Molecular simulation of capillary phase transitions in flexible porous materials

2018 ◽  
Vol 148 (12) ◽  
pp. 124115 ◽  
Author(s):  
Vincent K. Shen ◽  
Daniel W. Siderius ◽  
Nathan A. Mahynski
Keyword(s):  
Phase Transitions ◽  
Porous Materials ◽  
Molecular Simulation

scholarly journals Quasi-averaged formulation of Stefan's linear problem in drying of cylindrical beam

2021 ◽  
pp. 13-21
Author(s):  
Bogdana Hayvas ◽  
Veronika Dmytruk
Keyword(s):  
Phase Transition ◽  
Thermal Conductivity ◽  
Heat Capacity ◽  
Phase Transitions ◽  
Porous Materials ◽  
Linear Problem ◽  
The Body ◽  
External Influence ◽  
Moving Surface ◽  
Body Components

In the process of drying of porous materials there is a moving surface separating the dried and wet areas in the body. This surface is a phase transition, which significantly depends on the properties of the material and the temperature, which is due to the external influence of the drying agent and is a function of coordinates and time, and the movement of boundaries is a consequence of phase transitions. The paper presents the properties of the material, namely: heat capacity, density, thermal conductivity coefficients to be the functions of the porosity of the material, densities and heat capacities of body components.

Molecular Simulation of Adsorption and Transport in Hierarchical Porous Materials

Langmuir ◽  
2013 ◽  
Vol 29 (25) ◽  
pp. 7864-7875 ◽  
Author(s):  
Benoit Coasne ◽  
Anne Galarneau ◽  
Corine Gerardin ◽  
François Fajula ◽  
François Villemot
Keyword(s):  
Porous Materials ◽  
Molecular Simulation ◽  
Hierarchical Porous

scholarly journals Adsorption equilibrium of nitrogen dioxide in porous materials

2018 ◽  
Vol 20 (6) ◽  
pp. 4189-4199 ◽  
Author(s):  
I. Matito-Martos ◽  
A. Rahbari ◽  
A. Martin-Calvo ◽  
D. Dubbeldam ◽  
T. J. H. Vlugt ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Nitrogen Dioxide ◽  
Porous Materials ◽  
Molecular Simulation ◽  
Adsorption Equilibrium ◽  
Reactive System ◽  
Dinitrogen Tetroxide

The effect of confinement on the equilibrium reactive system containing nitrogen dioxide and dinitrogen tetroxide is studied by molecular simulation and the reactive Monte Carlo (RxMC) approach.

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