A study on a clathrate-like transition for carbon dioxide plus propane plus water via molecular dynamics simulations

Autor(es)

Weidmann, Arthur Benigno ; Franco, Luis Fernando Mercier ; Sum, Amadeu K. ; Pessoa Filho, Pedro de Alcantara

• Tipo de documento: Artigo Científico
• Fonte: Physical Chemistry Chemical Physics; v. N/A, p. 13-pg., 2025-08-04.

Resumo

The nucleation process of mixed clathrate hydrates, specifically carbon dioxide (CO2) and propane (C3H8) hydrates, has not been the subject of great focus in the literature, even though this system provides potential for applications such as CO2 capture and water desalinization. In this study, we present extensive molecular dynamics simulations of mixed CO2/C3H8 at different guest ratios (1 : 2, 1 : 1, and 2 : 1) in the water phase to understand the influence of guest composition in the cage types, occupation, connectivity, and transitions in the pre-nucleation, nucleation and growth, and annealing stages to a clathrate-like phase. A total of 137 mu s of trajectories is evaluated. Even though only amorphous solids are obtained, insights are proposed for the dominant cages (512, 4151062, 51263, and 4151064) and for the probabilities of cage transitions. 4151064 and especially 51263 cages are found to be crucial for the nucleation of higher C3H8 composition systems, while 512 and 51264 cages are essential for higher CO2 composition systems. A few sI and sII domains are detected, and we report the direct connection between some of them without 51263 cages as a link. A map of cage transition possibilities and probabilities is presented to demonstrate the preference of CO2 molecules for 4151062 cages instead of 51262 cages. (AU)

• Processo FAPESP: 19/17874-0 - EMU concedido no Proc. 2013/08293-7, KAHUNA upgrade - HPE Apollo Gen10 Supercomputer
• Beneficiário: Munir Salomao Skaf
• Modalidade de apoio: Auxílio à Pesquisa - Programa Equipamentos Multiusuários
• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs