scholarly journals Study of homogeneous bubble nucleation in liquid carbon dioxide by a hybrid approach combining molecular dynamics simulation and density gradient theory

2018 ◽  
Vol 148 (12) ◽  
pp. 124702 ◽  
Author(s):  
K. Langenbach ◽  
M. Heilig ◽  
M. Horsch ◽  
H. Hasse
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Density Gradient ◽  
Hybrid Approach ◽  
Bubble Nucleation ◽  
Dynamics Simulation ◽  
Gradient Theory ◽  
Liquid Carbon ◽  
Density Gradient Theory

scholarly journals Study of Homogeneous Bubble Nucleation in Liquid Carbon Dioxide by a Hybrid Approach Combining Molecular Dynamics Simulation and Density Gradient Theory

2018 ◽  
Author(s):  
Kai Langenbach ◽  
Manfred Heilig ◽  
Hans Hasse
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Density Gradient ◽  
Molecular Model ◽  
Bubble Nucleation ◽  
New Method ◽  
Nucleation Theory ◽  
Dynamics Simulation ◽  
Gradient Theory ◽  
Density Gradient Theory

A new method for predicting homogeneous bubble nucleation rates of pure compounds from vapor-liquid equilibrium (VLE) data is presented. It combines molecular dynamics simulation on the one side with density gradient theory using an equation of state (EOS) on the other. The new method is applied here to predict bubble nucleation rates in metastable liquid carbon dioxide (CO2). The molecular model of CO2 is taken from previous work of our group. PC-SAFT is used as an EOS. The consistency between the molecular model and the EOS is achieved by adjusting the PC-SAFT parameters to VLE data obtained from the molecular model. The influence parameter of density gradient theory is fitted to the surface tension of the molecular model. Massively parallel molecular dynamics simulations are performed close to the spinodal to compute bubble nucleation rates. From these simulations, the kinetic prefactor of the hybrid nucleation theory is estimated, whereas the nucleation barrier is calculated from density gradient theory. This enables the extrapolation of molecular simulation data to the whole metastable range including technically relevant densities. The results are tested against available experimental data and found to be in good agreement. The new method does not suffer from typical deficiencies of classical nucleation theory concerning the thermodynamic barrier at the spinodal and the bubble size dependence of surface tension, which is typically neglected in classical nucleation theory. In addition, the density in the center of critical bubbles and their surface tension is determined as a function of their radius. The usual linear Tolman correction to the capillarity approximation is found to be invalid.

Molecular dynamics simulation of carbon dioxide diffusion in NaA zeolite: assessment of surface effects and evaluation of bulk-like properties

2020 ◽  
Vol 22 (39) ◽  
pp. 22529-22536
Author(s):  
Sofia O. Slavova ◽  
Anastasia A. Sizova ◽  
Vladimir V. Sizov
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Surface Effects ◽  
Dynamics Simulation ◽  
Naa Zeolite ◽  
Lta Zeolite ◽  
And Diffusion ◽  
Diffusion Activation

Simulation study of surface effects and diffusion in CO2-loaded cationic LTA zeolite produced CO2 and Na+ diffusion activation energies.

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