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

scholarly journals Molecular Simulation of Shale Gas Adsorption and Diffusion in Clay Nanopores

Computation ◽  
2015 ◽  
Vol 3 (4) ◽  
pp. 687-700 ◽  
Author(s):  
Hongguang Sui ◽  
Jun Yao ◽  
Lei Zhang
Keyword(s):  
Molecular Simulation ◽  
Shale Gas ◽  
Gas Adsorption ◽  
And Diffusion

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

scholarly journals Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers

Membranes ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 98 ◽  
Author(s):  
Niki Vergadou ◽  
Doros N. Theodorou
Keyword(s):  
Small Molecules ◽  
Molecular Simulation ◽  
Glassy Polymer ◽  
Polymeric Materials ◽  
Gas Separations ◽  
Polymeric Systems ◽  
Wide Range ◽  
Multiscale Problem ◽  
Polymer Configurations ◽  
And Diffusion

With a wide range of applications, from energy and environmental engineering, such as in gas separations and water purification, to biomedical engineering and packaging, glassy polymeric materials remain in the core of novel membrane and state-of the art barrier technologies. This review focuses on molecular simulation methodologies implemented for the study of sorption and diffusion of small molecules in dense glassy polymeric systems. Basic concepts are introduced and systematic methods for the generation of realistic polymer configurations are briefly presented. Challenges related to the long length and time scale phenomena that govern the permeation process in the glassy polymer matrix are described and molecular simulation approaches developed to address the multiscale problem at hand are discussed.

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 Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages

2018 ◽  
Vol 14 (11) ◽  
pp. 5567-5582 ◽  
Author(s):  
Hannes H. Loeffler ◽  
Stefano Bosisio ◽  
Guilherme Duarte Ramos Matos ◽  
Donghyuk Suh ◽  
Benoit Roux ◽  
...  
Keyword(s):  
Free Energy ◽  
Molecular Simulation ◽  
Simulation Software ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Software Packages

scholarly journals Molecular simulation of CO2/CH4/H2O competitive adsorption and diffusion in brown coal

RSC Advances ◽  
2019 ◽  
Vol 9 (6) ◽  
pp. 3004-3011 ◽  
Author(s):  
Wenning Zhou ◽  
Haobo Wang ◽  
Zhe Zhang ◽  
Hongxia Chen ◽  
Xunliang Liu
Keyword(s):  
Molecular Simulation ◽  
Brown Coal ◽  
Competitive Adsorption ◽  
Md Simulations ◽  
And Diffusion

Competitive adsorption and diffusion behaviours of CO2/CH4/H2O in brown coal were explored by GCMC and MD simulations.

Small-molecule gas sorption and diffusion in coal: Molecular simulation

Energy ◽  
2010 ◽  
Vol 35 (7) ◽  
pp. 2939-2944 ◽  
Author(s):  
Haixiang Hu ◽  
Xiaochun Li ◽  
Zhiming Fang ◽  
Ning Wei ◽  
Qianshu Li
Keyword(s):  
Molecular Simulation ◽  
Small Molecule ◽  
Gas Sorption ◽  
And Diffusion
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