The properties of sulfolane as a physical absorbent for CO2 and H2S acid gases are studied by using density functional theory and molecular dynamics computational chemistry methods with the objective of obtaining a microscopic picture of the use of this solvent for natural gas sweetening purposes. The reported results herein provide the information on intermolecular forces between the absorbent and acid gas molecules, structural changes upon absorption, and the behavior of acid gases at solvent-gas interfaces. Likewise, the cytotoxicity of sulfolane is analyzed through molecular dynamics studies of its interaction with model lipid biomembranes.