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Simulations of vapor-liquid equilibria

Nath S K, Esoobedo F A and de Pablo J J 1998 On the simulation of vapor-liquid equilibria for alkanes J. Chem. Phys. 108 9905-11... [Pg.2287]

Garzon B, Lago S, Vega C et al (1994) Computer simulation of vapor-liquid equilibria of linear quadrupolar fluids. Departures from the principle of corresponding states. J Chem Phys 101(5) 4166-4176... [Pg.52]

S. T. Cui, P. T. Cummings, and H. D. Cochran, Fluid Phase Equilibria, 141, 45 (1997). Configurational Bias Gibbs Ensemble Monte Carlo Simulation of Vapor-Liquid Equilibria of Linear and Short-Branched Alkanes. [Pg.395]

Estimated Critical Properties from GEMC Simulations OF Vapor-Liquid Equilibria... [Pg.321]

Nath SK, de Pablo JJ (2000) Simulation of vapor-liquid equilibria for branched alkanes. Mol... [Pg.244]

Bukowski, R., Szalewicz, K. (2001). Complete ab initio three-body nonadditive potential in monte carlo simulations of vapor-liquid equilibria and pure phases of argon. Journal of Chemical Physics, 114, 9518. [Pg.188]

Smit B, Karaborni S and Siepmann J I 1995 Computer simulations of vapor-liquid phase equilibria of n-alkanesJ. Chem. Phys. 102 2126-40... [Pg.2287]

The most important aspect of the simulation is that the thermodynamic data of the chemicals be modeled correctly. It is necessary to decide what equation of state to use for the vapor phase (ideal gas, Redlich-Kwong-Soave, Peng-Robinson, etc.) and what model to use for liquid activity coefficients [ideal solutions, solubility parameters, Wilson equation, nonrandom two liquid (NRTL), UNIFAC, etc.]. See Sec. 4, Thermodynamics. It is necessary to consider mixtures of chemicals, and the interaction parameters must be predictable. The best case is to determine them from data, and the next-best case is to use correlations based on the molecular weight, structure, and normal boiling point. To validate the model, the computer results of vapor-liquid equilibria could be checked against experimental data to ensure their validity before the data are used in more complicated computer calculations. [Pg.89]

F. Y. Hansen, J. P. O Connell, and J. Abildskov, 2007c, State Conditions Transferability of Vapor-Liquid Equilibria via Fluctuation Solution Theory with Correlation Function Integrals from Molecular Dynamics Simulation, Fluid Phase Equilibria, 260,169. Reprinted with permission from Elsevier.)... [Pg.146]

Such an NVT Gibbs ensemble method has become a popular tool for investigating the pure component vapor-liquid equilibrium of simple molecules and poljuneric species. The technique has been used for simulating the vapor-liquid equilibria of simple gases such as nitrogen (160). The NPT variant of this technique has been widely used for the simulation of vapor-liquid and liquid-liqiud mixture equilibria. The applications of this technique can be found in studies of the vapor-liquid mixture eqiulibria of methane, ethane, and carbon dioxide (161) as well as of nitrogen and butane mixtures (160). [Pg.4809]

Kumar, S. K. Szleifer, I. Panagiotopoulos, A. Z., Molecular simulation of the pure n-hexadecane vapor-liquid equilibria at elevated temperature, Phys. Rev. Lett. 1991, 66, 2935... [Pg.383]

The simulation techniques presented above can be applied to all first order phase transitions provided that an appropriate order parameter is identified. For vapor-liquid equilibria, where the two coexisting phases of the fluid have the a similar structure, the density (a thermodynamic property) was an appropriate order parameter. More generally, the order parameter must clearly distinguish any coexisting phases from each other. Examples of suitable order parameters include the scalar order parameter for study of nematic-isotropic transitions in liquid crystals [87], a density-based order parameter for block copolymer systems [88], or a bond order parameter for study of crystallization [89]. Having specified a suitable order parameter, we now show how the EXEDOS technique introduced earlier can be used to obtain in a particularly effective manner for simulations of crystallization [33]. The Landau free energy of the system A( ) can then be related to P,g p( ((/"))... [Pg.106]

Fig. 3. Phase diagram (vapor-liquid equilibria) for a truncated Lennard-Iones fluid. The squares correspond with the results of this work, and the triangles show results reported by Wilding et al. [26]. Statistical errors are smaller than the symbol size. The solid line is an Ising form fit to the simulation data. Fig. 3. Phase diagram (vapor-liquid equilibria) for a truncated Lennard-Iones fluid. The squares correspond with the results of this work, and the triangles show results reported by Wilding et al. [26]. Statistical errors are smaller than the symbol size. The solid line is an Ising form fit to the simulation data.
The problems solved in Chapters 5 and 6 are simple problems with many numerical parameters specified. You may have wondered where those numbers came from. In a real case, of course, you will have to make design choices and discover their impact. In chemical engineering, as in real life, these choices have consequences. Thus, you must make mass and energy balances that take into account the thermodynamics of chemical reaction equilibria and vapor-liquid equilibria as well as heat transfer, mass transfer, and fluid flow. To do this properly requires lots of data, and the process simulators provide excellent databases. Chapters 2-4 discussed some of the ways in which thermodynamic properties are calculated. This chapter uses Aspen Plus exclusively. You will have to make choices of thermodynamic models and operating parameters, but this will help you learn the field of chemical engineering. When you complete this chapter, you may not be a certified expert in using Aspen Plus , but you will be capable of actually simulating a process that could make money. [Pg.89]

The GEMC just described can be used to study the phase equilibria, e.g., vapor-liquid equilibria or either pure fluids or mixtures. For phase equilibria in pore, this method has been applied to cylindrical pore [88]. This method basically involves the simulation of two simulation boxes. If the two boxes are volumes within the pore (called pore-pore GEMC), the method provides... [Pg.259]


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