Effects of confinement on anomalies and phase transitions of core-softened fluids

• Published in: The Journal of chemical physics Vol. 142; no. 13; p. 134502
• Main Authors: Krott, Leandro B, Bordin, José Rafael, Barraz, Jr, Ney M, Barbosa, Marcia C
• Format: Journal Article
• Language: English
• Published: United States 07.04.2015
• Subjects: Diffusion; Molecular Dynamics Simulation; Phase Transition; Porosity; Pressure; Thermodynamics; Water - chemistry
• ISSN: 1089-7690
• DOI: 10.1063/1.4916563

We use molecular dynamics simulations to study how the confinement affects the dynamic, thermodynamic, and structural properties of a confined anomalous fluid. The fluid is modeled using an effective pair potential derived from the ST4 atomistic model for water. This system exhibits density, structural, and dynamical anomalies, and the vapor-liquid and liquid-liquid critical points similar to the quantities observed in bulk water. The confinement is modeled both by smooth and structured walls. The temperatures of extreme density and diffusion for the confined fluid show a shift to lower values while the pressures move to higher amounts for both smooth and structured confinements. In the case of smooth walls, the critical points and the limit between fluid and amorphous phases show a non-monotonic change in the temperatures and pressures when the nanopore size is increase. In the case of structured walls, the pressures and temperatures of the critical points varies monotonically with the pore size. Our results are explained on basis of the competition between the different length scales of the fluid and the wall-fluid interaction.