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Ion separation and water purification by applying external electric field on porous graphene membrane

Nano Research 2018年第4期11卷 2229-2236页

作者： amir lohrasebi Samaneh Rikhtehgaran Department of Physics University of Isfahan Isfahan 81746-73441 Iran School of Nano Science Institute for Research in Fundamental Sciences (IPM) Tehran 19395-5531 Iran Department of Physics Florida Atlantic University 777 Glades Road Boca Raton FL 33431-0991 USA

Using molecular dynamics （MD） simulations, a porous graphene membrane was exposed to external electric fields to separate positive and negative ions from salt-water and to produce fresh water. It was observed that, by increasing the strength of the applied electric field, ion separation improved noticeably. In addition, to obtain fresh water, the designed system included two graphene membranes, which are exposed to two external electric fields in opposite directions. Ion rejection was found to be greater than 93% for the electric field of 10 mV/A and higher. This atomic-level simulation increases the understanding of electric field effects on desalination using multilayer graphene membranes and can be helpful in designing more efficient membranes.

关键词： desalination nanoporous graphene membrane ion separation molecular dynamicss imulation electric field

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Modeling the epidemic dynamics of COVID-19: Agent-based approach including molecular dynamics simulation and SEIR type methods

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International Journal of Modeling, Simulation, and Scientific Computing 2021年第6期12卷 168-181页

作者： Fatemeh Aghaei amir lohrasebi Department of Physics University of Isfahan Isfahan 81746-73441Iran

In this study, we developed a SEIR model, including social interactions and individualhuman mobility in everyday activities. For this purpose, daily mobility of people wasconsidered by using the molecular dynamic method and the virus spreading was modeledemploying the ordinary SEIR scheme. Utilizing this model, the variation of populationsize, density, and health strategy as well as the effect of busy places such as malls,were considered. The results show that our flexible model is able to consider the effectsof different parameters such as distance between peoples, local population density andhealth strategy in the outbreak.

关键词： COVID-19 epidemiology modeling SEIR model molecular dynamics model

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