | |a Aguilar |D A. |u IQTCUB, Departament de Química Física, Universitat de Barcelona, 08028, Barcelona, Spain |4 aut | |
| 700 | 1 | |a Huarte-Larrañaga |D F. |u IQTCUB, Departament de Química Física, Universitat de Barcelona, 08028, Barcelona, Spain |4 aut | |
| 700 | 1 | |a Lucas |D J. |u IQTCUB, Departament de Química Física, Universitat de Barcelona, 08028, Barcelona, Spain |4 aut | |
| 700 | 1 | |a Pirani |D F. |u Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, 06123, Perugia, Italy |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/5(2015-05-01), 1-12 |x 1432-881X |q 134:5<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1662-2 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1662-2 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Albertí |D M. |u IQTCUB, Departament de Química Física, Universitat de Barcelona, 08028, Barcelona, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Amat |D A. |u Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Molecolari, Perugia, Italy |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Aguilar |D A. |u IQTCUB, Departament de Química Física, Universitat de Barcelona, 08028, Barcelona, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Huarte-Larrañaga |D F. |u IQTCUB, Departament de Química Física, Universitat de Barcelona, 08028, Barcelona, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Lucas |D J. |u IQTCUB, Departament de Química Física, Universitat de Barcelona, 08028, Barcelona, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Pirani |D F. |u Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, 06123, Perugia, Italy |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/5(2015-05-01), 1-12 |x 1432-881X |q 134:5<1 |1 2015 |2 134 |o 214 | ||