Potential models for the simulation of methane adsorption on graphene: development and CCSD(T) benchmarks-Reference-Cited by-同舟云学术

Potential models for the simulation of methane adsorption on graphene: development and CCSD(T) benchmarks

Author:

Vekeman J.¹²³⁴⁵^ORCID,G. Cuesta I.¹²³⁴⁶,Faginas-Lago N.⁵⁷⁸⁹¹⁰^ORCID,Wilson J.¹²³⁴,Sánchez-Marín J.¹²³⁴,Sánchez de Merás A.¹²³⁴⁶^ORCID

Affiliation:

1. Instituto de Ciencia Molecular

2. Parc cientifico de la Universidad de Valencia

3. E-46980 Paterna

4. Spain

5. Dipartimento di Chimica

6. Departamento de Química Física

7. Biologia e Biotecnologie

8. Università di Perugia

9. 06123 Perugia

10. Italy

Abstract

Different force fields for the graphene–CH₄ system are proposed including pseudo-atom and full atomistic models.

Funder

Fondazione Cassa di Risparmio di Perugia

Horizon 2020 Framework Programme

Ministero dell’Istruzione, dell’Università e della Ricerca

Università degli Studi di Perugia

Universitat de València

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

Reference63 articles.

1. UNFCCC, Conference of the Parties (COP), Adoption of the Paris Agreement, Proposal by the President , 2015

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