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.

Monte Carlo Molecular Simulation Study of Carbon Dioxide Sequestration into Dry and Wet Calcite Pores Containing Methane

2021 ◽  
Author(s):  
Srikanth Ravipati ◽  
Mirella Simoes Santos ◽  
Ioannis G. Economou ◽  
Amparo Galindo ◽  
George Jackson ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Monte Carlo ◽  
Molecular Simulation ◽  
Simulation Study ◽  
Carbon Dioxide Sequestration

Monte Carlo Molecular Simulation of the Hydration of K-Montmorillonite at 353 K and 625 bar

Langmuir ◽  
2004 ◽  
Vol 20 (24) ◽  
pp. 10764-10770 ◽  
Author(s):  
M. de Lourdes Chávez ◽  
Liberto de Pablo ◽  
Juan J. de Pablo
Keyword(s):  
Monte Carlo ◽  
Molecular Simulation

A conservative and a hybrid early rejection schemes for accelerating Monte Carlo molecular simulation

2014 ◽  
Vol 112 (19) ◽  
pp. 2575-2586 ◽  
Author(s):  
Ahmad Kadoura ◽  
Amgad Salama ◽  
Shuyu Sun
Keyword(s):  
Monte Carlo ◽  
Molecular Simulation

scholarly journals Monte Carlo Simulation for Exploring Mechanical Properties of Porous Materials Based on Scaled Boundary Finite Element Method

2022 ◽  
Vol 12 (2) ◽  
pp. 575
Author(s):  
Guangying Liu ◽  
Ran Guo ◽  
Kuiyu Zhao ◽  
Runjie Wang
Keyword(s):  
Mechanical Properties ◽  
Finite Element Method ◽  
Monte Carlo Simulation ◽  
Finite Element ◽  
Monte Carlo ◽  
Porous Materials ◽  
Influencing Factors ◽  
Random Models ◽  
Scaled Boundary Finite Element ◽  
Element Method

The existence of pores is a very common feature of nature and of human life, but the existence of pores will alter the mechanical properties of the material. Therefore, it is very important to study the impact of different influencing factors on the mechanical properties of porous materials and to use the law of change in mechanical properties of porous materials for our daily lives. The SBFEM (scaled boundary finite element method) method is used in this paper to calculate a large number of random models of porous materials derived from Matlab code. Multiple influencing factors can be present in these random models. Based on the Monte Carlo simulation, after a large number of model calculations were carried out, the results of the calculations were analyzed statistically in order to determine the variation law of the mechanical properties of porous materials. Moreover, this paper gives fitting formulas for the mechanical properties of different materials. This is very useful for researchers estimating the mechanical properties of porous materials in advance.

scholarly journals Modified Dual-Site Langmuir Adsorption Equilibrium Models from A GCMC Molecular Simulation

2020 ◽  
Vol 10 (4) ◽  
pp. 1311
Author(s):  
Junchao Wang ◽  
Yongjie Wei ◽  
Zhengfei Ma
Keyword(s):  
Molecular Simulation ◽  
Adsorption Energy ◽  
Pressure Swing Adsorption ◽  
Adsorption Equilibrium ◽  
Equilibrium Data ◽  
Different Temperatures ◽  
Adsorption Energies ◽  
Pressure Swing ◽  
Adsorption Equilibrium Data ◽  
Dual Site

In the modern industrial separation process, the pressure swing adsorption technology is widely used to separate and purify gases due to its low energy consumption, low cost, convenience, reliability, and environmental benignity. The basic elements of the design and application of the pressure swing adsorption process are adsorption isotherms at different temperatures for adsorbents. The dual-site Langmuir (DSL) adsorption equilibrium model is the mostly used model; however, this model is based on the assumption that the adsorption energy on the surface of an adsorbent is uniform and remains unchanged. Here, a grand canonical Monte Carlo (GCMC) molecular simulation was used to calculate the CO2 adsorption equilibrium on MIL-101 (Cr) at 298 K. MIL-101 (Cr) was chosen, as it has more a general pore structure with three different pores. The calculation results showed that the adsorption energies with different adsorption pressures fitted a normal distribution and the relationship of the average adsorption energies, E with pressures had a linear form described as: E = aP + c. With this relationship, the parameter b = k·exp(E/RT) in the DSL model was modified to b = k·exp((aP + c)/RT), and the modified DSL model (M-DSL) was used to correlate the adsorption equilibrium data on CO2-MIL-101 (Cr), C2H4-HHPAC, CH4-BPL, and CO2-H-Mordenite, showing better correlations than those of the DSL model. We also extended the parameter qm in the M-DSL model with the equation qm = k1 + k2T to adsorption equilibrium data for different temperatures. The obtained model (M-TDSL) was checked with the abovementioned adsorption equilibrium systems. The fitting results also indicated that the M-TDSL model could be used to improve the correlation of adsorption equilibrium data for different temperatures. The linear relationship between the average adsorption energy and adsorption pressure could be further tested in other adsorption equilibrium models to determine its universality.

Sign in / Sign up

Export Citation Format

Share Document