“… 11 Binodal curves of confined and bulk n C 5 , i C 5 , and neo C 5 . The circles and diamonds are for confined C 5 in a (30, 30) SWNT and a nanoslit from gauge-cell MC, the squares are for bulk C 5 from GEMC, and the dashed curves are for bulk C 5 from experiments. − …”
Capillary phase transitions of linear (from C(1) to C(12)) and branched (C(5) isomers) alkanes in single-walled carbon nanotubes have been investigated using the gauge-cell Monte Carlo simulation. The isotherm at a supercritical temperature increases monotonically with chemical potential and coincides with that from the traditional grand canonical Monte Carlo simulation, whereas the isotherm at a subcritical temperature exhibits a sigmoid van der Waals loop including stable, metastable, and unstable regions. Along this loop, the coexisting phases are determined using an Maxwell equal-area construction. A generic confinement effect is found that reduces the saturation chemical potential, lowers the critical temperature, increases the critical density, and shrinks the phase envelope. The effect is greater in a smaller diameter nanotube and is greater in a nanotube than in a nanoslit.
“… 11 Binodal curves of confined and bulk n C 5 , i C 5 , and neo C 5 . The circles and diamonds are for confined C 5 in a (30, 30) SWNT and a nanoslit from gauge-cell MC, the squares are for bulk C 5 from GEMC, and the dashed curves are for bulk C 5 from experiments. − …”
Capillary phase transitions of linear (from C(1) to C(12)) and branched (C(5) isomers) alkanes in single-walled carbon nanotubes have been investigated using the gauge-cell Monte Carlo simulation. The isotherm at a supercritical temperature increases monotonically with chemical potential and coincides with that from the traditional grand canonical Monte Carlo simulation, whereas the isotherm at a subcritical temperature exhibits a sigmoid van der Waals loop including stable, metastable, and unstable regions. Along this loop, the coexisting phases are determined using an Maxwell equal-area construction. A generic confinement effect is found that reduces the saturation chemical potential, lowers the critical temperature, increases the critical density, and shrinks the phase envelope. The effect is greater in a smaller diameter nanotube and is greater in a nanotube than in a nanoslit.
“…The corresponding data for DMP (1) + CH 4 (2) are compiled in the Tables 10 and 11. For this system it proved possible to fit the experimental densities over the whole mole fraction range 0 e x 1 e 1.0 under inclusion of the published data for neat methane (Setzmann and Wagner, 1991) and DMP (Das et al, 1977;Gonzalez and Lee, 1968). Representative examples for the quality of the fits and the experimental densities are compiled in Figures 1-5.…”
Densities for octamethylcyclotetrasiloxane + methane and
2,2-dimethylpropane + methane have been
determined in the one-phase region at temperatures between 294 and 433
K for a maximum pressure of
200 MPa in a piston cylinder apparatus. Polynomials capable of
describing the density as a function of
P, T, and composition have been
derived.
“…Overwhelming points locate in the error range of ±5%. [11], [12] Ethane, [13] n-Propane, [14] n-Butane, [15] iso-Butane, [16] n-Pentane [17] and iso-/neo-Pentane [18], [19] calculated by Eq 10. Generally, the isomers exhibit the lower triple point and critical point relative to the normal alkanes, but the higher ones compared to the 1C less n-alkane.…”
A general and simple state equation for all gases is proposed based on the theory that the elastic collision between the boundary and gas molecules contributes the pressure, whilst the completely inelastic collision contributes the exchange of heat between the gas and the surrounding via boundary. In addition, at the high density and temperature, the high frequency of collision abates the distance of molecular motion, thus the effect of molecular mass is significant. Therefore, the gravity is introduced into the state equation. The general state equation covers the whole temperature range below the critical temperature. The full thermodynamic data of liquid-gas equilibrium at saturation of 39 substances including the light and heavy water are used for the fitting of equation. The general state equation fits the reference data well except the temperature near to the critical temperature. Moreover, the theory is applicable for the liquid, and the calculation of thermodynamic parameters such as the specific heat capacity.
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