Exploring the Thermodynamics and Dynamics of CO2 Using Rigid Models
Understanding the behavior of carbon dioxide (CO2) under varying thermodynamic conditions is essential for optimizing processes such as Carbon Capture and Storage (CCS) and supercritical fluid extraction. This study employs molecular dynamics (MD) simulations with the EPM2 and TraPPE-small force fie...
| Autores: | , , , |
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| Tipo de documento: | artigo |
| Estado: | Versão publicada |
| Data de publicação: | 2025 |
| País: | España |
| Recursos: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositório: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/389104 |
| Acesso em linha: | http://hdl.handle.net/10261/389104 https://api.elsevier.com/content/abstract/scopus_id/85216113493 |
| Access Level: | Acceso aberto |
| Palavra-chave: | Carbon dioxide EPM2 force field LAMMPS Molecular dynamics Phase behavior Subcritical and supercritical isobars Thermophysical properties TraPPE force field |
| Resumo: | Understanding the behavior of carbon dioxide (CO2) under varying thermodynamic conditions is essential for optimizing processes such as Carbon Capture and Storage (CCS) and supercritical fluid extraction. This study employs molecular dynamics (MD) simulations with the EPM2 and TraPPE-small force fields to examine CO2 phase behavior, structural characteristics, and transport properties across a temperature range of 228–500 K and pressures from 1 to 150 atm. Our findings indicate a good agreement between simulated and experimental liquid–vapor coexistence curves, validating the capability of both force fields to model CO2 accurately in a wide range of thermodynamical conditions. Radial distribution functions (RDFs) reveal distinct interaction patterns in liquid and supercritical phases, while mean squared displacement (MSD) analyses show diffusivity increasing from (Formula presented.) m2/s at 300 K to (Formula presented.) m2/s at 500 K. Additionally, response functions such as the heat capacity effectively capture phase transitions. These findings provide quantitative insights into CO2 phase behavior and transport properties, enhancing the predictive reliability of simulations for CCS and related industrial technologies. This work bridges gaps in the CO2 modeling literature and highlights the potential of MD simulations in advancing sustainable applications. |
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