Water and Carbon Dioxide Capillary Bridges in Nanoscale Slit Pores: Effects of Temperature, Pressure, and Salt Concentration on the Water Contact Angle.

ABSTRACT: We perform molecular dynamics (MD) simulations of a nanoscale water capillary bridge (WCB) surrounded by carbon dioxide over a wide range of temperatures and pressures (T = 280-400 K and carbon dioxide pressures PCO2 ≈ 0-80 MPa). The water-carbon dioxide system is confined by two parallel silica-based surfaces (hydroxylated β-cristobalite) separated by h = 5 nm. The aim of this work is to study the WCB contact angle (θ_c) as a function of T and PCO2. Our simulations indicate that θ_c varies weakly with temperature and pressure: Δθ_c ≈ 10-20° for PCO2 increasing from ≈0 to 80 MPa (T = 320 K); Δθ_c ≈ -10° for T increasing from 320 to 360 K (with a fixed amount of carbon dioxide). Interestingly, at all conditions studi

SUBMITTER: Prado Camargo A 

PROVIDER: S-EPMC11375785 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature