14-17 May 2018
New Orleans
US/Central timezone

Session

Poster 3

16 May 2018, 17:15
New Orleans

New Orleans

Presentation Materials

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Filip Formalik (Group of Bioprocess and Biomedical Engineering, Faculty of Chemistry, Wrocław University of Science and Technology, Department of Theoretical Physcis, Faculty of Fundamental Problems of Technology, Wrocław University of Science and Technology)
16/05/2018, 17:15
MS 2.15: Modelling and Simulation of Porous Media: From Microstructure to Functionality
Poster

Atomic level simulations, such as molecular dynamics (MD), Monte Carlo (MC) or DFT, have recently become indispensable tools for characterization of porous materials [1]. Computational methods are often used to study adsorption, diffusion or separation mechanisms. Here, we perform density functional theory (DFT) calculations of structural properties of flexible and rigid nanoporous MOFs. For...

Mr CHAI Rukuan (MOE Key Laboratory of Petroleum Engineering / Petroleum Engineering, Beijing, China), Prof. LIU Yuetian (MOE Key Laboratory of Petroleum Engineering / Petroleum Engineering, Beijing, China), Mr WANG Junqiang (MOE Key Laboratory of Petroleum Engineering / Petroleum Engineering, Beijing, China), Ms XIN Jing (MOE Key Laboratory of Petroleum Engineering / Petroleum Engineering, Beijing, China)
16/05/2018, 18:30
MS 1.14: Transport in nanoporous materials. Theory and molecular dynamics simulations
Poster

Due to the size effect of nanochannels and the strong influence of nanochannel surfaces, these ultra-confined water and oil molecules behave extraordinary differently from their bulk counterpart. Therefore, it is of great necessary to study the adsorption and transport of water and oil molecules in the nanochannel.
In this paper, we investigate the adsorption and transport mechanism of...

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