Browsing by Subject "Molecular dynamics simulations"

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Formation of type III Deep Eutectic Solvents and effect of water on their intermolecular interactions

Zhekenov, Temirlan; Toksanbayev, Nursultan; Kazakbayeva, Zhanna; Shah, Dhawal; Mjalli, Farouq S. (Fluid Phase Equilibria, 2017-06-15)

Abstract Several novel applications of Deep Eutectic Solvents (DESs) have emerged recently. With a growing interest in the field, there is an urge to understand formation and functioning of these solvents at molecular ...
Intermolecular interactions and its effect within Cr3+-containing atmospheric particulate matter using molecular dynamics simulations

Shah, Dhawal; Aldamzharov, Bekbol; Bukayeva, Assel; Amouei Torkmahalleh, Mehdi; Ahmadi, Goodarz (Atmospheric Environment, 2017-10-01)

Abstract Efforts have been dedicated recently to monitor, quantify, and explore the effects of VOCs on Cr containing atmospheric particles. However, considering difficulties in real-time experimental measurements, several ...