Abstract
Confined systems exhibit interesting properties that are applied to the fields of lubrication, adhesion and nanotechnology. The replica exchange molecular simulation method was applied to calculate the phase equilibrium points of Lennard–Jones particles in a two-dimensional confined system. The liquid–solid phase equilibrium points and the solid structure with a dependency of the slit width were determined and the order parameter of the solid structure was analyzed. Such confined systems are shown to be favorable for manipulation of the phase equilibrium points.
Highlights
Confined systems have very different features from bulk systems.[1,2] These features have found application in lubrication, adhesion, nanotechnology and nanomaterials, and have, attracted a lot of research
The phase equilibrium point was determined from the temperature where the significant peak of CP appeared
We study the liquid–solid phase equilibrium simulation with the replica exchange (RE) Monte Carlo simulation
Summary
Confined systems have very different features from bulk systems.[1,2] These features have found application in lubrication, adhesion, nanotechnology and nanomaterials, and have, attracted a lot of research. For a one-dimensional confinement, Koga et al used a molecular simulation to study the formation of an ordered ice nanotube inside carbon nanotubes.[3] Certain solid structures predicted by the simulation were confirmed experimentally by Maniwa et al.[4] A complex diameter–pressure– temperature phase diagram of the ice/water in the carbon nanotube was reported by Takaiwa et al.[5]. Bai et al studied multiwalled ice helixes and ice nanotubes They reported six phases of high-density nano-ice within the carbon nanotubes.[6] Another type of confinement has been investigated where Tadokoro investigated a tube structure composed of a crystal structure with a nanoscale cavity, and water was injected into the nanoscale cavity.[7]. To clarify the solid structure and validate the phase equilibrium points, we analyze the order parameter of the solid structure
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
