RESUMEN
The free-energy model can extend the lattice Boltzmann method to multiphase systems. However, there is a lack of models capable of simulating multicomponent multiphase fluids with partial miscibility. In addition, existing models cannot be generalized to honor thermodynamic information provided by any multicomponent equation of state of choice. In this paper, we introduce a free-energy lattice Boltzmann model where the forcing term is determined by the fugacity of the species, the thermodynamic property that connects species partial pressure to chemical potential calculations. By doing so, we are able to carry out multicomponent multiphase simulations of partially miscible fluids and generalize the methodology for use with any multicomponent equation of state of interest. We test this fugacity-based lattice Boltzmann method for the cases of vapor-liquid equilibrium for two- and three-component mixtures in various temperature and pressure conditions. We demonstrate that the model is able to reliably reproduce phase densities and compositions as predicted by multicomponent thermodynamics and can reproduce different characteristic pressure-composition and temperature-composition envelopes with a high degree of accuracy. We also demonstrate that the model can offer accurate predictions under dynamic conditions.
RESUMEN
Designing proper fluid-wall interaction forces to achieve proper wetting conditions is an important area of interest in pseudopotential lattice Boltzmann models. In this paper, we propose a modified fluid-wall interaction force that applies for pseudopotential models of both single-component fluids and partially miscible multicomponent fluids, such as hydrocarbon mixtures. A reliable correlation that predicts the resulting liquid contact angle on a flat solid surface is also proposed. This correlation works well over a wide variety of pseudopotential lattice Boltzmann models and thermodynamic conditions.
RESUMEN
The lack of thermodynamic consistency is a well-recognized problem in the single-component pseudopotential lattice Boltzmann models which prevents them from replicating accurate liquid and vapor phase densities; i.e., current models remain unable to exactly match coexisting density values predicted by the associated thermodynamic model. Most of the previous efforts had attempted to solve this problem by introducing tuning parameters, whose determination required empirical trial and error until acceptable thermodynamic consistency was achieved. In this study, we show that the problem can be alternatively solved by properly designing customized equations of state (EOSs) that replace any cubic EOS of choice during the computation of effective mass used in Shan-Chen forces. A two-parameter cubic-shaped customized EOS is introduced. Contrary to previous efforts, customization parameters in the new EOS are nonempirical and are rather derived from solving the integral mechanical stability equation, which neglects the need for any type of tuning for the attainment of rigorous thermodynamic consistency. The proposed approach reduces the errors of the coexisting densities and saturated pressure in the simulation to a maximum of 0.01% within the liquid-vapor density ratio range from O(1) to O(10^{4}), which had not been achieved in any of the previous tuning-based efforts. A straightforward way for achieving the desired surface tension via the customized EOS is also provided.
RESUMEN
A comprehensive investigation of the mechanical behavior and microstructural evolution of carbon nanotube (CNT) continuous fibers under twisting and tension is conducted using coarse-grained molecular dynamics simulations. The tensile strength of CNT fibers with random CNT stacking is found to be higher than that of fibers with regular CNT stacking. The factor dominating the mechanical response of CNT fibers is identified as individual CNT stretching. A simplified twisted CNT fiber model is studied to illustrate the structural evolution mechanisms of CNT fibers under tension. Moreover, it is demonstrated that CNT fibers can be reinforced by enhancing intertube interactions. This study would be helpful not only in the general understanding of the nano- and micro-scale factors affecting CNT fibers' mechanical behavior, but also in the optimal design of CNT fibers' architecture and performance.
