caa a22 4500 463170296 CHVBK 20180406164811.0 cr unu---uuuuu 170326e20070801xx s 000 0 eng 10.1007/s10450-007-9066-9 doi (NATIONALLICENCE)springer-10.1007/s10450-007-9066-9 Freezing of Lennard-Jones fluid in cylindrical nanopores undertensile conditions [Elektronische Daten] [Hideki Kanda, Minoru Miyahara] We have shown the Lennard-Jones (LJ) phase diagram for a slit-shaped nanopore by molecular simulations and thermodynamically predicted the results with no adjustable parameter. With this success, LJ phase diagrams are predictable. In this study, the freezing of an LJ CH4 capillary condensate under a tensile condition in a nonstructural carbon nanopore with a cylindrical geometry was examined using molecular dynamics (MD) simulation. We employ a unit cell in contact with a bulk vapor phase, which is useful for the determination of the bulk vapor pressure in equilibrium with the molecules in a pore. The MD simulation results show liquid-solid (amorphous) phase transitions with a variation in the bulk vapor pressure. The frozen particles are arranged in concentric circular regions along the wall similar to those reported by Maddox and Gubbins. The freezing points are determined from the variations in density, enthalpy, arrangement, and structural functions. The obtained liquid-solid coexistence points are found to exhibit a significant dependence of the freezing point on the equilibrium bulk vapor pressure, forming an extraordinarily skewed curve on the p-T diagram, in contrast to the bulk phase coexistence that is represented by an almost vertical line. The origin of the significant dependence is considered to be the Laplace effect on the capillary condensate similar to the case with a slit-shaped pore. A simple model, which the authors earlier presented for slit-shaped nanopores, successfully predicted the p-T relation of the freezing point for cylindrical nanopores as well. Springer Science+Business Media, LLC, 2007 Solidification nationallicence Thermodynamic model nationallicence Molecular dynamics simulation nationallicence Kanda Hideki Energy Engineering Research Laboratory, Central Research Institute of Electric Power Industry, 240-0196, Yokosuka, Kanagawa, Japan aut Miyahara Minoru Chemical Engineering Department, Kyoto University, 615-8510, Kyoto, Japan aut Adsorption Springer US; http://www.springer-ny.com 13/3-4(2007-08-01), 191-195 0929-5607 13:3-4<191 2007 13 10450 https://doi.org/10.1007/s10450-007-9066-9 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10450-007-9066-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Kanda Hideki Energy Engineering Research Laboratory, Central Research Institute of Electric Power Industry, 240-0196, Yokosuka, Kanagawa, Japan aut NATIONALLICENCE 700 1- Miyahara Minoru Chemical Engineering Department, Kyoto University, 615-8510, Kyoto, Japan aut NATIONALLICENCE 773 0- Adsorption Springer US; http://www.springer-ny.com 13/3-4(2007-08-01), 191-195 0929-5607 13:3-4<191 2007 13 10450 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer