Panahian Jand, Sara and Nourbakhsh, Zahra and Delle Site, Luigi
(2022)
*Nuclear Quantum Effects in Fullerene-Fullerene Aggregation in Water.*
Front. Chem., 10
.
pp. 1-8.

Full text not available from this repository.

Official URL: doi: 10.3389/fchem.2022.1072665

## Abstract

We studied the effects of the quantum delocalization in space of the hydrogen atoms of water in the aggregation process of two fullerene molecules. We considered a case using a purely repulsive water–fullerene interaction, as such a situation has shown that water-mediated effects play a key role in the aggregation process. This study becomes feasible, at a reduced computational price, by combining the path integral (PI) molecular dynamics (MD) method with a recently developed open-system MD technique. Specifically, only the mandatory solvation shell of the two fullerene molecules was considered at full quantum resolution, while the rest of the system was represented as a mean-field macroscopic reservoir of particles and energy. Our results showed that the quantum nature of the hydrogen atoms leads to a sizable difference in the curve of the free energy of aggregation; that is, that nuclear quantum effects play a relevant role.

Item Type: | Article |
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Subjects: | Mathematical and Computer Sciences Mathematical and Computer Sciences > Mathematics Mathematical and Computer Sciences > Mathematics > Applied Mathematics |

Divisions: | Department of Mathematics and Computer Science > Institute of Mathematics |

ID Code: | 2932 |

Deposited By: | Monika Drueck |

Deposited On: | 17 Apr 2023 09:14 |

Last Modified: | 17 Apr 2023 09:14 |

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