Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces

2021 ◽  
Author(s):  
Randall T. Cygan ◽  
Jeffery A. Greathouse ◽  
Andrey G. Kalinichev
Keyword(s):  
Molecular Simulation ◽  
Nanoporous Materials ◽  
Aqueous Interfaces

Enhanced Degradation of Pesticide Dichlorophen by Laccase Immobilized on Nanoporous Materials: A Cytotoxic and Molecular Simulation Investigation

2018 ◽  
Vol 29 (4) ◽  
pp. 1073-1080 ◽  
Author(s):  
Abraham Vidal-Limon ◽  
Patricia Concepción García Suárez ◽  
Evarista Arellano-García ◽  
Oscar E. Contreras ◽  
Sergio A. Aguila
Keyword(s):  
Molecular Simulation ◽  
Nanoporous Materials ◽  
Enhanced Degradation

Transport of Methane Confined in Nanoscale Silica Pores

2011 ◽  
Vol 347-353 ◽  
pp. 3425-3429
Author(s):  
Qing Yin Zhang ◽  
Dong Lai Qi
Keyword(s):  
Natural Gas ◽  
Molecular Simulation ◽  
Amorphous Silica ◽  
Diffusion Coefficients ◽  
Nanoporous Materials ◽  
Surface Structures ◽  
Compressed Natural Gas ◽  
Promising Alternative ◽  
Increasing Temperature ◽  
Diffusion Behaviors

Natural gas (methane is the primary constituent) adsorbed on nanoporous materials is a promising alternative to compressed natural gas as a cleaning fuel. To understand the transport of methane confined in a nanoscale pore is useful for developing and optimizing some related industry processes. Equilibrium molecular simulation were carried out to study the transport behaviors of methane confined in two types silica pores, a cristobalite silica pore and an amorphous silica pore. Many factors, such as temperatures, densities of methane and surface structures of pore, which could affect the transport of methane, were examined in simulations. Simulations calculated the diffusion coefficients of methane at different densities and temperatures. The detailed microscopic structures of pores have a great correlation with the diffusion behaviors of methane. The diffusion coefficients of methane increased with increasing temperature, but decreased with the increase of density.

scholarly journals RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

2015 ◽  
Vol 42 (2) ◽  
pp. 81-101 ◽  
Author(s):  
David Dubbeldam ◽  
Sofía Calero ◽  
Donald E. Ellis ◽  
Randall Q. Snurr
Keyword(s):  
Molecular Simulation ◽  
Nanoporous Materials ◽  
Simulation Software ◽  
And Diffusion

Establishing upper bounds on CO2 swing capacity in sub-ambient pressure swing adsorption via molecular simulation of metal–organic frameworks

2017 ◽  
Vol 5 (24) ◽  
pp. 12258-12265 ◽  
Author(s):  
Jongwoo Park ◽  
Ryan P. Lively ◽  
David S. Sholl
Keyword(s):  
Molecular Simulation ◽  
Pressure Swing Adsorption ◽  
Ambient Pressure ◽  
Metal Organic Frameworks ◽  
Upper Bounds ◽  
Nanoporous Materials ◽  
Metal Organic ◽  
Pressure Swing

Nanoporous materials are identified with CO2 swing capacities up to 40 mol kg−1 using a pressure swing from 0.1 bar to 2.0 bar at subambient conditions.

scholarly journals Molecular Simulation of Sorption-Induced Deformation in Atomistic Nanoporous Materials

Langmuir ◽  
2019 ◽  
Vol 35 (24) ◽  
pp. 7751-7758 ◽  
Author(s):  
Mingyang Chen ◽  
Benoit Coasne ◽  
Robert Guyer ◽  
Dominique Derome ◽  
Jan Carmeliet
Keyword(s):  
Molecular Simulation ◽  
Nanoporous Materials
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